From 9ff0335e7f33cd8b86b6ef4c3251cc7e0a6a1d0f Mon Sep 17 00:00:00 2001 From: YaphetS-jx Date: Tue, 5 Sep 2023 17:54:55 -0400 Subject: [PATCH] 1. integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc 2. clean and merge duplicate code 3. update references with 1E-5 tolerance 4. add implementation of noncollinear spin 5. change rhoTrigger defualt number 6. calculate and print magnetization of each atom 7. fix default of Nstates 8. add testsuites for noncollinear spin 9. update documentation 10. change functions for printing density and orbital --- ChangeLog | 15 + doc/.LaTeX/Introduction.tex | 1 + doc/.LaTeX/SCF.tex | 38 +- doc/.LaTeX/System.tex | 11 +- doc/Manual.pdf | Bin 827497 -> 836742 bytes src/cyclix/cyclix_forces.c | 875 +-- src/cyclix/cyclix_gradVec.c | 164 +- src/cyclix/cyclix_lapVec.c | 8 +- src/cyclix/cyclix_stress.c | 853 +-- src/cyclix/cyclix_tools.c | 43 +- src/cyclix/include/cyclix_forces.h | 31 +- src/cyclix/include/cyclix_gradVec.h | 17 +- src/cyclix/include/cyclix_stress.h | 18 +- src/eigenSolver.c | 363 +- src/eigenSolverKpt.c | 407 +- src/electronDensity.c | 367 +- src/electronicGroundState.c | 463 +- src/electrostatics.c | 177 +- src/energy.c | 121 +- src/exchangeCorrelation.c | 159 +- src/finalization.c | 26 +- src/forces.c | 1359 +++-- src/gradVecRoutines.c | 30 +- src/gradVecRoutinesKpt.c | 24 +- src/hamiltonianVecRoutines.c | 229 +- src/highT/sqParallelization.c | 43 +- src/include/eigenSolver.h | 15 +- src/include/eigenSolverKpt.h | 43 +- src/include/electronDensity.h | 22 +- src/include/electronicGroundState.h | 12 +- src/include/energy.h | 2 +- src/include/exchangeCorrelation.h | 11 + src/include/forces.h | 33 +- src/include/gradVecRoutines.h | 8 +- src/include/gradVecRoutinesKpt.h | 8 +- src/include/hamiltonianVecRoutines.h | 43 +- src/include/isddft.h | 54 +- src/include/lapVecRoutines.h | 14 +- src/include/lapVecRoutinesKpt.h | 18 +- src/include/linearSolver.h | 14 +- src/include/mixing.h | 22 +- src/include/nlocVecRoutines.h | 4 +- src/include/occupation.h | 4 +- src/include/parallelization.h | 34 +- src/include/pressure.h | 16 + src/include/spinOrbitCoupling.h | 82 +- src/include/stress.h | 36 +- src/include/tools.h | 93 +- src/initialization.c | 147 +- src/lapVecRoutines.c | 77 +- src/lapVecRoutinesKpt.c | 75 +- src/linearSolver.c | 12 +- src/md.c | 1 + src/mixing.c | 299 +- src/nlocVecRoutines.c | 18 +- src/occupation.c | 183 +- src/orbitalElecDensInit.c | 112 +- src/parallelization.c | 503 +- src/pressure.c | 746 +-- src/printing.c | 89 +- src/readfiles.c | 17 +- src/relax.c | 2 +- src/spinOrbitCoupling.c | 1233 +--- src/stress.c | 1452 ++--- src/tools.c | 321 +- src/xc/exx/exactExchange.c | 690 +-- src/xc/exx/exactExchangeEnergyDensity.c | 54 +- src/xc/exx/exactExchangeInitialization.c | 38 +- src/xc/exx/exactExchangeKpt.c | 741 ++- src/xc/exx/exactExchangePressure.c | 129 +- src/xc/exx/exactExchangeStress.c | 153 +- src/xc/exx/include/exactExchange.h | 45 +- 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.../standard/Si4_kpt_scan.refstatic | 16 +- .../high_accuracy/Si4_kpt_vdWDF1.inpt | 2 +- .../high_accuracy/Si4_kpt_vdWDF1.refout | 76 +- .../high_accuracy/Si4_kpt_vdWDF1.refstatic | 16 +- .../standard/Si4_kpt_vdWDF1.inpt | 2 +- .../standard/Si4_kpt_vdWDF1.refout | 74 +- .../standard/Si4_kpt_vdWDF1.refstatic | 16 +- .../high_accuracy/Si4_kpt_vdWDF2.inpt | 2 +- .../high_accuracy/Si4_kpt_vdWDF2.refout | 74 +- .../high_accuracy/Si4_kpt_vdWDF2.refstatic | 16 +- .../standard/Si4_kpt_vdWDF2.inpt | 2 +- .../standard/Si4_kpt_vdWDF2.refout | 71 +- .../standard/Si4_kpt_vdWDF2.refstatic | 16 +- tests/Si8/high_accuracy/Si8.refout | 71 +- tests/Si8/high_accuracy/Si8.refstatic | 24 +- tests/Si8/standard/Si8.refout | 51 +- tests/Si8/standard/Si8.refstatic | 10 +- .../high_accuracy/Si8_atom_geopt.refgeopt | 82 +- .../high_accuracy/Si8_atom_geopt.refout | 325 +- .../standard/Si8_atom_geopt.refgeopt | 70 +- .../standard/Si8_atom_geopt.refout | 183 +- .../high_accuracy/Si8_atom_geopt_d3.inpt | 2 +- .../high_accuracy/Si8_atom_geopt_d3.refgeopt | 88 +- .../high_accuracy/Si8_atom_geopt_d3.refout | 412 +- .../standard/Si8_atom_geopt_d3.inpt | 2 +- .../standard/Si8_atom_geopt_d3.refgeopt | 86 +- .../standard/Si8_atom_geopt_d3.refout | 402 +- .../high_accuracy/Si8_cell_geopt.refgeopt | 60 +- .../high_accuracy/Si8_cell_geopt.refout | 479 +- .../standard/Si8_cell_geopt.refgeopt | 48 +- .../standard/Si8_cell_geopt.refout | 229 +- .../high_accuracy/Si8_cell_geopt_d3.refgeopt | 56 +- .../high_accuracy/Si8_cell_geopt_d3.refout | 361 +- .../standard/Si8_cell_geopt_d3.refgeopt | 64 +- .../standard/Si8_cell_geopt_d3.refout | 323 +- .../high_accuracy/Si8_full_geopt.refgeopt | 684 +-- .../high_accuracy/Si8_full_geopt.refout | 2302 ++++---- .../standard/Si8_full_geopt.refgeopt | 738 +-- .../standard/Si8_full_geopt.refout | 2143 +++---- tests/Si8_kpt/high_accuracy/Si8_kpt.refout | 67 +- tests/Si8_kpt/high_accuracy/Si8_kpt.refstatic | 12 +- tests/Si8_kpt/standard/Si8_kpt.refout | 53 +- tests/Si8_kpt/standard/Si8_kpt.refstatic | 12 +- .../SiC_orthogonal_quick_relax.refgeopt | 1542 ++--- .../SiC_orthogonal_quick_relax.refout | 1376 ++--- .../SiC_orthogonal_quick_relax.refgeopt | 1460 ++--- .../SiC_orthogonal_quick_relax.refout | 1014 ++-- tests/SiH4/high_accuracy/SiH4.refout | 91 +- tests/SiH4/high_accuracy/SiH4.refstatic | 12 +- tests/SiH4/standard/SiH4.refout | 76 +- tests/SiH4/standard/SiH4.refstatic | 12 +- .../SiH4_quick/high_accuracy/SiH4_quick.inpt | 2 +- .../high_accuracy/SiH4_quick.refout | 67 +- .../high_accuracy/SiH4_quick.refstatic | 12 +- tests/SiH4_quick/standard/SiH4_quick.inpt | 2 +- tests/SiH4_quick/standard/SiH4_quick.refout | 65 +- .../SiH4_quick/standard/SiH4_quick.refstatic | 12 +- .../high_accuracy/SnO_bulk_d3.inpt | 2 +- .../high_accuracy/SnO_bulk_d3.refout | 76 +- .../high_accuracy/SnO_bulk_d3.refstatic | 16 +- tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt | 2 +- tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout | 78 +- .../standard/SnO_bulk_d3.refstatic | 16 +- .../high_accuracy/TiNi_monoclinic.refout | 66 +- .../high_accuracy/TiNi_monoclinic.refstatic | 16 +- .../standard/TiNi_monoclinic.refout | 64 +- .../standard/TiNi_monoclinic.refstatic | 16 +- .../TiO2_orthogonal_quick_md.refaimd | 318 +- .../TiO2_orthogonal_quick_md.refout | 226 +- .../standard/TiO2_orthogonal_quick_md.refaimd | 252 +- .../standard/TiO2_orthogonal_quick_md.refout | 178 +- .../high_accuracy/WS2_cyclix_SOC.refout | 84 +- .../high_accuracy/WS2_cyclix_SOC.refstatic | 18 +- .../standard/WS2_cyclix_SOC.refout | 73 +- .../standard/WS2_cyclix_SOC.refstatic | 18 +- .../high_accuracy/WSe2_cyclix.refout | 73 +- .../high_accuracy/WSe2_cyclix.refstatic | 12 +- tests/WSe2_cyclix/standard/WSe2_cyclix.refout | 67 +- .../standard/WSe2_cyclix.refstatic | 12 +- tests/highT_Al/high_accuracy/highT_Al.refout | 31 +- tests/highT_Al/standard/highT_Al.refout | 29 +- .../high_accuracy/highT_B4C_MD.refaimd | 315 +- .../high_accuracy/highT_B4C_MD.refout | 133 +- .../standard/highT_B4C_MD.refaimd | 283 +- .../highT_B4C_MD/standard/highT_B4C_MD.refout | 125 +- tests/highT_BN/high_accuracy/highT_BN.refout | 35 +- .../highT_BN/high_accuracy/highT_BN.refstatic | 6 +- tests/highT_BN/standard/highT_BN.refout | 35 +- tests/highT_BN/standard/highT_BN.refstatic | 6 +- tests/highT_H/high_accuracy/highT_H.refout | 35 +- tests/highT_H/high_accuracy/highT_H.refstatic | 2 +- tests/highT_H/standard/highT_H.refout | 35 +- tests/highT_H/standard/highT_H.refstatic | 2 +- tests/highT_O8/high_accuracy/highT_O8.refout | 39 +- .../highT_O8/high_accuracy/highT_O8.refstatic | 6 +- tests/highT_O8/standard/highT_O8.refout | 39 +- tests/highT_O8/standard/highT_O8.refstatic | 10 +- .../highT_Si8/high_accuracy/highT_Si8.refout | 37 +- .../high_accuracy/highT_Si8.refstatic | 12 +- tests/highT_Si8/standard/highT_Si8.refout | 33 +- tests/highT_Si8/standard/highT_Si8.refstatic | 12 +- tests/samplescript_cluster | 8 +- 500 files changed, 64461 insertions(+), 37033 deletions(-) create mode 100644 tests/Fe3_noncollinear/Fe.psp8 create mode 100644 tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.inpt create mode 100644 tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.ion create mode 100644 tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout create mode 100644 tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic create mode 100644 tests/Fe3_noncollinear/standard/Fe3_noncollinear.inpt create mode 100644 tests/Fe3_noncollinear/standard/Fe3_noncollinear.ion create mode 100644 tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout create mode 100644 tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic create mode 100644 tests/FePt_noncollinear/Fe.psp8 create mode 100644 tests/FePt_noncollinear/Pt.psp8 create mode 100644 tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.inpt create mode 100644 tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.ion create mode 100644 tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout create mode 100644 tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refstatic create mode 100644 tests/FePt_noncollinear/standard/FePt_noncollinear.inpt create mode 100644 tests/FePt_noncollinear/standard/FePt_noncollinear.ion create mode 100644 tests/FePt_noncollinear/standard/FePt_noncollinear.refout create mode 100644 tests/FePt_noncollinear/standard/FePt_noncollinear.refstatic create mode 100644 tests/MnAu_noncollinear/Au.psp8 create mode 100644 tests/MnAu_noncollinear/Mn.psp8 create mode 100644 tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.inpt create mode 100644 tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.ion create mode 100644 tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout create mode 100644 tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refstatic create mode 100644 tests/MnAu_noncollinear/standard/MnAu_noncollinear.inpt create mode 100644 tests/MnAu_noncollinear/standard/MnAu_noncollinear.ion create mode 100644 tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout create mode 100644 tests/MnAu_noncollinear/standard/MnAu_noncollinear.refstatic diff --git a/ChangeLog b/ChangeLog index 31553e37..31b92d4d 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,21 @@ -Name -changes +-------------- +Sep 05, 2023 +Name: Xin Jing +Changes: (all files) +1. integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc +2. clean and merge duplicate code +3. update references with 1E-5 tolerance +4. add implementation of noncollinear spin +5. change rhoTrigger defualt number +6. calculate and print magnetization of each atom +7. fix default of Nstates +8. add testsuites for noncollinear spin +9. update documentation +10. change functions for printing density and orbital + -------------- Aug 15, 2023 Name: Boqin Zhang diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index 5f2c9eed..d49a6079 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -241,6 +241,7 @@ \hyperlink{CHEB_DEGREE}{\texttt{CHEB\_DEGREE}} $\vert$ \hyperlink{CHEFSI_BOUND_FLAG}{\texttt{CHEFSI\_BOUND\_FLAG}} $\vert$ \hyperlink{RHO_TRIGGER}{\texttt{RHO\_TRIGGER}} $\vert$ + \hyperlink{NUM_CHEFSI}{\texttt{NUM\_CHEFSI}} $\vert$ \hyperlink{MAXIT_SCF}{\texttt{MAXIT\_SCF}} $\vert$ \hyperlink{MINIT_SCF}{\texttt{MINIT\_SCF}} $\vert$ \hyperlink{TOL_SCF}{\texttt{TOL\_SCF}} $\vert$ diff --git a/doc/.LaTeX/SCF.tex b/doc/.LaTeX/SCF.tex index dc720de0..0ead8f67 100644 --- a/doc/.LaTeX/SCF.tex +++ b/doc/.LaTeX/SCF.tex @@ -86,7 +86,7 @@ \end{block} \begin{block}{Default} -4 +4 or 6 \end{block} \column{0.4\linewidth} @@ -105,7 +105,7 @@ \begin{block}{Remark} Values smaller than the default value of 4 can result in a significant increase in the number of SCF -iterations. Larger values can sometimes reduce the number of SCF iterations. +iterations. Larger values can sometimes reduce the number of SCF iterations. For non-collinear spin calculation, default is 6 otherwise 4. \end{block} \end{frame} @@ -113,6 +113,40 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NUM\_CHEFSI}} \label{NUM_CHEFSI} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Integer +\end{block} + +\begin{block}{Default} +1 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NUM\_CHEFSI}: 2 +\end{block} +\end{columns} + +\begin{block}{Description} +The number of times ChefSI algorithm is repeated in SCF iteration except the first one, which is controlled by \texttt{RHO\_TRIGGER}. +\end{block} + +\begin{block}{Remark} +For non-collinear spin calculation, it might helped SCF convergence in some cases. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{{MAXIT\_SCF}}} \label{MAXIT_SCF} diff --git a/doc/.LaTeX/System.tex b/doc/.LaTeX/System.tex index 956b2fe2..a538bb80 100644 --- a/doc/.LaTeX/System.tex +++ b/doc/.LaTeX/System.tex @@ -369,11 +369,12 @@ \begin{block}{Description} \texttt{SPIN\_TYP}: 0 performs spin unpolarized calculation. \\ -\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation. +\texttt{SPIN\_TYP}: 1 performs unconstrained collinear spin-polarized calculation. \\ +\texttt{SPIN\_TYP}: 1 performs unconstrained noncollinear spin-polarized calculation. \end{block} \begin{block}{Remark} -\texttt{SPIN\_TYP} can only take values 0 and 1. +\texttt{SPIN\_TYP} can only take values 0, 1, 2. For collinear calculation, non-relativistic pseudopotential need to be used. For noncollinear calculation, fully relativistic pseudopotentiail need to be used. \end{block} \end{frame} @@ -1022,13 +1023,13 @@ \begin{block}{Example} \texttt{SPIN: \\} -1.0 \\ --1.0 +0 0 1.0 \\ +0 0 -1.0 \end{block} \end{columns} \begin{block}{Description} -Specifies the net initial spin on each atom for a spin-polarized calculation. +Specifies the net initial spin on each atom for a spin-polarized calculation. If collinear spin used, user could use either 1 column of data for z-direction of each atom, or 3 columns of data with 0 on the first 2 columns (x,y-directions). 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z!7|lvK_1LVa9#C)I_O!43m!E$e;U&{w!hQlLw9FkwP5Q zM==E}Sn)5SY=u~UEK9Z2Gg_kjj2|iqzjT=D@L9J7UOA(CYpFiI+>+ZZ05AsF+-J;w zx_vm(m{8a^XP;Gh-7zOws9gAC_-Wj9FPUo@+pfCc9yQ`dP1vF2w5=i~=iW+g(5UCZ zDSI!V^Yl~*bH@~Q+YBqaZSO?!Yzl%Jx!L9#bmy%s!ft)7SJsq_A1v70HdRpXqtyQ4 z+E;eG+mR|D<{p%GuOst|+*zpwYF$OK;ooq)ed)SEFSn~}t6T$5FT)>Bm+xyV(|mp) zNBPO0K8Rv8Nh~*tjQg^f9XQ?l`Vg^0S{&LO-qEboC*XpB^MrGL_Pe#$s_5RXX3c^eJhic> zN>^_j+;1QwBtpcm4P|ed<@?=YLxGV(5-q2dMpNQC-jx r%3{eQT6Q>Z!Z|;+B0spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, n, np, ldispl, ndc, ityp, iat, ncol, DMnd, atom_index, count, l, m, lmax, spn_i, nspin, size_s; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm; - size_s = ncol * DMnd; - double *force_nloc, *alpha, *beta, *x_ptr, *dx_ptr, *dx_ptr1, *x_rc, *dx_rc, *dx_rc1, *x_rc_ptr, *dx_rc_ptr, *dx_rc_ptr1; - double fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk, *beta_x, *beta_y, - *beta_z; - double *Y2 = (double *) malloc( size_s * sizeof(double)); - - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, sizeof(double)); - double x0_i, y0_i, z0_i, y0, z0; - int szp; - double ty, tz; - -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces\n"); -#endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product , here we calculate instead */ - - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb + spn_i * size_s + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - // x_rc[n*ndc+i] = pSPARC->Xorb[n*DMnd+pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]]; - *(x_rc_ptr + i) = *(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - x_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(x_rc); - } - } - count++; - } - - /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, 0, pSPARC->dmcomm); - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * 1 + count); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, Y2, 1, pSPARC->dmcomm); - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * 2 + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - szp = pSPARC->nlocProj[ityp].nproj * ncol; - double *PX1 = (double *) malloc( szp * sizeof(double)); - double *PX2 = (double *) malloc( szp * sizeof(double)); - - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); - dx_rc1 = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb + n * DMnd; - dx_ptr1 = Y2 + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - dx_rc_ptr1 = dx_rc1 + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - *(dx_rc_ptr1 + i) = *(dx_ptr1 + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - dx_rc, ndc, 0.0, PX1, pSPARC->nlocProj[ityp].nproj); - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - dx_rc1, ndc, 0.0, PX2, pSPARC->nlocProj[ityp].nproj); - - // Apply the rotation matrix - y0 = pSPARC->atom_pos[3*atom_index+1]; - z0 = pSPARC->atom_pos[3*atom_index+2]; - ty = (y0 - y0_i)/pSPARC->range_y; - tz = (z0 - z0_i)/pSPARC->range_z; - RotMat_cyclix(pSPARC, ty, tz); - for(i = 0; i < szp; i++) { - Rotate_vector_cyclix(pSPARC, PX1 + i, PX2 + i); - beta_x[pSPARC->IP_displ[atom_index]*ncol + i] += PX1[i]; - beta_y[pSPARC->IP_displ[atom_index]*ncol + i] += PX2[i]; - } - free(dx_rc); - free(dx_rc1); - } - free(PX1); - free(PX2); - } - count++; - } - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, 2, pSPARC->dmcomm); - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * 3 + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - dx_rc, ndc, 1.0, beta_z + pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dx_rc); - } - } - count++; - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - } - - /* calculate nonlocal force */ - // go over all atoms and find nonlocal force components - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 3; - count = 0; atom_index = 0; - double spn_fac; - - - for(spn_i = 0; spn_i < nspin; spn_i++) { - atom_index = 0; - spn_fac = 2.0/pSPARC->Nspin * 2.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - int lloc = pSPARC->localPsd[ityp]; - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - fJ_x = fJ_y = fJ_z = 0.0; - //alpha_J = alpha + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jx = beta_x + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jy = beta_y + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jz = beta_z + pSPARC->IP_displ[atom_index]*ncol; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*pSPARC->Nstates+n]; - val2_x = val2_y = val2_z = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == lloc) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - val_x = val_y = val_z = 0.0; - for (m = -l; m <= l; m++) { - val_x += alpha[count] * beta_x[count]; - val_y += alpha[count] * beta_y[count]; - val_z += alpha[count] * beta_z[count]; - count++; - } - val2_x += val_x * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_y += val_y * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_z += val_z * pSPARC->psd[ityp].Gamma[ldispl+np]; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - fJ_x += val2_x * g_nk; - fJ_y += val2_y * g_nk; - fJ_z += val2_z * g_nk; - } - - force_nloc[atom_index*3 ] -= spn_fac * fJ_x; - force_nloc[atom_index*3+1] -= spn_fac * fJ_y; - force_nloc[atom_index*3+2] -= spn_fac * fJ_z; - - atom_index++; - } - } - } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; - } - } - - free(force_nloc); - free(alpha); - free(Y2); -} - - - - -/** - * @brief Calculate nonlocal force components for cyclix system with kpts. - */ -void Calculate_nonlocal_forces_kpt_cyclix(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, k, n, np, ldispl, ndc, ityp, iat, ncol, DMnd, atom_index, count, l, m, lmax, kpt, Nk, size_k, spn_i, nspin, size_s; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; - double _Complex *alpha, *beta, *x_ptr, *dx_ptr, *dx_ptr1, *x_rc, *dx_rc, *dx_rc1, *x_rc_ptr, *dx_rc_ptr, *dx_rc_ptr1, *beta_x, *beta_y, *beta_z; - double *force_nloc, fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk; - double _Complex *Y2 = (double _Complex *) malloc( size_k * sizeof(double _Complex)); - - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, sizeof(double _Complex)); - - //printf("max displ %d, nkpts %d \n",pSPARC->IP_displ[pSPARC->n_atom], Nk); - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, kpt_vec[3], theta, x0_i, y0_i, z0_i, y0, z0; - double _Complex bloch_fac, b; - int szp; - double ty, tz; - -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces\n"); -#endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - //printf("03\n"); - /* first find inner product , here we calculate instead */ - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } - } - - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - x_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(x_rc); - - } - } - count++; - } - } - - /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; - kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; - kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, 0, kpt_vec, pSPARC->dmcomm); - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * 1 + count); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, Y2, 1, kpt_vec, pSPARC->dmcomm); - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * 2 + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - szp = pSPARC->nlocProj[ityp].nproj * ncol; - double _Complex *PX1 = (double _Complex *)malloc( szp * sizeof(double _Complex)); - double _Complex *PX2 = (double _Complex *)malloc( szp * sizeof(double _Complex)); - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 0.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - dx_rc1 = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb_kpt + n * DMnd; - dx_ptr1 = Y2 + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - dx_rc_ptr1 = dx_rc1 + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - *(dx_rc_ptr1 + i) = *(dx_ptr1 + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - - // Matrix -matrix multiplication - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - dx_rc, ndc, &b, PX1, pSPARC->nlocProj[ityp].nproj); - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - dx_rc1, ndc, &b, PX2, pSPARC->nlocProj[ityp].nproj); - - // Apply the rotation matrix - y0 = pSPARC->atom_pos[3*atom_index+1]; - z0 = pSPARC->atom_pos[3*atom_index+2]; - ty = (y0 - y0_i)/pSPARC->range_y; - tz = (z0 - z0_i)/pSPARC->range_z; - RotMat_cyclix(pSPARC, ty, tz); - for(i = 0; i < szp; i++) { - Rotate_vector_complex_cyclix(pSPARC, PX1 + i, PX2 + i); - beta_x[pSPARC->IP_displ[atom_index]*ncol + i] += PX1[i]; - beta_y[pSPARC->IP_displ[atom_index]*ncol + i] += PX2[i]; - } - free(dx_rc); - free(dx_rc1); - } - free(PX1); - free(PX2); - } - count++; - } - } - free(Y2); - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; - kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; - kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, 2, kpt_vec, pSPARC->dmcomm); - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * 3 + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb_kpt + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - dx_rc, ndc, &b, beta_z + pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dx_rc); - - } - } - count++; - } - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - /* calculate nonlocal force */ - // go over all atoms and find nonlocal force components - int Ns = pSPARC->Nstates; - double kpt_spn_fac; - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 3; - count = 0; - - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - kpt_spn_fac = (2.0/pSPARC->Nspin) * 2.0 * pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - atom_index = 0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - int lloc = pSPARC->localPsd[ityp]; - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - fJ_x = fJ_y = fJ_z = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - val2_x = val2_y = val2_z = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == lloc) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - val_x = val_y = val_z = 0.0; - for (m = -l; m <= l; m++) { - val_x += creal(alpha[count]) * creal(beta_x[count]) - cimag(alpha[count]) * cimag(beta_x[count]); - val_y += creal(alpha[count]) * creal(beta_y[count]) - cimag(alpha[count]) * cimag(beta_y[count]); - val_z += creal(alpha[count]) * creal(beta_z[count]) - cimag(alpha[count]) * cimag(beta_z[count]); - count++; - } - val2_x += val_x * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_y += val_y * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_z += val_z * pSPARC->psd[ityp].Gamma[ldispl+np]; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - fJ_x += val2_x * g_nk; - fJ_y += val2_y * g_nk; - fJ_z += val2_z * g_nk; - } - force_nloc[atom_index*3 ] -= kpt_spn_fac * fJ_x; - force_nloc[atom_index*3+1] -= kpt_spn_fac * fJ_y; - force_nloc[atom_index*3+2] -= kpt_spn_fac * fJ_z; - atom_index++; - } - } - } - } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; - } - } - - free(force_nloc); - free(alpha); -} - - /** * @brief Calculate local force components */ @@ -576,7 +47,7 @@ void Calculate_local_forces_cyclix(SPARC_OBJ *pSPARC) if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; // consider broadcasting the force components or force residual int ityp, iat, i, j, k, p, ip, jp, kp, i_DM, j_DM, k_DM, FDn, count, count_interp, - Nx, Ny, Nz, DMnx, DMny, DMnz, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, + DMnx, DMny, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, icor, jcor, kcor, atom_index, *ind_interp, dK, dJ, dI; double x0_i, y0_i, z0_i, x, y, z, *R, *VJ, *VJ_ref, *VcJ, @@ -603,9 +74,7 @@ void Calculate_local_forces_cyclix(SPARC_OBJ *pSPARC) Lap_stencil = Lap_wt+5; Lap_stencil_coef_compact(pSPARC, FDn, Lap_stencil, -inv_4PI); - - Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - DMnx = pSPARC->Nx_d; DMny = pSPARC->Ny_d; DMnz = pSPARC->Nz_d; + DMnx = pSPARC->Nx_d; DMny = pSPARC->Ny_d; DMnd = pSPARC->Nd_d; // initialize force components to zero @@ -631,12 +100,12 @@ void Calculate_local_forces_cyclix(SPARC_OBJ *pSPARC) DVc_y = (double *)malloc( DMnd * sizeof(double)); DVc_z = (double *)malloc( DMnd * sizeof(double)); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_z, 2, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_z, DMnd, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_z, DMnd, 2, pSPARC->dmcomm_phi); //printf("rank %d\n", rank); for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { @@ -891,7 +360,7 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { MPI_Comm_rank(pSPARC->dmcomm_phi, &rank); int ityp, iat, i, j, k, p, ip, jp, kp, di, dj, dk, i_DM, j_DM, k_DM, FDn, count, count_interp, - DMnx, DMny, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, nx2p, ny2p, nz2p, nd_2ex, + DMnx, DMny, nx, ny, nz, nxp, nyp, nzp, nd_ex, nx2p, ny2p, nz2p, nd_2ex, icor, jcor, kcor, *pshifty_ex, *pshiftz_ex, *ind_interp; double x0_i, y0_i, z0_i, x, y, z, *R, *R_interp; double rchrg; @@ -900,13 +369,9 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { FDn = pSPARC->order / 2; DMnx = pSPARC->Nx_d; - DMny = pSPARC->Ny_d; - // DMnz = pSPARC->Nz_d; - DMnd = pSPARC->Nd_d * (2*pSPARC->Nspin - 1); + DMny = pSPARC->Ny_d; // Create indices for laplacian - //pshifty = (int *)malloc( (FDn+1) * sizeof(int)); - //pshiftz = (int *)malloc( (FDn+1) * sizeof(int)); pshifty_ex = (int *)malloc( (FDn+1) * sizeof(int)); pshiftz_ex = (int *)malloc( (FDn+1) * sizeof(int)); @@ -929,8 +394,7 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { // number of finite-difference nodes in each direction of overlap rb region nx = pSPARC->Atom_Influence_local[ityp].xe[iat] - pSPARC->Atom_Influence_local[ityp].xs[iat] + 1; ny = pSPARC->Atom_Influence_local[ityp].ye[iat] - pSPARC->Atom_Influence_local[ityp].ys[iat] + 1; - nz = pSPARC->Atom_Influence_local[ityp].ze[iat] - pSPARC->Atom_Influence_local[ityp].zs[iat] + 1; - nd = nx * ny * nz; + nz = pSPARC->Atom_Influence_local[ityp].ze[iat] - pSPARC->Atom_Influence_local[ityp].zs[iat] + 1; // number of finite-difference nodes in each direction of extended_rb (rb + order/2) region nxp = nx + pSPARC->order; nyp = ny + pSPARC->order; @@ -949,13 +413,7 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { // left corner of the 2FDn-extended-rb-region icor = pSPARC->Atom_Influence_local[ityp].xs[iat] - pSPARC->order; jcor = pSPARC->Atom_Influence_local[ityp].ys[iat] - pSPARC->order; - kcor = pSPARC->Atom_Influence_local[ityp].zs[iat] - pSPARC->order; - - // relative coordinate of image atoms - //x0_i_shift = x0_i - pSPARC->delta_x * icor; - //y0_i_shift = y0_i - pSPARC->delta_y * jcor; - //z0_i_shift = z0_i - pSPARC->delta_z * kcor; - + kcor = pSPARC->Atom_Influence_local[ityp].zs[iat] - pSPARC->order; count = 0; count_interp = 0; for (k = kcor; k < kcor+nz2p; k++) { @@ -1005,16 +463,13 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { free(R); R = NULL; // shift vectors initialized - //pshifty[0] = pshiftz[0] = pshifty_ex[0] = pshiftz_ex[0] = 0; for (p = 1; p <= FDn; p++) { //pshifty[p] = p * nxp; //pshiftz[p] = pshifty[p] * nyp; pshifty_ex[p] = p * nx2p; pshiftz_ex[p] = pshifty_ex[p] *ny2p; - } - - //double xin = pSPARC->xin + pSPARC->Atom_Influence_local[ityp].xs[iat] * pSPARC->delta_x; + } // calculate gradient of bJ, bJ_ref, VJ, VJ_ref in the rb-domain dk = pSPARC->Atom_Influence_local[ityp].zs[iat] - pSPARC->DMVertices[4]; @@ -1053,7 +508,6 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { } // find int Vxc(x) * drhocJ(x) dx - double *Vxc = pSPARC->XCPotential; double force_xc_x, force_xc_y, force_xc_z; force_xc_x = force_xc_y = force_xc_z = 0.0; @@ -1073,7 +527,7 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { double drhocJ_y_val = drhocJ_y[ishift_p]; double drhocJ_z_val = drhocJ_z[ishift_p]; double Vxc_val; - if (pSPARC->Nspin == 1) + if (pSPARC->spin_typ == 0) Vxc_val = Vxc[ishift_DM]; else Vxc_val = 0.5 * (Vxc[ishift_DM] + Vxc[pSPARC->Nd_d+ishift_DM]); @@ -1102,8 +556,6 @@ void Calculate_forces_xc_cyclix(SPARC_OBJ *pSPARC, double *forces_xc) { // sum over all domains MPI_Allreduce(MPI_IN_PLACE, forces_xc, 3*pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); - //free(pshifty); - //free(pshiftz); free(pshifty_ex); free(pshiftz_ex); } @@ -1149,238 +601,135 @@ void Rotate_vector_complex_cyclix(SPARC_OBJ *pSPARC, double _Complex *fx, double } - /** - * @brief Calculate nonlocal force components with kpts in case of spinor wave function. + * @brief Calculate for spinor force, n = x and y + * + * Note: avail options are "SC", "SO1", "SO2" */ -void Calculate_nonlocal_forces_kpt_spinor_cyclix(SPARC_OBJ *pSPARC) +void Compute_Integral_Chi_Dpsixy_cyclix(SPARC_OBJ *pSPARC, + double *dpsix, double *dpsiy, double *beta_x, double *beta_y) { - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, ncol, DMnd, dim, count, kpt, Nk; - int spinor, Nspinor, DMndbyNspinor, size_k, spn_i, nspin, size_s; + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - size_k = DMnd * ncol; - size_s = size_k * Nk; - - double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *betax, *betay, *betaz; - double *force_nloc; - - // alpha stores integral in order: Nstate ,image, type, kpt, spin - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); - alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); - alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - double k1, k2, k3, kpt_vec[3]; - - // Comment: all these changes are made for calculating Dpsi only for one time -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces for spinor wavefunctions...\n"); -#endif + double *dx_ptr, *dx_rc, *dx_rc_ptr, *dx_ptr1, *dx_rc1, *dx_rc_ptr1; - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO2"); - count++; - } - } - - double _Complex *Y2 = (double _Complex *)calloc( DMnd*ncol, sizeof(double _Complex)); - - /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; - kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; - kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; - // first do dx and dy - for (spinor = 0; spinor < Nspinor; spinor++) { - // find dPsi in direction x - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - pSPARC->Yorb_kpt+spinor*DMndbyNspinor, 0, kpt_vec, pSPARC->dmcomm); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - Y2+spinor*DMndbyNspinor, 1, kpt_vec, pSPARC->dmcomm); - } - betax = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - betay = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 2 + count); - Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, spn_i, kpt, "SC"); - betax = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - betay = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 2 + count); - Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, spn_i, kpt, "SO1"); - betax = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - betay = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 2 + count); - Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, spn_i, kpt, "SO2"); + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + int szp = pSPARC->nlocProj[ityp].nproj * ncol; + double *PX1 = (double *) malloc( szp * sizeof(double)); + double *PX2 = (double *) malloc( szp * sizeof(double)); - // then do dz + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + double y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + double z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); + dx_rc1 = (double *)malloc( ndc * ncol * sizeof(double)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; for (spinor = 0; spinor < Nspinor; spinor++) { - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - pSPARC->Yorb_kpt+spinor*DMndbyNspinor, 2, kpt_vec, pSPARC->dmcomm); + for (n = 0; n < ncol; n++) { + dx_ptr = dpsix + n * DMndsp + spinor * DMnd; + dx_ptr1 = dpsiy + n * DMndsp + spinor * DMnd; + dx_rc_ptr = dx_rc + n * ndc; + dx_rc_ptr1 = dx_rc1 + n * ndc; + for (i = 0; i < ndc; i++) { + *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + *(dx_rc_ptr1 + i) = *(dx_ptr1 + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + } + } + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, + dx_rc, ndc, 0.0, PX1, pSPARC->nlocProj[ityp].nproj); + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, + dx_rc1, ndc, 0.0, PX2, pSPARC->nlocProj[ityp].nproj); + + // Apply the rotation matrix + double y0 = pSPARC->atom_pos[3*atom_index+1]; + double z0 = pSPARC->atom_pos[3*atom_index+2]; + double ty = (y0 - y0_i)/pSPARC->range_y; + double tz = (z0 - z0_i)/pSPARC->range_z; + RotMat_cyclix(pSPARC, ty, tz); + spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + for(i = 0; i < szp; i++) { + Rotate_vector_cyclix(pSPARC, PX1 + i, PX2 + i); + beta_x[spinorshift + pSPARC->IP_displ[atom_index]*ncol + i] += PX1[i]; + beta_y[spinorshift + pSPARC->IP_displ[atom_index]*ncol + i] += PX2[i]; + } } - betaz = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 3 + count); - Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, spn_i, kpt, "SC"); - betaz = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 3 + count); - Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, spn_i, kpt, "SO1"); - betaz = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * 3 + count); - Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, spn_i, kpt, "SO2"); - count++; - } - } - - free(Y2); - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha, "SC"); - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha_so1, "SO1"); - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha_so2, "SO2"); - - free(alpha); - free(alpha_so1); - free(alpha_so2); - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; + free(dx_rc); + free(dx_rc1); } + free(PX1); + free(PX2); } - - free(force_nloc); } - /** - * @brief Calculate for spinor force + * @brief Calculate for spinor force, n = z * * Note: avail options are "SC", "SO1", "SO2" */ -void Compute_Integral_psi_Chi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *beta, int spn_i, int kpt, char *option) +void Compute_Integral_Chi_Dpsiz_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *beta) { - int i, n, ndc, ityp, iat, ncol, DMnd, atom_index, Nk; - int spinor, Nspinor, DMndbyNspinor, size_k, size_s, nproj, spinorshift, *IP_displ; + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - Nspinor = pSPARC->Nspinor; - size_k = DMnd * ncol; - size_s = size_k * Nk; - - double _Complex *x_ptr, *x_rc, *x_rc_ptr; - - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, x0_i, y0_i, z0_i; - double _Complex bloch_fac, b, **Chi = NULL; - - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + double *dx_ptr, *dx_rc, *dx_rc_ptr; for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; - if (!strcmpi(option, "SC")) - Chi = pSPARC->nlocProj[ityp].Chi_c_cyclix; - else if (!strcmpi(option, "SO1")) - Chi = pSPARC->nlocProj[ityp].Chisowt0_cyclix; - - if (! nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - /* first find inner product , here we calculate instead */ for (spinor = 0; spinor < Nspinor; spinor++) { - if (!strcmpi(option, "SO2")) - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtl_cyclix : pSPARC->nlocProj[ityp].Chisowtnl_cyclix; for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd + spinor * DMndbyNspinor; - x_rc_ptr = x_rc + n * ndc; + dx_ptr = dpsi + n * DMndsp + spinor * DMnd; + dx_rc_ptr = dx_rc + n * ndc; for (i = 0; i < ndc; i++) { - *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); + *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); } } - spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, - x_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); // multiply dV to get inner-product + spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, + dx_rc, ndc, 1.0, beta + spinorshift + pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); } - free(x_rc); + free(dx_rc); } } } +/** + * @brief Calculate for spinor force, n = x and y + * + * Note: avail options are "SC", "SO1", "SO2" + */ void Compute_Integral_Chi_Dpsixy_kpt_cyclix(SPARC_OBJ *pSPARC, - double _Complex *dpsix, double _Complex *dpsiy, double _Complex *beta_x, double _Complex *beta_y, int spn_i, int kpt, char *option) + double _Complex *dpsix, double _Complex *dpsiy, double _Complex *beta_x, double _Complex *beta_y, int kpt, char *option) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, *IP_displ, nproj, ispinor; + int spinor, Nspinor, DMndsp, spinorshift, *IP_displ, nproj, ispinor; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nspinor = pSPARC->Nspinor; + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; double _Complex *dx_ptr, *dx_rc, *dx_rc_ptr, *dx_ptr1, *dx_rc1, *dx_rc_ptr1; double Lx = pSPARC->range_x; @@ -1422,8 +771,8 @@ void Compute_Integral_Chi_Dpsixy_kpt_cyclix(SPARC_OBJ *pSPARC, Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl_cyclix : pSPARC->nlocProj[ityp].Chisowtl_cyclix; ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; for (n = 0; n < ncol; n++) { - dx_ptr = dpsix + n * DMnd + ispinor * DMndbyNspinor;; - dx_ptr1 = dpsiy + n * DMnd + ispinor * DMndbyNspinor;; + dx_ptr = dpsix + n * DMndsp + ispinor * DMnd; + dx_ptr1 = dpsiy + n * DMndsp + ispinor * DMnd; dx_rc_ptr = dx_rc + n * ndc; dx_rc_ptr1 = dx_rc1 + n * ndc; for (i = 0; i < ndc; i++) { @@ -1460,15 +809,19 @@ void Compute_Integral_Chi_Dpsixy_kpt_cyclix(SPARC_OBJ *pSPARC, } - -void Compute_Integral_Chi_Dpsiz_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int spn_i, int kpt, char *option) +/** + * @brief Calculate for spinor force, n = z + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_Integral_Chi_Dpsiz_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int kpt, char *option) { int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, *IP_displ, nproj, ispinor; + int spinor, Nspinor, DMndsp, spinorshift, *IP_displ, nproj, ispinor; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nspinor = pSPARC->Nspinor; + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; double _Complex *dx_ptr, *dx_rc, *dx_rc_ptr; double Lx = pSPARC->range_x; @@ -1507,18 +860,12 @@ void Compute_Integral_Chi_Dpsiz_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *d ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; for (n = 0; n < ncol; n++) { - dx_ptr = dpsi + n * DMnd + ispinor * DMndbyNspinor; + dx_ptr = dpsi + n * DMndsp + ispinor * DMnd; dx_rc_ptr = dx_rc + n * ndc; for (i = 0; i < ndc; i++) { *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); } } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, dx_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); diff --git a/src/cyclix/cyclix_gradVec.c b/src/cyclix/cyclix_gradVec.c index 82850b39..1916b8f8 100644 --- a/src/cyclix/cyclix_gradVec.c +++ b/src/cyclix/cyclix_gradVec.c @@ -20,16 +20,16 @@ #include "gradVecRoutines.h" #include "gradVecRoutinesKpt.h" #include "isddft.h" - +#include "assert.h" /* @ brief: function to calculate the gradients in cartesian directions for cyclix systems */ -void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const int *DMVertices, - const int ncol, const double c, const double *X, - double *DX, const int dir, MPI_Comm comm, const int* dims) +void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double c, const double *X, const int ldi, + double *DX, const int ldo, const int dir, MPI_Comm comm, const int* dims) { int rank; @@ -38,15 +38,7 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; - int DMnd = DMnx*DMny*DMnz; - // typ=2 is for GGA exchange correlation - int typ = 1; - if(2*DMnd == szX){ - typ = 2; - } - - double *DX1 = (double *)malloc( DMnd * sizeof(double)); double *DX2 = (double *)malloc( DMnd * sizeof(double)); @@ -59,11 +51,8 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i switch (dir) { case 0: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 0, comm, dims); - if (typ == 1) - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 1, comm, dims); - else if (typ == 2) - Gradient_vec_dir_rotfac(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, X+(ncol+n)*(unsigned)DMnd, DX2, 1, comm, dims, dir); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 0, comm, dims); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 1, comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { @@ -74,7 +63,7 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i double x = pSPARC->xin + (i + DMVertices[0]) * dx; xc = x; yc = y; zc = z; nonCart2Cart_coord(pSPARC, &xc, &yc, &zc); - DX[n*(unsigned)DMnd+count] = DX1[count] * xc/x - DX2[count] * yc/(x*x); + DX[n*(unsigned)ldo+count] = DX1[count] * xc/x - DX2[count] * yc/(x*x); count++; } } @@ -83,11 +72,8 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i break; case 1: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 0, comm, dims); - if (typ == 1) - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 1, comm, dims); - else if (typ == 2) - Gradient_vec_dir_rotfac(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, X+(ncol+n)*(unsigned)DMnd, DX2, 1, comm, dims, dir); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 0, comm, dims); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 1, comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { @@ -98,7 +84,7 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i double x = pSPARC->xin + (i + DMVertices[0]) * dx; xc = x; yc = y; zc = z; nonCart2Cart_coord(pSPARC, &xc, &yc, &zc); - DX[n*(unsigned)DMnd+count] = DX1[count] * yc/x + DX2[count] * xc/(x*x); + DX[n*(unsigned)ldo+count] = DX1[count] * yc/x + DX2[count] * xc/(x*x); count++; } } @@ -107,13 +93,13 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i break; case 2: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 1, comm, dims); - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 2, comm, dims); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 1, comm, dims); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 2, comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { for(int j = 0; j < DMny; j++) { for(int i = 0; i < DMnx; i++) { - DX[n*(unsigned)DMnd+count] = -pSPARC->twist * DX1[count] + DX2[count]; + DX[n*(unsigned)ldo+count] = -pSPARC->twist * DX1[count] + DX2[count]; count++; } } @@ -130,6 +116,60 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i +void Gradient_vectors_dir_with_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double c, const double *X1, const double *X2, const int ldi, + double *DX, const int ldo, const int dir, MPI_Comm comm) +{ + assert(dir == 0 || dir == 1); + int nproc; + MPI_Comm_size(comm, &nproc); + + int dims[3], periods[3], my_coords[3]; + if (nproc > 1) + MPI_Cart_get(comm, 3, dims, periods, my_coords); + else + dims[0] = dims[1] = dims[2] = 1; + + int DMnx = DMVertices[1] - DMVertices[0] + 1; + int DMny = DMVertices[3] - DMVertices[2] + 1; + int DMnz = DMVertices[5] - DMVertices[4] + 1; + + double *DX1 = (double *)malloc( DMnd * sizeof(double)); + double *DX2 = (double *)malloc( DMnd * sizeof(double)); + + double dx = pSPARC->delta_x; + double dy = pSPARC->delta_y; + double dz = pSPARC->delta_z; + + double xc, yc, zc; + + for (int n = 0; n < ncol; n++){ + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, X1+n*(unsigned)ldi, ldi, DX1, DMnd, 0, comm, dims); + Gradient_vec_dir_rotfac(pSPARC, DMnd, DMVertices, 1, c, X1+n*(unsigned)ldi, X2+n*(unsigned)ldi, ldi, DX2, DMnd, 1, comm, dims, dir); + + int count = 0; + for(int k = 0; k < DMnz; k++) { + double z = (k + DMVertices[4]) * dz; + for(int j = 0; j < DMny; j++) { + double y = (j + DMVertices[2]) * dy; + for(int i = 0; i < DMnx; i++) { + double x = pSPARC->xin + (i + DMVertices[0]) * dx; + xc = x; yc = y; zc = z; + nonCart2Cart_coord(pSPARC, &xc, &yc, &zc); + if (dir == 0) + DX[n*(unsigned)ldo+count] = DX1[count] * xc/x - DX2[count] * yc/(x*x); + else + DX[n*(unsigned)ldo+count] = DX1[count] * yc/x + DX2[count] * xc/(x*x); + count++; + } + } + } + } + + free(DX1); + free(DX2); +} + @@ -138,8 +178,8 @@ void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const i */ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *X, - double _Complex *DX, const int dir, const double *kpt_vec, MPI_Comm comm, const int *dims) + const int ncol, const double c, const double _Complex *X, const int ldi, + double _Complex *DX, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm, const int *dims) { int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; @@ -157,8 +197,8 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co switch (dir) { case 0: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 0, &kpt_vec[0], comm, dims); - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 1, &kpt_vec[1], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 0, &kpt_vec[0], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 1, &kpt_vec[1], comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { double z = (k + DMVertices[4]) * dz; @@ -168,7 +208,7 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co double x = pSPARC->xin + (i + DMVertices[0]) * dx; xc = x; yc = y; zc = z; nonCart2Cart_coord(pSPARC, &xc, &yc, &zc); - DX[n*DMnd+count] = DX1[count] * xc/x - DX2[count] * yc/(x*x); + DX[n*ldo+count] = DX1[count] * xc/x - DX2[count] * yc/(x*x); count++; } } @@ -177,8 +217,8 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co break; case 1: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 0, &kpt_vec[0], comm, dims); - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 1, &kpt_vec[1], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 0, &kpt_vec[0], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 1, &kpt_vec[1], comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { double z = (k + DMVertices[4]) * dz; @@ -188,7 +228,7 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co double x = pSPARC->xin + (i + DMVertices[0]) * dx; xc = x; yc = y; zc = z; nonCart2Cart_coord(pSPARC, &xc, &yc, &zc); - DX[n*DMnd+count] = DX1[count] * yc/x + DX2[count] * xc/(x*x); + DX[n*ldo+count] = DX1[count] * yc/x + DX2[count] * xc/(x*x); count++; } } @@ -197,13 +237,13 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co break; case 2: for (int n = 0; n < ncol; n++){ - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX1, 1, &kpt_vec[1], comm, dims); - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)DMnd, DX2, 2, &kpt_vec[2], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX1, DMnd, 1, &kpt_vec[1], comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, X+n*(unsigned)ldi, ldi, DX2, DMnd, 2, &kpt_vec[2], comm, dims); int count = 0; for(int k = 0; k < DMnz; k++) { for(int j = 0; j < DMny; j++) { for(int i = 0; i < DMnx; i++) { - DX[n*DMnd+count] = -pSPARC->twist * DX1[count] + DX2[count]; + DX[n*ldo+count] = -pSPARC->twist * DX1[count] + DX2[count]; count++; } } @@ -225,8 +265,8 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co @ brief: function to calculate the gradients in cartesian directions (x and y) for cyclix systems with rotational factors */ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, const double *y, - double *Dx, const int dir, MPI_Comm comm, const int* dims, const int vecdir) + const int ncol, const double c, const double *x, const double *y, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm, const int* dims, const int vecdir) { //int rank; @@ -275,8 +315,10 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int MPI_Request request; double *x_in, *x_out; + x_in = x_out = NULL; double rotf1, rotf2, rotf3, rotf4; + rotf1 = rotf2 = rotf3 = rotf4 = 0; if(vecdir == 0){ rotf1 = cos(pSPARC->range_y); rotf2 = -sin(pSPARC->range_y); @@ -318,7 +360,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int // TODO: Start loop over n here if ((pSPARC->DMVertices[2] == 0 && jstart[nbrcount] == 0) ) { for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -331,7 +373,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int } } else if ((pSPARC->DMVertices[3] == (pSPARC->Ny-1) && jstart[nbrcount] == DMny_in)){ for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -344,7 +386,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int } } else { for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -366,7 +408,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int } // while the non-blocking communication is undergoing, compute Dx which only requires values from local memory - int pshift, pshift_ex; + int pshift = 0, pshift_ex = 0; double *D1_stencil_coeffs_dim; D1_stencil_coeffs_dim = (double *)malloc((FDn + 1) * sizeof(double)); double *x_ex = (double *)malloc(ncol * DMnd_ex * sizeof(double)); @@ -402,15 +444,15 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int int DMnz_exDir = DMnz+exDir[2]; int DMny_exDir = DMny+exDir[1]; int DMnx_exDir = DMnx+exDir[0]; - count = 0; for (n = 0; n < ncol; n++){ nshift = n * DMnd_ex; + count = 0; for (k = exDir[2]; k < DMnz_exDir; k++){ kshift = nshift + k * DMnxny_ex; for (j = exDir[1]; j < DMny_exDir; j++){ jshift = kshift + j * DMnx_ex; for (i = exDir[0]; i < DMnx_exDir; i++){ - x_ex[jshift+i] = x[count++]; // this saves index calculation time + x_ex[jshift+i] = x[count++ + n*ldi]; // this saves index calculation time } } } @@ -422,7 +464,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int //overlap_flag = 1; if (overlap_flag) { for (n = 0; n < ncol; n++) { - Calc_DX(x+n*DMnd, Dx+n*DMnd, FDn, pshift, DMnx, DMnx, DMnxny, DMnxny, + Calc_DX(x+n*ldi, Dx+n*ldo, FDn, pshift, DMnx, DMnx, DMnxny, DMnxny, FDn, DMnx_in, FDn, DMny_in, FDn, DMnz_in, FDn, FDn, FDn, D1_stencil_coeffs_dim, w1_diag); } @@ -496,18 +538,10 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int for (nbr_i = dir * 2; nbr_i < dir * 2 + 2; nbr_i++) { // if dims[i] < 3 and periods[i] == 1, switch send buffer for left and right neighbors nbrcount = nbr_i + (1 - 2 * (nbr_i % 2)); // * (int)(dims[nbr_i / 2] < 3 && periods[nbr_i / 2]); - //bc = periods[nbr_i / 2]; - //for (n = 0; n < ncol; n++) - // for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++) - // for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++) - // for (i = istart[nbrcount], ip = istart_in[nbr_i]; i < iend[nbrcount]; i++, ip++) - // x_ex(n,ip,jp,kp) = X(n,i,j,k) * bc; if (periods[nbr_i / 2]) { - //printf("nbr_i = %d, nbrcount = %d, ip_s = %d, jp_s = %d, kp_s = %d\n",nbr_i,nbrcount,istart_in[nbr_i],jstart_in[nbr_i],kstart_in[nbr_i]); - if (jstart[nbrcount] == 0) { for (n = 0; n < ncol; n++){ - nshift = n * DMnd_ex; nshift1 = n * DMnd; + nshift = n * DMnd_ex; nshift1 = n * ldi; for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++){ kshift = nshift + kp * DMnxny_ex; kshift1 = nshift1 + k * DMnxny; for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++){ @@ -520,7 +554,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int } } else if (jstart[nbrcount] == DMny_in){ for (n = 0; n < ncol; n++){ - nshift = n * DMnd_ex; nshift1 = n * DMnd; + nshift = n * DMnd_ex; nshift1 = n * ldi; for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++){ kshift = nshift + kp * DMnxny_ex; kshift1 = nshift1 + k * DMnxny; for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++){ @@ -533,7 +567,7 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int } } else { for (n = 0; n < ncol; n++){ - nshift = n * DMnd_ex; nshift1 = n * DMnd; + nshift = n * DMnd_ex; nshift1 = n * ldi; for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++){ kshift = nshift + kp * DMnxny_ex; kshift1 = nshift1 + k * DMnxny; for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++){ @@ -568,33 +602,33 @@ void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int // first calculate dx(0:DMnx, 0:DMny, [0:FDn,DMnz-FDn:DMnz]) for (n = 0; n < ncol; n++) { - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, DMny, 0, FDn, exDir[0], exDir[1], exDir[2], D1_stencil_coeffs_dim, w1_diag); - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, DMny, DMnz_in, DMnz, exDir[0], exDir[1], DMnz_in+exDir[2], D1_stencil_coeffs_dim, w1_diag); } // then calculate dx(0:DMnx, [0:FDn,DMny-FDn:DMny], FDn:DMnz-FDn) for (n = 0; n < ncol; n++) { - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, FDn, FDn, DMnz_in, exDir[0], exDir[1], FDn+exDir[2], D1_stencil_coeffs_dim, w1_diag); - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, DMny_in, DMny, FDn, DMnz_in, exDir[0], DMny_in+exDir[1], FDn+exDir[2], D1_stencil_coeffs_dim, w1_diag); } // finally calculate dx([0:FDn,DMnx-FDn:DMnx], FDn:DMny-FDn, FDn:DMnz-FDn) for (n = 0; n < ncol; n++) { - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, FDn, FDn, DMny_in, FDn, DMnz_in, exDir[0], FDn+exDir[1], FDn+exDir[2], D1_stencil_coeffs_dim, w1_diag); - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, DMnx_in, DMnx, FDn, DMny_in, FDn, DMnz_in, DMnx_in+exDir[0], FDn+exDir[1], FDn+exDir[2], D1_stencil_coeffs_dim, w1_diag); } } else { for (n = 0; n < ncol; n++) { - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, DMny, 0, DMnz, exDir[0], exDir[1], exDir[2], D1_stencil_coeffs_dim, w1_diag); } } diff --git a/src/cyclix/cyclix_lapVec.c b/src/cyclix/cyclix_lapVec.c index 2f54cb59..797b8095 100644 --- a/src/cyclix/cyclix_lapVec.c +++ b/src/cyclix/cyclix_lapVec.c @@ -40,7 +40,7 @@ void stencil_4comp_cyclix( const double *v0, double *X1 ) { - int i, j, k, ii, jj, kk, r; + int i, j, k, jj, kk, r; double dx = pSPARC->delta_x; double c0 = pSPARC->D2_stencil_coeffs_y[0] * a; @@ -102,7 +102,7 @@ void stencil_5comp_cyclix( const double *v0, double *X1 ) { - int i, j, k, ii, jj, kk, iii, jjj, kkk, r; + int i, j, k, jj, kk, jjj, kkk, r; double dx = pSPARC->delta_x; double tw2 = pSPARC->twist * pSPARC->twist; double c0 = pSPARC->D2_stencil_coeffs_y[0] * a; @@ -168,7 +168,7 @@ void stencil_4comp_kpt_cyclix( const double a ) { - int i, j, k, ii, jj, kk, r; + int i, j, k, jj, kk, r; double tw2 = pSPARC->twist * pSPARC->twist; double c0 = pSPARC->D2_stencil_coeffs_y[0] * a; @@ -234,7 +234,7 @@ void stencil_5comp_kpt_cyclix( const double a ) { - int i, j, k, ii, jj, kk, iii, jjj, kkk, r; + int i, j, k, jj, kk, jjj, kkk, r; double tw2 = pSPARC->twist * pSPARC->twist; double c0 = pSPARC->D2_stencil_coeffs_y[0] * a; diff --git a/src/cyclix/cyclix_stress.c b/src/cyclix/cyclix_stress.c index 74f71aeb..3522557d 100644 --- a/src/cyclix/cyclix_stress.c +++ b/src/cyclix/cyclix_stress.c @@ -34,7 +34,8 @@ #include "electrostatics.h" #include "stress.h" #include "cyclix_forces.h" -#include "spinOrbitCoupling.h" +#include "forces.h" +#include "exchangeCorrelation.h" #define TEMP_TOL 1e-12 @@ -106,11 +107,7 @@ void Calculate_electronic_stress_cyclix(SPARC_OBJ *pSPARC) { if(pSPARC->isGammaPoint) { Calculate_nonlocal_kinetic_stress_cyclix(pSPARC); } else { - if (pSPARC->Nspinor == 1) { - Calculate_nonlocal_kinetic_stress_kpt_cyclix(pSPARC); - } else { - Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(pSPARC); - } + Calculate_nonlocal_kinetic_stress_kpt_cyclix(pSPARC); } t2 = MPI_Wtime(); #ifdef DEBUG @@ -147,7 +144,7 @@ void Calculate_XC_stress_nlcc_cyclix(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) #endif int ityp, iat, i, j, k, p, ip, jp, kp, di, dj, dk, i_DM, j_DM, k_DM, FDn, count, count_interp, - nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, nx2p, ny2p, nz2p, nd_2ex, + nx, ny, nz, nxp, nyp, nzp, nd_ex, nx2p, ny2p, nz2p, nd_2ex, icor, jcor, kcor, *pshifty, *pshiftz, *pshifty_ex, *pshiftz_ex, *ind_interp; double x0_i, y0_i, z0_i, x, y, z, *R, *R_interp; double rchrg; @@ -158,9 +155,6 @@ void Calculate_XC_stress_nlcc_cyclix(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) int DMnx = pSPARC->Nx_d; int DMny = pSPARC->Ny_d; - // DMnz = pSPARC->Nz_d; - // DMnd = pSPARC->Nd_d; - //DMnd = (2*pSPARC->Nspin - 1) * pSPARC->Nd_d; // Create indices for laplacian pshifty = (int *)malloc( (FDn+1) * sizeof(int)); @@ -188,7 +182,6 @@ void Calculate_XC_stress_nlcc_cyclix(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) nx = pSPARC->Atom_Influence_local[ityp].xe[iat] - pSPARC->Atom_Influence_local[ityp].xs[iat] + 1; ny = pSPARC->Atom_Influence_local[ityp].ye[iat] - pSPARC->Atom_Influence_local[ityp].ys[iat] + 1; nz = pSPARC->Atom_Influence_local[ityp].ze[iat] - pSPARC->Atom_Influence_local[ityp].zs[iat] + 1; - nd = nx * ny * nz; // number of finite-difference nodes in each direction of extended_rb (rb + order/2) region nxp = nx + pSPARC->order; nyp = ny + pSPARC->order; @@ -208,11 +201,6 @@ void Calculate_XC_stress_nlcc_cyclix(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) icor = pSPARC->Atom_Influence_local[ityp].xs[iat] - pSPARC->order; jcor = pSPARC->Atom_Influence_local[ityp].ys[iat] - pSPARC->order; kcor = pSPARC->Atom_Influence_local[ityp].zs[iat] - pSPARC->order; - - // relative coordinate of image atoms - //x0_i_shift = x0_i - pSPARC->delta_x * icor; - //y0_i_shift = y0_i - pSPARC->delta_y * jcor; - //z0_i_shift = z0_i - pSPARC->delta_z * kcor; // find distance between atom and finite-difference grids count = 0; count_interp = 0; @@ -313,7 +301,7 @@ void Calculate_XC_stress_nlcc_cyclix(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) x3_R3 = (k_DM + pSPARC->DMVertices[4]) * pSPARC->delta_z - z0_i; double drhocJ_z_val = drhocJ_z[ishift_p]; double Vxc_val; - if (pSPARC->Nspin == 1) + if (pSPARC->spin_typ == 0) Vxc_val = Vxc[ishift_DM]; else Vxc_val = 0.5 * (Vxc[ishift_DM] + Vxc[pSPARC->Nd_d+ishift_DM]); @@ -368,31 +356,26 @@ void Calculate_XC_stress_cyclix(SPARC_OBJ *pSPARC) { pSPARC->stress_xc[5] = pSPARC->Exc - pSPARC->Exc_corr; } else if(strcmp(pSPARC->XC,"GGA_PBE") == 0 || strcmp(pSPARC->XC,"GGA_RPBE") == 0 || strcmp(pSPARC->XC,"GGA_PBEsol") == 0){ pSPARC->stress_xc[5] = pSPARC->Exc - pSPARC->Exc_corr; - int DMnd, i, count; - DMnd = (2*pSPARC->Nspin - 1) * pSPARC->Nd_d; + int len_tot, i, count, DMnd; + DMnd = pSPARC->Nd_d; + len_tot = pSPARC->Nspdentd * DMnd; double *Drho_z; double stress_xc = 0.0; - Drho_z = (double *)malloc( DMnd * sizeof(double)); - double *rho; - if (pSPARC->NLCC_flag) { - rho = (double *)malloc(DMnd * sizeof(double) ); - for (i = 0; i < DMnd; i++) - rho[i] = pSPARC->electronDens[i] + pSPARC->electronDens_core[i]; - } else { - rho = pSPARC->electronDens; - } + Drho_z = (double *)malloc( len_tot * sizeof(double)); + double *rho = (double *)malloc(len_tot * sizeof(double) ); + add_rho_core(pSPARC, pSPARC->electronDens, rho, pSPARC->Nspdentd); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_z, DMnd, 2, pSPARC->dmcomm_phi); - if (pSPARC->NLCC_flag) free(rho); + free(rho); count = 0; - for (int spn = 0; spn < 2*pSPARC->Nspin - 1; spn++) { - for(i = 0; i < pSPARC->Nd_d; i++){ + for (int n = 0; n < pSPARC->Nspdentd; n++) { + for(i = 0; i < DMnd; i++){ stress_xc += Drho_z[count] * Drho_z[count] * pSPARC->Dxcdgrho[count] * pSPARC->Intgwt_phi[i]; count++; - } + } } // do Allreduce/Reduce to find total integral // TODO: check if there's only 1 process, then skip this @@ -481,7 +464,7 @@ void Calculate_local_stress_cyclix(SPARC_OBJ *pSPARC) { double *Dphi_z; Dphi_z = (double *)malloc( DMnd * sizeof(double)); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_z, DMnd, 2, pSPARC->dmcomm_phi); for(i = 0; i < DMnd; i++){ temp1 = 0.5 * (pSPARC->psdChrgDens[i] - pSPARC->electronDens[i]) * pSPARC->elecstPotential[i]; @@ -722,177 +705,68 @@ void Dpseudopot_cyclix_z(SPARC_OBJ *pSPARC, double *VJ, int FDn, int ishift_p, i * @brief Calculate nonlocal + kinetic components of stress. */ void Calculate_nonlocal_kinetic_stress_cyclix(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, k_DM, atom_index, count, l, m, lmax, spn_i, nspin, size_s; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; // total number of bands + int ncol, DMnd, DMndsp, Nspinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned DMnd = pSPARC->Nd_d_dmcomm; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - // DMnz = pSPARC->Nz_d_dmcomm; - size_s = ncol * DMnd; - - double *alpha, *beta, *beta3, *psi_ptr, *dpsi_ptr, *psi_rc, *dpsi_x3_rc, *psi_rc_ptr, *dpsi_x3_rc_ptr, R3, x3_R3; - double SJ, eJ, temp_e, temp_s, temp2_e, temp2_s, g_nk, *beta3_x3, gamma_jl; - double dpsi3_dpsi3; - - //double ts, te; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + double *alpha, *beta, *beta3; double energy_nl = 0.0, stress_k = 0.0, stress_nl = 0.0; - - alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 2, sizeof(double)); - + + alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * 2 * Nspinor, sizeof(double)); + #ifdef DEBUG if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); #endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - psi_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product */ - for (n = 0; n < ncol; n++) { - psi_ptr = pSPARC->Xorb + spn_i * size_s + n * DMnd; - psi_rc_ptr = psi_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(psi_rc_ptr + i) = *(psi_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - psi_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiplied dV to get inner-product - free(psi_rc); - } - } - count++; - } + + + beta = alpha; + Compute_Integral_psi_Chi(pSPARC, beta, pSPARC->Xorb); /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - // find dPsi in z-direction - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, 2, pSPARC->dmcomm); - beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_x3_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dpsi_ptr = pSPARC->Yorb + n * DMnd; - dpsi_x3_rc_ptr = dpsi_x3_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - //nonCart2Cart_coord(pSPARC, &x1_Ri, &x2_Ri, &x3_Ri); - *(dpsi_x3_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, - dpsi_x3_rc, ndc, 1.0, beta3+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dpsi_x3_rc); - } - } - - // Kinetic stress - - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 - dpsi3_dpsi3 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi3_dpsi3 += *(dpsi_ptr + i) * *(dpsi_ptr + i) * pSPARC->Intgwt_psi[i]; - } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; - stress_k += dpsi3_dpsi3 * g_nk; - } - stress_k *= -(2.0/pSPARC->Nspin); - - count++; + // find dPsi in z direction + for (int spinor = 0; spinor < Nspinor; spinor++) { + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, + pSPARC->Yorb+spinor*DMnd, DMndsp, 2, pSPARC->dmcomm); } + beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor; + Compute_Integral_Chi_XmRjp_beta_Dpsi_cyclix(pSPARC, pSPARC->Yorb, beta3); + + // Kinetic stress + Compute_stress_tensor_kinetic_cyclix(pSPARC, pSPARC->Yorb, &stress_k); + if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 2, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * 2 * Nspinor, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); } /* calculate nonlocal stress */ - // go over all atoms and find nonlocal stress - beta3_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin; - count = 0; - - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; SJ = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Ns + n]; // TODO: for k-points calculation, use occ[n+k*Ns] - temp2_e = 0.0; temp2_s = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = 0.0; temp_s = 0.0; - for (m = -l; m <= l; m++) { - temp_e += alpha[count] * alpha[count]; - temp_s += alpha[count] * beta3_x3[count]; - count++; - } - gamma_jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_e += temp_e * gamma_jl; - temp2_s += temp_s * gamma_jl; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - eJ += temp2_e * g_nk; - SJ += temp2_s * g_nk; - } - - energy_nl -= eJ; - stress_nl -= SJ; - } - } - } - - stress_nl *= (2.0/pSPARC->Nspin) * 2.0; - - energy_nl *= (2.0/pSPARC->Nspin); - - stress_nl += energy_nl; + Compute_stress_tensor_nloc_by_integrals_cyclix(pSPARC, &stress_nl, alpha); + + energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha); + free(alpha); + + stress_nl *= pSPARC->occfac * 2.0; + energy_nl *= pSPARC->occfac; + stress_nl -= energy_nl; // sum over all spin if (pSPARC->npspin > 1) { MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } - + // sum over all bands - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1) { MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } pSPARC->stress_nl[5] = stress_nl; @@ -905,7 +779,6 @@ void Calculate_nonlocal_kinetic_stress_cyclix(SPARC_OBJ *pSPARC) pSPARC->stress_nl[5] *= 2.0 * M_PI/pSPARC->range_y; pSPARC->stress_k[5] /= cell_measure; pSPARC->stress_k[5] *= 2.0 * M_PI/pSPARC->range_y; - } #ifdef DEBUG @@ -916,362 +789,229 @@ void Calculate_nonlocal_kinetic_stress_cyclix(SPARC_OBJ *pSPARC) PrintStress(pSPARC, pSPARC->stress_k, NULL); } #endif - - - free(alpha); } /** - * @brief Calculate nonlocal + kinetic components of stress. + * @brief Calculate for spinor stress */ -void Calculate_nonlocal_kinetic_stress_kpt_cyclix(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, k, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, k_DM, atom_index, count, l, m, lmax, kpt, Nk, size_k, spn_i, nspin, size_s; +void Compute_Integral_Chi_XmRjp_beta_Dpsi_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *beta) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift; + int indx, k_DM, DMnx, DMny; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; DMnx = pSPARC->Nx_d_dmcomm; DMny = pSPARC->Ny_d_dmcomm; - // DMnz = pSPARC->Nz_d_dmcomm; - - double _Complex *alpha, *beta, *beta3, *psi_ptr, *dpsi_ptr, *psi_rc, *dpsi_x3_rc, *psi_rc_ptr, *dpsi_x3_rc_ptr; - double _Complex *beta3_x3; - double SJ, eJ, temp_k, temp_e, temp_s, temp2_e, temp2_s, g_nk, gamma_jl, kptwt, R1, R2, R3, x3_R3; - double dpsi3_dpsi3; - - //double ts, te; - double energy_nl = 0.0, stress_k = 0.0, stress_nl = 0.0; - - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 2, sizeof(double _Complex)); - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, kpt_vec[3], theta; - double _Complex bloch_fac, a, b; -#ifdef DEBUG - if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); -#endif + double *dpsi_x3_rc, *dpsi_ptr, *dpsi_x3_rc_ptr; + double R3, x3_R3; - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - a = bloch_fac; - b = 1.0; - - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - psi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product */ - for (n = 0; n < ncol; n++) { - psi_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd; - psi_rc_ptr = psi_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(psi_rc_ptr + i) = conj(*(psi_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dpsi_x3_rc = (double *)malloc( ndc * ncol * sizeof(double)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + for (n = 0; n < ncol; n++) { + dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; + dpsi_x3_rc_ptr = dpsi_x3_rc + n * ndc; + for (i = 0; i < ndc; i++) { + indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; + k_DM = indx / (DMnx * DMny); + x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; + *(dpsi_x3_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; } - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &a, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - psi_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiplied dV to get inner-product - free(psi_rc); } + spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi_cyclix[iat], ndc, + dpsi_x3_rc, ndc, 1.0, beta+spinorshift+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); } - count++; + free(dpsi_x3_rc); } - } - - /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; - kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; - kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, 2, kpt_vec, pSPARC->dmcomm); - beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin + count); - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_x3_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; - dpsi_x3_rc_ptr = dpsi_x3_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - //nonCart2Cart_coord(pSPARC, &x1_Ri, &x2_Ri, &x3_Ri); - *(dpsi_x3_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - - */ - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c_cyclix[iat], ndc, - dpsi_x3_rc, ndc, &b, beta3+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dpsi_x3_rc); - } - } - // Kinetic stress - temp_k = 0.0; - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; // dpsi_1 - dpsi3_dpsi3 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi3_dpsi3 += (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i))) * pSPARC->Intgwt_psi[i]; - } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; - temp_k += dpsi3_dpsi3 * g_nk; + } +} + + +/** + * @brief Calculate kinetic stress tensor + */ +void Compute_stress_tensor_kinetic_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *stress_k) +{ + int ncol, DMnd, Nspinor, DMndsp, Ns; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + Ns = pSPARC->Nstates; + int n, spinor, i; + + double temp_k = 0.0; + for(n = 0; n < ncol; n++){ + double dpsi3_dpsi3 = 0.0; + for (spinor = 0; spinor < Nspinor; spinor++) { + double *dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; // dpsi_1 + for(i = 0; i < DMnd; i++){ + dpsi3_dpsi3 += *(dpsi_ptr + i) * *(dpsi_ptr + i) * pSPARC->Intgwt_psi[i]; } - stress_k -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; - - count++; } + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + double g_nk = occ[n + pSPARC->band_start_indx]; + temp_k += dpsi3_dpsi3 * g_nk; } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 2, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - } + *stress_k = - pSPARC->occfac * temp_k; +} - /* calculate nonlocal stress */ - // go over all atoms and find nonlocal stress - beta3_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin; + + +void Compute_stress_tensor_nloc_by_integrals_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double *alpha) +{ + int n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, spinor, Nspinor; + int ppl, *IP_displ; + double g_nk, SJ, temp2_s, gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nspinor = pSPARC->Nspinor_spincomm; + IP_displ = pSPARC->IP_displ; + + double *beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor; + double stress_nl_ = 0; count = 0; - - double alpha_r, alpha_i; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; SJ = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_e = 0.0; temp2_s = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = 0.0; temp_s = 0.0; - for (m = -l; m <= l; m++) { - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp_e += pow(alpha_r, 2.0) + pow(alpha_i, 2.0); - temp_s += alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count]); - count++; - } - gamma_jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_e += temp_e * gamma_jl; - temp2_s += temp_s * gamma_jl; + for (spinor = 0; spinor < Nspinor; spinor++) { + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + SJ = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; + + temp2_s = 0; + ldispl = 0; + for (l = 0; l <= lmax; l++) { + ppl = pSPARC->psd[ityp].ppl[l]; + // skip the local l + if (l == pSPARC->localPsd[ityp]) { + ldispl += ppl; + continue; + } + for (np = 0; np < ppl; np++) { + for (m = -l; m <= l; m++) { + gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + temp2_s += gamma_Jl * alpha[count] * beta3_x3[count]; + count++; } - ldispl += pSPARC->psd[ityp].ppl[l]; } - eJ += temp2_e * g_nk; - SJ += temp2_s * g_nk; + ldispl += ppl; } - - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - energy_nl -= kptwt * eJ; - stress_nl -= kptwt * SJ; + SJ += temp2_s * g_nk; } + stress_nl_ -= SJ; } } - } - - stress_nl *= (2.0/pSPARC->Nspin) * 2.0; - - energy_nl *= (2.0/pSPARC->Nspin); - - stress_nl += energy_nl; - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } - - pSPARC->stress_nl[5] = stress_nl; - pSPARC->stress_k[5] = stress_k; - - if (!rank) { - // Define measure of unit cell - double cell_measure = pSPARC->range_z; - pSPARC->stress_nl[5] /= cell_measure; - pSPARC->stress_nl[5] *= 2.0 * M_PI/pSPARC->range_y; - pSPARC->stress_k[5] /= cell_measure; - pSPARC->stress_k[5] *= 2.0 * M_PI/pSPARC->range_y; - - } - -#ifdef DEBUG - if (!rank){ - printf("\nNon-local contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_nl, NULL); - printf("\nKinetic contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_k, NULL); - } -#endif - - - free(alpha); + *stress_nl = stress_nl_; } /** * @brief Calculate nonlocal + kinetic components of stress. */ -void Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(SPARC_OBJ *pSPARC) +void Calculate_nonlocal_kinetic_stress_kpt_cyclix(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, k, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, k_DM, atom_index, count, l, m, lmax, kpt, Nk, size_k, spn_i, nspin, size_s; - int DMndbyNspinor, Nspinor; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; + int ncol, DMnd, count, kpt, Nk, size_k; + int DMndsp, Nspinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - Nspinor = pSPARC->Nspinor; + size_k = DMndsp * ncol; - double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *beta3, *psi_ptr, *dpsi_ptr, *psi_rc, *dpsi_x3_rc, *psi_rc_ptr, *dpsi_x3_rc_ptr; - double _Complex *beta3_x3; - double SJ, eJ, temp_k, temp_e, temp_s, temp2_e, temp2_s, g_nk, gamma_jl, kptwt, R1, R2, R3, x3_R3; - double dpsi3_dpsi3; - + double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *beta3; double energy_nl = 0.0, stress_k = 0.0, stress_nl = 0.0; - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, sizeof(double _Complex)); - alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, sizeof(double _Complex)); - alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, sizeof(double _Complex)); - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, kpt_vec[3], theta; - double _Complex bloch_fac, a, b; + alpha = alpha_so1 = alpha_so2 = NULL; + alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, sizeof(double _Complex)); + if (pSPARC->SOC_Flag) { + alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, sizeof(double _Complex)); + alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, sizeof(double _Complex)); + } + double k1, k2, k3, kpt_vec[3]; #ifdef DEBUG if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); #endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO2"); - count++; - } - } + for(kpt = 0; kpt < Nk; kpt++){ + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO2"); + count++; + } /* find inner product */ - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; - kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; - kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, 2, kpt_vec, pSPARC->dmcomm); - - beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, spn_i, kpt, "SC"); - beta3 = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, spn_i, kpt, "SO1"); - beta3 = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, spn_i, kpt, "SO2"); - - // Kinetic stress - temp_k = 0.0; - for(n = 0; n < ncol; n++){ - dpsi3_dpsi3 = 0.0; - for (int spinor = 0; spinor < Nspinor; spinor++) { - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd + spinor * DMndbyNspinor; // dpsi_1 - for(i = 0; i < DMndbyNspinor; i++){ - dpsi3_dpsi3 += (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i))) * pSPARC->Intgwt_psi[i]; - } - } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; - temp_k += dpsi3_dpsi3 * g_nk; - } - stress_k -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; - count++; + for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { + kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; + kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; + kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; + // find dPsi in direction dim + for (int spinor = 0; spinor < Nspinor; spinor++) { + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + pSPARC->Yorb_kpt+spinor*DMnd, DMndsp, 2, kpt_vec, pSPARC->dmcomm); + } + + beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, kpt, "SC"); + if (pSPARC->SOC_Flag == 1) { + beta3 = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, kpt, "SO1"); + beta3 = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, kpt, "SO2"); } } + + Compute_stress_tensor_kinetic_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, &stress_k); if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + if (pSPARC->SOC_Flag == 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + } } /* calculate nonlocal stress */ - Compute_stress_tensor_nloc_by_integrals_cyclix(pSPARC, &stress_nl, alpha, "SC"); - Compute_stress_tensor_nloc_by_integrals_cyclix(pSPARC, &stress_nl, alpha_so1, "SO1"); - Compute_stress_tensor_nloc_by_integrals_cyclix(pSPARC, &stress_nl, alpha_so2, "SO2"); - - energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha, alpha_so1, alpha_so2); + Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(pSPARC, &stress_nl, alpha, "SC"); + if (pSPARC->SOC_Flag == 1) { + Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(pSPARC, &stress_nl, alpha_so1, "SO1"); + Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(pSPARC, &stress_nl, alpha_so2, "SO2"); + } + + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha,"SC"); + free(alpha); + if (pSPARC->SOC_Flag == 1) { + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so1,"SO1"); + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so2,"SO2"); + free(alpha_so1); + free(alpha_so2); + } stress_nl *= pSPARC->occfac * 2.0; energy_nl *= pSPARC->occfac; @@ -1283,7 +1023,6 @@ void Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(SPARC_OBJ *pSPARC) MPI_Allreduce(MPI_IN_PLACE, &stress_k, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } - // sum over all kpoints if (pSPARC->npkpt > 1) { MPI_Allreduce(MPI_IN_PLACE, &stress_nl, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); @@ -1316,10 +1055,6 @@ void Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(SPARC_OBJ *pSPARC) PrintStress(pSPARC, pSPARC->stress_k, NULL); } #endif - - free(alpha); - free(alpha_so1); - free(alpha_so2); } @@ -1328,23 +1063,23 @@ void Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(SPARC_OBJ *pSPARC) * * Note: avail options are "SC", "SO1", "SO2" */ -void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, char *option) +void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, char *option) { int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, nproj, ispinor, *IP_displ; - int indx, i_DM, j_DM, k_DM, DMnx, DMny; + int spinor, Nspinor, DMndsp, spinorshift, nproj, ispinor, *IP_displ; + int indx, k_DM, DMnx, DMny; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; DMnx = pSPARC->Nx_d_dmcomm; DMny = pSPARC->Ny_d_dmcomm; - Nspinor = pSPARC->Nspinor; double _Complex *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; double Lx = pSPARC->range_x; double Ly = pSPARC->range_y; double Lz = pSPARC->range_z; - double k1, k2, k3, theta, R1, R2, R3, x1_R1, x2_R2, x3_R3, StXmRjp; + double k1, k2, k3, theta, R1, R2, R3, x3_R3; double _Complex bloch_fac, b, **Chi = NULL; k1 = pSPARC->k1_loc[kpt]; @@ -1378,24 +1113,17 @@ void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _ ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; for (n = 0; n < ncol; n++) { - dpsi_ptr = dpsi_xi + n * DMnd + ispinor * DMndbyNspinor; + dpsi_ptr = dpsi_xi + n * DMndsp + ispinor * DMnd; dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; for (i = 0; i < ndc; i++) { indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; k_DM = indx / (DMnx * DMny); x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - //nonCart2Cart_coord(pSPARC, &x1_Ri, &x2_Ri, &x3_Ri); *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; } } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - - */ + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, dpsi_xi_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); @@ -1406,66 +1134,101 @@ void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _ } +/** + * @brief Calculate kinetic stress tensor + */ +void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k) +{ + int ncol, DMnd, Nspinor, DMndsp, Nk, Ns; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + Nk = pSPARC->Nkpts_kptcomm; + Ns = pSPARC->Nstates; -void Compute_stress_tensor_nloc_by_integrals_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option) + int kpt, n, spinor, i; + double stress_k_ = 0; + for(kpt = 0; kpt < Nk; kpt++) { + double temp_k = 0.0; + for(n = 0; n < ncol; n++){ + double dpsi3_dpsi3 = 0.0; + for (spinor = 0; spinor < Nspinor; spinor++) { + double _Complex *dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; // dpsi_1 + for(i = 0; i < DMnd; i++){ + dpsi3_dpsi3 += (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i))) * pSPARC->Intgwt_psi[i]; + } + } + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + double g_nk = occ[n + pSPARC->band_start_indx]; + temp_k += dpsi3_dpsi3 * g_nk; + } + stress_k_ -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; + } + *stress_k = stress_k_; +} + + +void Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option) { - int i, k, n, np, ldispl, ityp, iat, ncol, Ns; - int count, l, m, lmax, Nk, spn_i, nspin, spinor, Nspinor; + int k, n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, Nk, spinor, Nspinor; int l_start, mexclude, ppl, *IP_displ; double g_nk, kptwt, alpha_r, alpha_i, SJ, temp2_s, scaled_gamma_Jl = 0; ncol = pSPARC->Nband_bandcomm; // number of bands assigned Ns = pSPARC->Nstates; Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; + Nspinor = pSPARC->Nspinor_spincomm; l_start = !strcmpi(option, "SC") ? 0 : 1; IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - double _Complex *beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin; + double _Complex *beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk; count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (spinor = 0; spinor < Nspinor; spinor++) { - double spinorfac = (spinor == 0) ? 1.0 : -1.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - SJ = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_s = 0.0; - ldispl = 0; - for (l = l_start; l <= lmax; l++) { - mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); - ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; - - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += ppl; - continue; - } - for (np = 0; np < ppl; np++) { - for (m = -l; m <= l; m++) { - if (m == mexclude) continue; - if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp2_s += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); - count++; - } - } + for (k = 0; k < Nk; k++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + SJ = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n]; + + temp2_s = 0.0; + ldispl = 0; + for (l = l_start; l <= lmax; l++) { + mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); + ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; + + // skip the local l + if (l == pSPARC->localPsd[ityp]) { ldispl += ppl; + continue; } - SJ += temp2_s * g_nk; + for (np = 0; np < ppl; np++) { + for (m = -l; m <= l; m++) { + if (m == mexclude) continue; + if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + + alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); + temp2_s += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); + count++; + } + } + ldispl += ppl; } - - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - *stress_nl -= kptwt * SJ; + SJ += temp2_s * g_nk; } + + kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; + *stress_nl -= kptwt * SJ; } } } diff --git a/src/cyclix/cyclix_tools.c b/src/cyclix/cyclix_tools.c index 0b4a9781..f30e3dfd 100644 --- a/src/cyclix/cyclix_tools.c +++ b/src/cyclix/cyclix_tools.c @@ -285,15 +285,16 @@ void Jacobi_preconditioner_cyclix(SPARC_OBJ *pSPARC, int N, double c, double *r, void NormalizeEigfunc_cyclix(SPARC_OBJ *pSPARC, int spn_i) { if (pSPARC->dmcomm == MPI_COMM_NULL || pSPARC->bandcomm_index < 0) return; - int i, n, indx, size_s; - size_s = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; + int i, n, indx; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; double *intg_psi = (double *) calloc(pSPARC->Nband_bandcomm, sizeof(double)); for(n = 0; n < pSPARC->Nband_bandcomm; n++){ - for(i = 0; i < pSPARC->Nd_d_dmcomm; i++) { - indx = size_s*spn_i + n*pSPARC->Nd_d_dmcomm + i; - intg_psi[n] += (pSPARC->Xorb[indx] * pSPARC->Xorb[indx]) * pSPARC->Intgwt_psi[i]; + indx = spn_i*DMnd + n*DMndsp; + for(i = 0; i < DMnd; i++) { + intg_psi[n] += (pSPARC->Xorb[indx+i] * pSPARC->Xorb[indx+i]) * pSPARC->Intgwt_psi[i]; } } @@ -301,9 +302,9 @@ void NormalizeEigfunc_cyclix(SPARC_OBJ *pSPARC, int spn_i) { MPI_Allreduce(MPI_IN_PLACE, intg_psi, pSPARC->Nband_bandcomm, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); for(n = 0; n < pSPARC->Nband_bandcomm; n++){ - for(i = 0; i < pSPARC->Nd_d_dmcomm; i++) { - indx = size_s*spn_i + n*pSPARC->Nd_d_dmcomm + i; - pSPARC->Xorb[indx] /= sqrt(intg_psi[n]); + indx = spn_i*DMnd + n*DMndsp; + for(i = 0; i < DMnd; i++) { + pSPARC->Xorb[indx+i] /= sqrt(intg_psi[n]); } } @@ -317,20 +318,18 @@ void NormalizeEigfunc_cyclix(SPARC_OBJ *pSPARC, int spn_i) { void NormalizeEigfunc_kpt_cyclix(SPARC_OBJ *pSPARC, int spn_i, int kpt) { if (pSPARC->dmcomm == MPI_COMM_NULL || pSPARC->bandcomm_index < 0) return; - int i, n, indx, size_s, size_k, DMnd, spinor, Nspinor, DMndbyNspinor; - Nspinor = pSPARC->Nspinor; - DMnd = pSPARC->Nd_d_dmcomm * Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - size_k = DMnd * pSPARC->Nband_bandcomm; - size_s = size_k * pSPARC->Nkpts_kptcomm; + int i, n, indx, size_k, DMnd, spinor, DMndsp; + DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + size_k = DMndsp * pSPARC->Nband_bandcomm; double *intg_psi = (double *) calloc(pSPARC->Nband_bandcomm, sizeof(double)); for(n = 0; n < pSPARC->Nband_bandcomm; n++){ - for (spinor = 0; spinor < Nspinor; spinor++) { - for(i = 0; i < DMndbyNspinor; i++) { - indx = size_s*spn_i + kpt*size_k + n*DMnd + spinor*DMndbyNspinor + i; - intg_psi[n] += (pow(creal(pSPARC->Xorb_kpt[indx]), 2.0) + pow(cimag(pSPARC->Xorb_kpt[indx]), 2.0)) * pSPARC->Intgwt_psi[i]; + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + indx = kpt*size_k + n*DMndsp + (spinor+spn_i)*DMnd; + for(i = 0; i < DMnd; i++) { + intg_psi[n] += (pow(creal(pSPARC->Xorb_kpt[indx+i]), 2.0) + pow(cimag(pSPARC->Xorb_kpt[indx+i]), 2.0)) * pSPARC->Intgwt_psi[i]; } } } @@ -339,10 +338,10 @@ void NormalizeEigfunc_kpt_cyclix(SPARC_OBJ *pSPARC, int spn_i, int kpt) { MPI_Allreduce(MPI_IN_PLACE, intg_psi, pSPARC->Nband_bandcomm, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); for(n = 0; n < pSPARC->Nband_bandcomm; n++){ - for (spinor = 0; spinor < Nspinor; spinor++) { - for(i = 0; i < DMndbyNspinor; i++) { - indx = size_s*spn_i + kpt*size_k + n*DMnd + spinor*DMndbyNspinor + i; - pSPARC->Xorb_kpt[indx] /= sqrt(intg_psi[n]); + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + indx = kpt*size_k + n*DMndsp + (spinor+spn_i)*DMnd; + for(i = 0; i < DMnd; i++) { + pSPARC->Xorb_kpt[indx+i] /= sqrt(intg_psi[n]); } } } diff --git a/src/cyclix/include/cyclix_forces.h b/src/cyclix/include/cyclix_forces.h index d329cf8d..dc93ec5f 100644 --- a/src/cyclix/include/cyclix_forces.h +++ b/src/cyclix/include/cyclix_forces.h @@ -13,17 +13,6 @@ #include "isddft.h" -/** - * @brief Calculate nonlocal force components for cyclix system with gamma point. - */ -void Calculate_nonlocal_forces_cyclix(SPARC_OBJ *pSPARC); - - -/** - * @brief Calculate nonlocal force components for cyclix system with kpts. - */ -void Calculate_nonlocal_forces_kpt_cyclix(SPARC_OBJ *pSPARC); - /** * @brief Calculate local force components @@ -56,23 +45,23 @@ void Rotate_vector_complex_cyclix(SPARC_OBJ *pSPARC, double _Complex *fx, double /** - * @brief Calculate nonlocal force components with kpts in case of spinor wave function. + * @brief Calculate for spinor force, n = x and y + * + * Note: avail options are "SC", "SO1", "SO2" */ -void Calculate_nonlocal_forces_kpt_spinor_cyclix(SPARC_OBJ *pSPARC); +void Compute_Integral_Chi_Dpsixy_cyclix(SPARC_OBJ *pSPARC, + double *dpsix, double *dpsiy, double *beta_x, double *beta_y); +void Compute_Integral_Chi_Dpsixy_kpt_cyclix(SPARC_OBJ *pSPARC, + double _Complex *dpsix, double _Complex *dpsiy, double _Complex *betax, double _Complex *betay, int kpt, char *option); /** - * @brief Calculate for spinor force + * @brief Calculate for spinor force, n = z * * Note: avail options are "SC", "SO1", "SO2" */ -void Compute_Integral_psi_Chi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *beta, int spn_i, int kpt, char *option); - - -void Compute_Integral_Chi_Dpsixy_kpt_cyclix(SPARC_OBJ *pSPARC, - double _Complex *dpsix, double _Complex *dpsiy, double _Complex *betax, double _Complex *betay, int spn_i, int kpt, char *option); - +void Compute_Integral_Chi_Dpsiz_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *beta); -void Compute_Integral_Chi_Dpsiz_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int spn_i, int kpt, char *option); +void Compute_Integral_Chi_Dpsiz_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int kpt, char *option); #endif // CYCLIX_FORCES_H diff --git a/src/cyclix/include/cyclix_gradVec.h b/src/cyclix/include/cyclix_gradVec.h index 26da0811..fa49821f 100644 --- a/src/cyclix/include/cyclix_gradVec.h +++ b/src/cyclix/include/cyclix_gradVec.h @@ -17,18 +17,21 @@ @ brief: function to calculate the gradients in cartesian directions for cyclix systems */ -void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int szX, const int *DMVertices, - const int ncol, const double c, const double *X, - double *DX, const int dir, MPI_Comm comm, const int* dims); +void Gradient_vectors_dir_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double c, const double *X, const int ldi, + double *DX, const int ldo, const int dir, MPI_Comm comm, const int* dims); +void Gradient_vectors_dir_with_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double c, const double *X1, const double *X2, const int ldi, + double *DX, const int ldo, const int dir, MPI_Comm comm); /* @ brief: function to calculate the gradients in cartesian directions for cyclix systems */ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *X, - double _Complex *DX, const int dir, const double *kpt_vec, MPI_Comm comm, const int *dims); + const int ncol, const double c, const double _Complex *X, const int ldi, + double _Complex *DX, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm, const int *dims); /* @@ -37,8 +40,8 @@ void Gradient_vectors_dir_kpt_cyclix(const SPARC_OBJ *pSPARC, const int DMnd, co void Gradient_vec_dir_rotfac(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, const double *y, - double *Dx, const int dir, MPI_Comm comm, const int* dims, const int vecdir); + const int ncol, const double c, const double *x, const double *y, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm, const int* dims, const int vecdir); #endif // CYCLIX_GRADVEC_H diff --git a/src/cyclix/include/cyclix_stress.h b/src/cyclix/include/cyclix_stress.h index 59c507e9..d9aea237 100644 --- a/src/cyclix/include/cyclix_stress.h +++ b/src/cyclix/include/cyclix_stress.h @@ -40,21 +40,23 @@ void Calculate_local_stress_cyclix(SPARC_OBJ *pSPARC); void Dpseudopot_cyclix_z(SPARC_OBJ *pSPARC, double *VJ, int FDn, int ishift_p, int *pshifty, int *pshiftz, double *DVJ_z_val); + /** - * @brief Calculate nonlocal stress components for gamma point. + * @brief Calculate kinetic stress tensor */ -void Calculate_nonlocal_kinetic_stress_cyclix(SPARC_OBJ *pSPARC); - +void Compute_stress_tensor_kinetic_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *stress_k); +void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k); /** - * @brief Calculate nonlocal stress components for k-points. + * @brief Calculate nonlocal stress components */ +void Calculate_nonlocal_kinetic_stress_cyclix(SPARC_OBJ *pSPARC); void Calculate_nonlocal_kinetic_stress_kpt_cyclix(SPARC_OBJ *pSPARC); -void Calculate_nonlocal_kinetic_stress_kpt_spinor_cyclix(SPARC_OBJ *pSPARC); - -void Compute_stress_tensor_nloc_by_integrals_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option); +void Compute_Integral_Chi_XmRjp_beta_Dpsi_cyclix(SPARC_OBJ *pSPARC, double *dpsi_xi, double *beta); +void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, char *option); -void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, char *option); +void Compute_stress_tensor_nloc_by_integrals_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double *alpha); +void Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option); #endif // CYCLIX_STRESS_H diff --git a/src/eigenSolver.c b/src/eigenSolver.c index f0931aae..ebc4cbe7 100644 --- a/src/eigenSolver.c +++ b/src/eigenSolver.c @@ -151,39 +151,18 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { // Set up for CheFSI function if(pSPARC->spincomm_index < 0) return; - //SCFcount_ = SCFcount; - int count, Ncheb = 1; // do Ncheb times Chebyshev filtering for all scfs > 0 - pSPARC->Ncheb = (pSPARC->elecgs_Count == 0 && SCFcount > 0) ? Ncheb : 1; - double lambda_cutoff = 0.0, *x0; // force init lambda_cutoff, not used - - int spn_i; - - // this is for varying chebyshev polynomial degrees - double log_TOL, log_err0; - log_TOL = log(pSPARC->TOL_SCF); - log_err0 = 0.0; - - if(pSPARC->elecgs_Count > 0 || pSPARC->usefock > 1) - pSPARC->rhoTrigger = 1; - - double t1, t2; - x0 = pSPARC->Lanczos_x0; + int count, spn_i; + double t1, t2, lambda_cutoff = 0.0; + double *x0 = pSPARC->Lanczos_x0; + if (pSPARC->elecgs_Count > 0 || pSPARC->usefock > 1) pSPARC->rhoTrigger = pSPARC->Nchefsi; if (SCFcount == 0) { pSPARC->npl_max = pSPARC->ChebDegree; pSPARC->npl_min = max(pSPARC->ChebDegree / 4, 12); t1 = MPI_Wtime(); - double cellsizes[3], meshes[3]; - cellsizes[0] = pSPARC->range_x; - cellsizes[1] = pSPARC->range_y; - cellsizes[2] = pSPARC->range_z; - meshes[0] = pSPARC->delta_x; - meshes[1] = pSPARC->delta_y; - meshes[2] = pSPARC->delta_z; - int gridsizes[3]; - gridsizes[0] = pSPARC->Nx; - gridsizes[1] = pSPARC->Ny; - gridsizes[2] = pSPARC->Nz; + double cellsizes[3] = {pSPARC->range_x, pSPARC->range_y, pSPARC->range_z}; + double meshes[3] = {pSPARC->delta_x, pSPARC->delta_y, pSPARC->delta_z}; + int gridsizes[3] = {pSPARC->Nx, pSPARC->Ny, pSPARC->Nz}; int RandFlag = (pSPARC->cell_typ != 0 || pSPARC->chefsibound_flag == 0 || pSPARC->chefsibound_flag == 1); // set up initial guess for Lanczos @@ -194,13 +173,11 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { if (!rank) printf("\nTime for setting up initial guess for Lanczos: %.3f ms\n", (t2-t1)*1e3); #endif count = 0; - } else if (SCFcount == 1) { - count = pSPARC->rhoTrigger; } else { - count = pSPARC->rhoTrigger + (SCFcount-1) * pSPARC->Ncheb; + count = pSPARC->rhoTrigger + (SCFcount-1) * pSPARC->Nchefsi; } - while(count < pSPARC->rhoTrigger + SCFcount*pSPARC->Ncheb){ + while(count < pSPARC->rhoTrigger + SCFcount*pSPARC->Nchefsi){ // perform CheFSI algorithm, including // 1) Find Chebyshev filtering bounds // 2) Chebyshev filtering, 3) Projection, @@ -210,15 +187,12 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { t1 = MPI_Wtime(); - int indx, indx0, ns; + int indx0, ns; if (pSPARC->CyclixFlag) { // Find sorted eigenvalues for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { indx0 = spn_i*pSPARC->Nstates; - for(ns = 0; ns < pSPARC->Nstates; ns++){ - indx = indx0 + ns; - pSPARC->lambda_sorted[indx] = pSPARC->lambda[indx]; - } + memcpy(pSPARC->lambda_sorted + indx0, pSPARC->lambda + indx0, sizeof(double)*pSPARC->Nstates); qsort(pSPARC->lambda_sorted + indx0, pSPARC->Nstates, sizeof(pSPARC->lambda_sorted[0]), cmp); } } @@ -250,21 +224,6 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { } } - // check occupation (if Nstates is large enough) for every SCF - // for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - // // check if occ(0.90*Ns) <= 1e-6, otherwise give warning - // int ind = round(pSPARC->Nstates * 0.90) - 1; - // ind = max(ind,0); - // double g_ind = pSPARC->occ_sorted[spn_i*pSPARC->Nstates + ind]; - // if (fabs((3.0-pSPARC->Nspin) * g_ind) > 1e-6) { - // if(!rank) { - // printf("WARNING: lowest occupation not small enough, consider increasing number of states!\n" - // " occ(%d) = %.15f\n", ind+1, - // (3.0-pSPARC->Nspin) * g_ind); - // } - // } - // } - t2 = MPI_Wtime(); #ifdef DEBUG if (!rank) { @@ -280,8 +239,7 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { if (pSPARC->CheFSI_Optmz) { //if (max(dEtot,dEband) > 1e-2) { if (error > 1e-2) { - pSPARC->ChebDegree = pSPARC->npl_max; - //log_err0 = log(dEband); + pSPARC->ChebDegree = pSPARC->npl_max; #ifdef DEBUG if(!rank) printf("************************************************************************\n" @@ -290,6 +248,7 @@ void eigSolve_CheFSI(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { pSPARC->npl_max, pSPARC->ChebDegree); #endif } else { + double log_TOL = log(pSPARC->TOL_SCF), log_err0 = 0.0; pSPARC->ChebDegree = pSPARC->npl_min + (int)((pSPARC->npl_max - pSPARC->npl_min)/(log_err0 - log_TOL) * (log(error) - log_TOL)); pSPARC->ChebDegree = min(pSPARC->npl_max, pSPARC->ChebDegree); pSPARC->ChebDegree = max(pSPARC->npl_min, pSPARC->ChebDegree); @@ -337,9 +296,8 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int #endif double t1, t2, t3, t_temp; - int size_s; - - size_s = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; // ** Chebyshev filtering ** // t1 = MPI_Wtime(); @@ -364,8 +322,8 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int else #endif // SPARCX_ACCEL { - ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*size_s, - pSPARC->Yorb, pSPARC->Nband_bandcomm, + ChebyshevFiltering(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb + spn_i*DMnd, DMndsp, + pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i], pSPARC->eigmin[spn_i], k, spn_i, pSPARC->dmcomm, &t_temp); } @@ -384,23 +342,23 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int #ifdef USE_DP_SUBEIG if (pSPARC->StandardEigenFlag == 1) { DP_Project_Hamiltonian_std( - pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb, + pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Xorb + spn_i*DMnd, DMndsp, spn_i ); } else { DP_Project_Hamiltonian( - pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb, + pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Xorb + spn_i*DMnd, DMndsp, pSPARC->Hp, pSPARC->Mp, spn_i ); } #else // allocate memory for block cyclic format of the wavefunction - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { pSPARC->Yorb_BLCYC = (double *)malloc( pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double)); assert(pSPARC->Yorb_BLCYC != NULL); } - Project_Hamiltonian(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb, + Project_Hamiltonian(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb + spn_i*DMnd, DMndsp, pSPARC->Xorb + spn_i*DMnd, DMndsp, pSPARC->Hp, pSPARC->Mp, k, spn_i, pSPARC->dmcomm); #endif t2 = MPI_Wtime(); @@ -456,24 +414,22 @@ void CheFSI(SPARC_OBJ *pSPARC, double lambda_cutoff, double *x0, int count, int t1 = MPI_Wtime(); // ** subspace rotation ** // #ifdef USE_DP_SUBEIG - DP_Subspace_Rotation(pSPARC, pSPARC->Xorb + spn_i*size_s); + DP_Subspace_Rotation(pSPARC, pSPARC->Xorb + spn_i*DMnd); #else - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // find Y * Q, store the result in Xorb (band+domain) and Xorb_BLCYC (block cyclic format) pSPARC->Xorb_BLCYC = (double *)malloc(pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double)); assert(pSPARC->Xorb_BLCYC != NULL); } else { - pSPARC->Xorb_BLCYC = pSPARC->Xorb + spn_i*size_s; + pSPARC->Xorb_BLCYC = pSPARC->Xorb + spn_i*DMnd; } // find Y * Q, store the result in Xorb (band+domain) and Xorb_BLCYC (block cyclic format) Subspace_Rotation(pSPARC, pSPARC->Yorb_BLCYC, pSPARC->Q, - pSPARC->Xorb_BLCYC, pSPARC->Xorb + spn_i*size_s, k, spn_i); - if (pSPARC->npband > 1) { - free(pSPARC->Xorb_BLCYC); - pSPARC->Xorb_BLCYC = NULL; - free(pSPARC->Yorb_BLCYC); - pSPARC->Yorb_BLCYC = NULL; + pSPARC->Xorb_BLCYC, pSPARC->Xorb + spn_i*DMnd, k, spn_i); + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { + free(pSPARC->Xorb_BLCYC); pSPARC->Xorb_BLCYC = NULL; + free(pSPARC->Yorb_BLCYC); pSPARC->Yorb_BLCYC = NULL; } #endif @@ -529,8 +485,7 @@ void Solve_standard_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i) if (pSPARC->useACCEL == 1) { int info = 0; t1 = MPI_Wtime(); - if ((!pSPARC->is_domain_uniform && !pSPARC->bandcomm_index) || - (pSPARC->is_domain_uniform && !rank_kptcomm)) { + if (!pSPARC->bandcomm_index) { info = DSYEV(LAPACK_COL_MAJOR, 'V', 'U', pSPARC->Nstates,pSPARC->Hp, pSPARC->Nstates, pSPARC->lambda + spn_i*pSPARC->Nstates); } @@ -564,8 +519,7 @@ void Solve_standard_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i) if (pSPARC->useLAPACK == 1) { int info = 0; t1 = MPI_Wtime(); - if ((!pSPARC->is_domain_uniform && !pSPARC->bandcomm_index) || - (pSPARC->is_domain_uniform && !rank_kptcomm)) { + if (!pSPARC->bandcomm_index) { info = LAPACKE_dsyevd(LAPACK_COL_MAJOR, 'V', 'U', pSPARC->Nstates,pSPARC->Hp, pSPARC->Nstates, pSPARC->lambda + spn_i*pSPARC->Nstates); } @@ -676,7 +630,7 @@ void Chebyshevfilter_constants( pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); // If exchange-correlation is SCAN, GGA_PBE will be the exc used in 1st SCF; it is unnecessary to transform a zero vector Lanczos(pSPARC, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->Atom_Influence_nloc_kptcomm, pSPARC->nlocProj_kptcomm, @@ -685,7 +639,7 @@ void Chebyshevfilter_constants( *eigmax *= 1.01; // add 1% buffer } } else { - if (pSPARC->cell_typ == 0 && (pSPARC->BC == 2 || pSPARC->BC == 0)) { + if (pSPARC->cell_typ == 0 && pSPARC->BC == 2) { // estimate the max eigenval of H by max eigval of -0.5*Lap calculated using // explicit formula // Warning: not safe for extreme cases, find max eigval of H @@ -731,14 +685,14 @@ void Chebyshevfilter_constants( } else { D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); if (strcmpi(pSPARC->XC, "SCAN") == 0) { // transfer vxcMGGA3 of this spin to kptcomm, it is moved from file mgga/mgga.c to here. // printf("rank %d, joined SCAN Lanczos, pSPARC->countPotentialCalculate %d\n", rank, pSPARC->countPotentialCalculate); D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->vxcMGGA3_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, // processors in dmcomm does not save vxcMGGA3 of both spins; they just saved which their spincomm needs pSPARC->DMVertices_kptcomm, pSPARC->vxcMGGA3_loc_kptcomm, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); } Lanczos(pSPARC, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->Atom_Influence_nloc_kptcomm, pSPARC->nlocProj_kptcomm, @@ -771,7 +725,7 @@ void Chebyshevfilter_constants( * @brief Perform Chebyshev filtering. */ void ChebyshevFiltering( - SPARC_OBJ *pSPARC, int *DMVertices, double *X, double *Y, int ncol, + SPARC_OBJ *pSPARC, int *DMVertices, double *X, int ldi, double *Y, int ldo, int ncol, int m, double a, double b, double a0, int k, int spn_i, MPI_Comm comm, double *time_info ) @@ -788,11 +742,13 @@ void ChebyshevFiltering( *time_info = 0.0; double e, c, sigma, sigma1, sigma2, gamma, vscal, vscal2, *Ynew; - int i, j, DMnd, len_tot; + int i, j, DMnd, len_tot, DMndspe; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); - len_tot = DMnd * ncol; + DMndspe = DMnd * pSPARC->Nspinor_eig; + + len_tot = DMndspe * ncol; e = 0.5 * (b - a); c = 0.5 * (b + a); sigma = sigma1 = e / (a0 - c); @@ -803,14 +759,18 @@ void ChebyshevFiltering( int sg = pSPARC->spin_start_indx + spn_i; Hamiltonian_vectors_mult( pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, X, Y, spn_i, comm + pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, X, ldi, Y, ldo, spn_i, comm ); t2 = MPI_Wtime(); *time_info += t2 - t1; // scale Y by (sigma1 / e) vscal = sigma1 / e; - for (i = 0; i < len_tot; i++) Y[i] *= vscal; + for (int n = 0; n < ncol; n++) { + for (i = 0; i < DMndspe; i++) { + Y[i+n*ldo] *= vscal; + } + } Ynew = (double *)malloc( len_tot * sizeof(double)); @@ -821,7 +781,7 @@ void ChebyshevFiltering( // Ynew = (H - c*I)Y Hamiltonian_vectors_mult( pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, Y, Ynew, spn_i, comm + pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, Y, ldo, Ynew, DMndspe, spn_i, comm ); t2 = MPI_Wtime(); *time_info += t2 - t1; @@ -829,13 +789,14 @@ void ChebyshevFiltering( // Ynew = (2*sigma2/e) * Ynew - (sigma*sigma2) * X, then update X and Y vscal = 2.0 * sigma2 / e; vscal2 = sigma * sigma2; - for (i = 0; i < len_tot; i++) { - //Ynew[i] = vscal * Ynew[i] - vscal2 * X[i]; - Ynew[i] *= vscal; - Ynew[i] -= vscal2 * X[i]; - X[i] = Y[i]; - Y[i] = Ynew[i]; - } + for (int n = 0; n < ncol; n++) { + for (i = 0; i < DMndspe; i++) { + Ynew[i+n*DMndspe] *= vscal; + Ynew[i+n*DMndspe] -= vscal2 * X[i+n*ldi]; + X[i+n*ldi] = Y[i+n*ldo]; + Y[i+n*ldo] = Ynew[i+n*DMndspe]; + } + } sigma = sigma2; } free(Ynew); @@ -883,7 +844,8 @@ void init_DP_CheFSI(SPARC_OBJ *pSPARC) MPI_Comm_rank(pSPARC->blacscomm, &rank_row); int Ns_bp = pSPARC->band_end_indx - pSPARC->band_start_indx + 1; int Ns_dp = pSPARC->Nstates; - int Nd_bp = pSPARC->Nd_d_dmcomm; + int Nd_bp = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor_eig; + int Ndsp_bp = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor_spincomm; // The number of bands on each process could be different, we need to gather them int *Ns_bp_displs = (int*) malloc(sizeof(int) * (nproc_row + 1)); @@ -942,6 +904,7 @@ void init_DP_CheFSI(SPARC_OBJ *pSPARC) DP_CheFSI->Ns_bp = Ns_bp; DP_CheFSI->Ns_dp = Ns_dp; DP_CheFSI->Nd_bp = Nd_bp; + DP_CheFSI->Ndsp_bp = Ndsp_bp; DP_CheFSI->Nd_dp = Nd_dp; DP_CheFSI->Ns_bp_displs = Ns_bp_displs; DP_CheFSI->Nd_dp_displs = Nd_dp_displs; @@ -978,7 +941,7 @@ void init_DP_CheFSI(SPARC_OBJ *pSPARC) * in each original domain parallelization part (blacscomm). Then we need 2 * MPI_Reduce to get the final Hp and Mp on rank 0 of each kpt_comm. */ -void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, double *Hp, double *Mp, int spn_i) +void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, double *Hp, double *Mp, int spn_i) { DP_CheFSI_t DP_CheFSI = (DP_CheFSI_t) pSPARC->DP_CheFSI; if (DP_CheFSI == NULL) return; @@ -990,9 +953,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, doubl // Calculate H * Y, copied from Project_Hamiltonian int sg = pSPARC->spin_start_indx + spn_i; - int size_s = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm; - double *HY = pSPARC->Xorb + spn_i * size_s; st = MPI_Wtime(); #ifdef SPARCX_ACCEL if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) @@ -1005,7 +966,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, doubl pSPARC, pSPARC->Nd_d_dmcomm, DMVertices, Veff_loc_sg, pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, pSPARC->Nband_bandcomm, - 0.0, Y, HY, spn_i, pSPARC->dmcomm + 0.0, Y, ldi, HY, ldo, spn_i, pSPARC->dmcomm ); } et = MPI_Wtime(); @@ -1020,14 +981,14 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, doubl double *HY_dp = DP_CheFSI->HY_dp; BP2DP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, sizeof(double), Y, DP_CheFSI->Y_packbuf, Y_dp ); BP2DP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, sizeof(double), HY, DP_CheFSI->HY_packbuf, HY_dp @@ -1129,7 +1090,7 @@ void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, doubl * @brief Calculate projected Hamiltonian and overlap matrix with domain parallelization * data partitioning for standard eigenvalue problem. */ -void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int spn_i) +void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, int spn_i) { DP_CheFSI_t DP_CheFSI = (DP_CheFSI_t) pSPARC->DP_CheFSI; if (DP_CheFSI == NULL) return; @@ -1146,7 +1107,6 @@ void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, i MPI_Request req0, req1; MPI_Status sta0, sta1; int sg = pSPARC->spin_start_indx + spn_i; - int size_s = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm; st0 = MPI_Wtime(); @@ -1154,7 +1114,7 @@ void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, i st = MPI_Wtime(); BP2DP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, sizeof(double), Y, DP_CheFSI->Y_packbuf, Y_dp @@ -1215,10 +1175,10 @@ void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, i st = MPI_Wtime(); DP2BP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, - sizeof(double), Y_dp, DP_CheFSI->Y_packbuf, pSPARC->Xorb + spn_i*size_s + sizeof(double), Y_dp, DP_CheFSI->Y_packbuf, HY ); et = MPI_Wtime(); #ifdef DEBUG @@ -1233,7 +1193,7 @@ void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, i pSPARC, pSPARC->Nd_d_dmcomm, DMVertices, Veff_loc_sg, pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, pSPARC->Nband_bandcomm, - 0.0, pSPARC->Xorb + spn_i*size_s, Y, spn_i, pSPARC->dmcomm + 0.0, HY, ldo, Y, ldi, spn_i, pSPARC->dmcomm ); et = MPI_Wtime(); #ifdef DEBUG @@ -1243,7 +1203,7 @@ void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, i st = MPI_Wtime(); BP2DP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, sizeof(double), Y, DP_CheFSI->HY_packbuf, HY_dp @@ -1351,12 +1311,12 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i) int rank_kpt = DP_CheFSI->rank_kpt; double *eig_vecs = DP_CheFSI->eig_vecs; double st = MPI_Wtime(); + int info = 0; if (rank_kpt == 0) { double *Hp_local = DP_CheFSI->Hp_local; double *Mp_local = DP_CheFSI->Mp_local; double *eig_val = pSPARC->lambda + spn_i * Ns_dp; - int info = 0; if (pSPARC->StandardEigenFlag == 0) info = LAPACKE_dsygvd( LAPACK_COL_MAJOR, 1, 'V', 'U', Ns_dp, Hp_local, Ns_dp, Mp_local, Ns_dp, eig_val); @@ -1370,9 +1330,9 @@ void DP_Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int spn_i) double et1 = MPI_Wtime(); #ifdef DEBUG if (pSPARC->StandardEigenFlag == 0) { - if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem rank 0 used %.3lf ms, LAPACKE_dsygvd used %.3lf ms\n", 1000.0 * (et1 - st), 1000.0 * (et0 - st)); + if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem, info = %d, rank 0 used %.3lf ms, LAPACKE_dsygvd used %.3lf ms\n", info, 1000.0 * (et1 - st), 1000.0 * (et0 - st)); } else { - if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem rank 0 used %.3lf ms, LAPACKE_dsyevd used %.3lf ms\n", 1000.0 * (et1 - st), 1000.0 * (et0 - st)); + if (rank_kpt == 0) printf("DP_Solve_Generalized_EigenProblem, info = %d, rank 0 used %.3lf ms, LAPACKE_dsyevd used %.3lf ms\n", info, 1000.0 * (et1 - st), 1000.0 * (et0 - st)); } #endif } else { @@ -1467,7 +1427,7 @@ void DP_Subspace_Rotation(SPARC_OBJ *pSPARC, double *Psi_rot) // Redistribute Psi * Q back into band + domain format using MPI_Alltoallv DP2BP( pSPARC->blacscomm, DP_CheFSI->nproc_row, - DP_CheFSI->Nd_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, + DP_CheFSI->Ndsp_bp, DP_CheFSI->Ns_bp, DP_CheFSI->Nd_dp_displs, DP_CheFSI->bp2dp_sendcnts, DP_CheFSI->bp2dp_sdispls, DP_CheFSI->dp2bp_sendcnts, DP_CheFSI->dp2bp_sdispls, sizeof(double), YQ_dp, DP_CheFSI->Y_packbuf, Psi_rot @@ -1516,7 +1476,7 @@ void free_DP_CheFSI(SPARC_OBJ *pSPARC) * Hp = Y' * H * Y, * Mp = Y' * Y. */ -void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, +void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, double *Hp, double *Mp, int k, int spn_i, MPI_Comm comm) { #if defined(USE_MKL) || defined(USE_SCALAPACK) @@ -1532,31 +1492,18 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, st = MPI_Wtime(); #endif - int gridsizes[2], my_nproc, my_dims[2], Nd_blacscomm; int sg = pSPARC->spin_start_indx + spn_i; - Nd_blacscomm = pSPARC->is_domain_uniform ? pSPARC->Nd : pSPARC->Nd_d_dmcomm; - //my_nproc = pSPARC->npband; - my_nproc = pSPARC->is_domain_uniform ? (pSPARC->npband*pSPARC->npNd) : pSPARC->npband;; - gridsizes[0] = pSPARC->Nd_d_dmcomm; - gridsizes[1] = pSPARC->Nstates; - t1 = MPI_Wtime(); - ScaLAPACK_Dims_2D_BLCYC(my_nproc, gridsizes, my_dims); - t2 = MPI_Wtime(); - #ifdef DEBUG - if(!rank && spn_i == 0) - printf("New BLOCK CYCLIC DOMAIN: nproc = %d, dims = (%d, %d), Elapsed time is %.3f ms\n", - my_nproc, my_dims[0], my_dims[1], (t2-t1)*1e3); - #endif - + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndspe = DMnd * pSPARC->Nspinor_eig; int ONE = 1; double alpha = 1.0, beta = 0.0; /* Calculate Mp = Y' * Y */ t3 = MPI_Wtime(); t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute orbitals into block cyclic format - pdgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, Y, &ONE, &ONE, pSPARC->desc_orbitals, + pdgemr2d_(&DMndspe, &pSPARC->Nstates, Y, &ONE, &ONE, pSPARC->desc_orbitals, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &pSPARC->ictxt_blacs); } else { pSPARC->Yorb_BLCYC = Y; @@ -1570,12 +1517,12 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, t1 = MPI_Wtime(); // perform matrix multiplication using ScaLAPACK routines - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { if (pSPARC->CyclixFlag) { #ifdef DEBUG if (!rank && spn_i == 0) printf("rank = %d, STARTING PDGEMM ...\n",rank); #endif - pdgemm_("T", "N", &pSPARC->Nstates, &pSPARC->Nstates, &Nd_blacscomm, &alpha, + pdgemm_("T", "N", &pSPARC->Nstates, &pSPARC->Nstates, &DMndspe, &alpha, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &beta, Mp, &ONE, &ONE, pSPARC->desc_Mp_BLCYC); @@ -1584,7 +1531,7 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, if (!rank && spn_i == 0) printf("rank = %d, STARTING PDGEMM ...\n",rank); #endif // perform matrix multiplication using ScaLAPACK routines - pdsyrk_("U", "T", &pSPARC->Nstates, &Nd_blacscomm, &alpha, pSPARC->Yorb_BLCYC, &ONE, &ONE, + pdsyrk_("U", "T", &pSPARC->Nstates, &DMndspe, &alpha, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &beta, Mp, &ONE, &ONE, pSPARC->desc_Mp_BLCYC); } } else { @@ -1594,16 +1541,16 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, #endif cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, - pSPARC->Nstates, pSPARC->Nstates, Nd_blacscomm, - alpha, pSPARC->Yorb_BLCYC, Nd_blacscomm, pSPARC->Yorb_BLCYC, Nd_blacscomm, + pSPARC->Nstates, pSPARC->Nstates, DMndspe, + alpha, pSPARC->Yorb_BLCYC, DMndspe, pSPARC->Yorb_BLCYC, DMndspe, beta, Mp, pSPARC->Nstates ); } else { #ifdef DEBUG if (!rank && spn_i == 0) printf("rank = %d, STARTING DSYRK ...\n",rank); #endif - cblas_dsyrk(CblasColMajor, CblasUpper, CblasTrans, pSPARC->Nstates, Nd_blacscomm, alpha, - pSPARC->Yorb_BLCYC, Nd_blacscomm, beta, Mp, pSPARC->Nstates); + cblas_dsyrk(CblasColMajor, CblasUpper, CblasTrans, pSPARC->Nstates, DMndspe, alpha, + pSPARC->Yorb_BLCYC, DMndspe, beta, Mp, pSPARC->Nstates); } } t2 = MPI_Wtime(); @@ -1614,7 +1561,7 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, #endif t1 = MPI_Wtime(); - if (nproc_dmcomm > 1 && !pSPARC->is_domain_uniform) { + if (nproc_dmcomm > 1) { // sum over all processors in dmcomm MPI_Allreduce(MPI_IN_PLACE, Mp, pSPARC->nr_Mp_BLCYC*pSPARC->nc_Mp_BLCYC, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); @@ -1628,14 +1575,13 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, rank, (t4 - t3)*1e3); #endif - int size_s = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; if (pSPARC->StandardEigenFlag == 1){ // Orthogonalization using Choleskey t1 = MPI_Wtime(); - Chol_orth(pSPARC->Yorb_BLCYC, pSPARC->desc_orb_BLCYC, Mp, pSPARC->desc_Mp_BLCYC, &Nd_blacscomm, &pSPARC->Nstates); + Chol_orth(pSPARC->Yorb_BLCYC, pSPARC->desc_orb_BLCYC, Mp, pSPARC->desc_Mp_BLCYC, &DMndspe, &pSPARC->Nstates); t2 = MPI_Wtime(); // update Yorb - pdgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, pSPARC->Yorb_BLCYC, &ONE, &ONE, + pdgemr2d_(&DMndspe, &pSPARC->Nstates, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, Y, &ONE, &ONE, pSPARC->desc_orbitals, &pSPARC->ictxt_blacs); t3 = MPI_Wtime(); @@ -1651,8 +1597,8 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, t1 = MPI_Wtime(); // save HY in Xorb Hamiltonian_vectors_mult( - pSPARC, pSPARC->Nd_d_dmcomm, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, pSPARC->Atom_Influence_nloc, - pSPARC->nlocProj, pSPARC->Nband_bandcomm, 0.0, Y, pSPARC->Xorb + spn_i*size_s, spn_i, pSPARC->dmcomm + pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * DMnd, pSPARC->Atom_Influence_nloc, + pSPARC->nlocProj, pSPARC->Nband_bandcomm, 0.0, Y, ldi, HY, ldo, spn_i, pSPARC->dmcomm ); t2 = MPI_Wtime(); #ifdef DEBUG @@ -1660,14 +1606,14 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute HY HY_BLCYC = (double *)malloc(pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double)); - pdgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, pSPARC->Xorb + spn_i*size_s, &ONE, &ONE, + pdgemr2d_(&DMndspe, &pSPARC->Nstates, HY, &ONE, &ONE, pSPARC->desc_orbitals, HY_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &pSPARC->ictxt_blacs); } else { - HY_BLCYC = pSPARC->Xorb + spn_i*size_s; + HY_BLCYC = HY; } t2 = MPI_Wtime(); #ifdef DEBUG @@ -1676,22 +1622,22 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // perform matrix multiplication Y' * HY using ScaLAPACK routines - pdgemm_("T", "N", &pSPARC->Nstates, &pSPARC->Nstates, &Nd_blacscomm, &alpha, + pdgemm_("T", "N", &pSPARC->Nstates, &pSPARC->Nstates, &DMndspe, &alpha, pSPARC->Yorb_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, HY_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &beta, Hp, &ONE, &ONE, pSPARC->desc_Hp_BLCYC); } else { cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, - pSPARC->Nstates, pSPARC->Nstates, Nd_blacscomm, - 1.0, pSPARC->Yorb_BLCYC, Nd_blacscomm, HY_BLCYC, Nd_blacscomm, + pSPARC->Nstates, pSPARC->Nstates, DMndspe, + 1.0, pSPARC->Yorb_BLCYC, DMndspe, HY_BLCYC, DMndspe, 0.0, Hp, pSPARC->Nstates ); } - if (nproc_dmcomm > 1 && !pSPARC->is_domain_uniform) { + if (nproc_dmcomm > 1) { // sum over all processors in dmcomm MPI_Allreduce(MPI_IN_PLACE, Hp, pSPARC->nr_Hp_BLCYC*pSPARC->nc_Hp_BLCYC, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); @@ -1701,10 +1647,10 @@ void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, #ifdef DEBUG if(!rank && spn_i == 0) printf("rank = %2d, finding Y'*HY took %.3f ms\n",rank,(t2-t1)*1e3); #endif - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { free(HY_BLCYC); } - + #ifdef DEBUG et = MPI_Wtime(); if (rank == 0 && spn_i == 0) printf("Rank 0, Project_Hamiltonian used %.3lf ms\n", 1000.0 * (et - st)); @@ -1748,8 +1694,7 @@ void Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i) if (pSPARC->useACCEL == 1) { int info = 0; t1 = MPI_Wtime(); - if ((!pSPARC->is_domain_uniform && !pSPARC->bandcomm_index) || - (pSPARC->is_domain_uniform && !rank_kptcomm)) { + if (!pSPARC->bandcomm_index) { if (pSPARC->StandardEigenFlag == 0) info = DSYGV(LAPACK_COL_MAJOR,1,'V','U',pSPARC->Nstates,pSPARC->Hp, pSPARC->Nstates,pSPARC->Mp,pSPARC->Nstates, @@ -1794,8 +1739,7 @@ void Solve_Generalized_EigenProblem(SPARC_OBJ *pSPARC, int k, int spn_i) if (pSPARC->useLAPACK == 1) { int info = 0; t1 = MPI_Wtime(); - if ((!pSPARC->is_domain_uniform && !pSPARC->bandcomm_index) || - (pSPARC->is_domain_uniform && !rank_kptcomm)) { + if (!pSPARC->bandcomm_index) { if (pSPARC->CyclixFlag) { info = LAPACKE_dggev(LAPACK_COL_MAJOR,'N','V',pSPARC->Nstates,pSPARC->Hp, @@ -1937,24 +1881,25 @@ void Subspace_Rotation(SPARC_OBJ *pSPARC, double *Psi, double *Q, double *PsiQ, int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int Nd_blacscomm, ONE = 1; - Nd_blacscomm = pSPARC->is_domain_uniform ? pSPARC->Nd : pSPARC->Nd_d_dmcomm; + int ONE = 1; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndspe = DMnd * pSPARC->Nspinor_eig; double alpha = 1.0, beta = 0.0; double t1, t2; t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // perform matrix multiplication Psi * Q using ScaLAPACK routines - pdgemm_("N", "N", &Nd_blacscomm, &pSPARC->Nstates, &pSPARC->Nstates, &alpha, + pdgemm_("N", "N", &DMndspe, &pSPARC->Nstates, &pSPARC->Nstates, &alpha, Psi, &ONE, &ONE, pSPARC->desc_orb_BLCYC, Q, &ONE, &ONE, pSPARC->desc_Q_BLCYC, &beta, PsiQ, &ONE, &ONE, pSPARC->desc_orb_BLCYC); } else { cblas_dgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, - Nd_blacscomm, pSPARC->Nstates, pSPARC->Nstates, - 1.0, Psi, Nd_blacscomm, Q, pSPARC->Nstates, - 0.0, PsiQ, Nd_blacscomm + DMndspe, pSPARC->Nstates, pSPARC->Nstates, + 1.0, Psi, DMndspe, Q, pSPARC->Nstates, + 0.0, PsiQ, DMndspe ); } t2 = MPI_Wtime(); @@ -1963,10 +1908,10 @@ void Subspace_Rotation(SPARC_OBJ *pSPARC, double *Psi, double *Q, double *PsiQ, rank, (t2 - t1)*1e3); #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute rotated orbitals from block cyclic format back into // original format (band + domain) - pdgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, PsiQ, &ONE, &ONE, + pdgemr2d_(&DMndspe, &pSPARC->Nstates, PsiQ, &ONE, &ONE, pSPARC->desc_orb_BLCYC, Psi_rot, &ONE, &ONE, pSPARC->desc_orbitals, &pSPARC->ictxt_blacs); } @@ -2025,14 +1970,15 @@ void Lanczos(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, double vscal, err_eigmin, err_eigmax, eigmin_pre, eigmax_pre; double *V_j, *V_jm1, *V_jp1, *a, *b, *d, *e; - int i, j, DMnd; + int i, j, DMnd, DMndspe; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); + DMndspe = DMnd * pSPARC->Nspinor_eig; - V_j = (double*)malloc( DMnd * sizeof(double)); - V_jm1 = (double*)malloc( DMnd * sizeof(double)); - V_jp1 = (double*)malloc( DMnd * sizeof(double)); + V_j = (double*)malloc( DMndspe * sizeof(double)); + V_jm1 = (double*)malloc( DMndspe * sizeof(double)); + V_jp1 = (double*)malloc( DMndspe * sizeof(double)); a = (double*)malloc( (MAXIT+1) * sizeof(double)); b = (double*)malloc( (MAXIT+1) * sizeof(double)); d = (double*)malloc( (MAXIT+1) * sizeof(double)); @@ -2047,7 +1993,7 @@ void Lanczos(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, //srand(rank+1+(int)MPI_Wtime()); #endif double rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { //V_jm1[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; //TODO: [1,...,1] might be a better guess for it's closer to the eigvec for Lap // with zero (or ~= zero) eigval, and since min eig is harder to converge @@ -2056,10 +2002,10 @@ void Lanczos(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, V_jm1[i] = x0[i]; } - Vector2Norm(V_jm1, DMnd, &vscal, comm); // find norm of V_jm1 + Vector2Norm(V_jm1, DMndspe, &vscal, comm); // find norm of V_jm1 vscal = 1.0 / vscal; // scale the random guess vector s.t. V_jm1 has unit 2-norm - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_jm1[i] *= vscal; // calculate V_j = H * V_jm1, TODO: check if Veff_loc is available @@ -2073,39 +2019,39 @@ void Lanczos(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, t1 = MPI_Wtime(); Hamiltonian_vectors_mult( pSPARC, DMnd, DMVertices, Veff_loc, Atom_Influence_nloc, - nlocProj, 1, 0.0, V_jm1, V_j, spn_i, comm + nlocProj, 1, 0.0, V_jm1, DMndspe, V_j, DMndspe, spn_i, comm ); t2 = MPI_Wtime(); #ifdef DEBUG if(!rank && spn_i == 0) printf("rank = %2d, One H*x took %.3f ms\n", rank, (t2-t1)*1e3); #endif // find dot product of V_jm1 and V_j, and store the value in a[0] - VectorDotProduct(V_jm1, V_j, DMnd, &a[0], comm); + VectorDotProduct(V_jm1, V_j, DMndspe, &a[0], comm); // orthogonalize V_jm1 and V_j - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm(V_j, DMnd, &b[0], comm); + Vector2Norm(V_j, DMndspe, &b[0], comm); if (!b[0]) { // if ||V_j|| = 0, pick an arbitrary vector with unit norm that's orthogonal to V_jm1 rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { V_j[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; } // orthogonalize V_j and V_jm1 - VectorDotProduct(V_j, V_jm1, DMnd, &a[0], comm); - for (i = 0; i < DMnd; i++) + VectorDotProduct(V_j, V_jm1, DMndspe, &a[0], comm); + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm(V_j, DMnd, &b[0], comm); + Vector2Norm(V_j, DMndspe, &b[0], comm); } // scale V_j vscal = (b[0] == 0.0) ? 1.0 : (1.0 / b[0]); - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] *= vscal; eigmin_pre = *eigmin = 0.0; @@ -2119,27 +2065,27 @@ void Lanczos(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, // V_{j+1} = H * V_j Hamiltonian_vectors_mult( pSPARC, DMnd, DMVertices, Veff_loc, Atom_Influence_nloc, - nlocProj, 1, 0.0, V_j, V_jp1, spn_i, comm + nlocProj, 1, 0.0, V_j, DMndspe, V_jp1, DMndspe, spn_i, comm ); // a[j+1] = - VectorDotProduct(V_j, V_jp1, DMnd, &a[j+1], comm); + VectorDotProduct(V_j, V_jp1, DMndspe, &a[j+1], comm); - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { // V_{j+1} = V_{j+1} - a[j+1] * V_j - b[j] * V_{j-1} V_jp1[i] -= (a[j+1] * V_j[i] + b[j] * V_jm1[i]); // update V_{j-1}, i.e., V_{j-1} := V_j V_jm1[i] = V_j[i]; } - Vector2Norm(V_jp1, DMnd, &b[j+1], comm); + Vector2Norm(V_jp1, DMndspe, &b[j+1], comm); if (!b[j+1]) { break; } vscal = 1.0 / b[j+1]; // update V_j := V_{j+1} / ||V_{j+1}|| - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] = V_jp1[i] * vscal; // solve for eigenvalues of the (j+2) x (j+2) tridiagonal matrix T = tridiag(b,a,b) @@ -2241,14 +2187,15 @@ void Lanczos_laplacian( double vscal, err_eigmin, err_eigmax, eigmin_pre, eigmax_pre; double *V_j, *V_jm1, *V_jp1, *a, *b, *d, *e; - int i, j, DMnd; + int i, j, DMnd, DMndspe; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); - - V_j = (double*)malloc( DMnd * sizeof(double)); - V_jm1 = (double*)malloc( DMnd * sizeof(double)); - V_jp1 = (double*)malloc( DMnd * sizeof(double)); + DMndspe = DMnd * pSPARC->Nspinor_eig; + + V_j = (double*)malloc( DMndspe * sizeof(double)); + V_jm1 = (double*)malloc( DMndspe * sizeof(double)); + V_jp1 = (double*)malloc( DMndspe * sizeof(double)); a = (double*)malloc( (MAXIT+1) * sizeof(double)); b = (double*)malloc( (MAXIT+1) * sizeof(double)); d = (double*)malloc( (MAXIT+1) * sizeof(double)); @@ -2263,7 +2210,7 @@ void Lanczos_laplacian( //srand(rank+1+(int)MPI_Wtime()); #endif double rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { //V_jm1[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; //TODO: [1,...,1] might be a better guess for it's closer to the eigvec for Lap // with zero (or ~= zero) eigval, and since min eig is harder to converge @@ -2272,46 +2219,46 @@ void Lanczos_laplacian( V_jm1[i] = x0[i]; } - Vector2Norm(V_jm1, DMnd, &vscal, comm); // find norm of V_jm1 + Vector2Norm(V_jm1, DMndspe, &vscal, comm); // find norm of V_jm1 vscal = 1.0 / vscal; // scale the random guess vector s.t. V_jm1 has unit 2-norm - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_jm1[i] *= vscal; // calculate V_j = H * V_jm1 t1 = MPI_Wtime(); - Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, 0.0, V_jm1, V_j, comm); + Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, 0.0, V_jm1, DMndspe, V_j, DMndspe, comm); t2 = MPI_Wtime(); #ifdef DEBUG if(!rank && spn_i == 0) printf("rank = %2d, One H*x took %.3f ms\n", rank, (t2-t1)*1e3); #endif // find dot product of V_jm1 and V_j, and store the value in a[0] - VectorDotProduct(V_jm1, V_j, DMnd, &a[0], comm); + VectorDotProduct(V_jm1, V_j, DMndspe, &a[0], comm); // orthogonalize V_jm1 and V_j - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm(V_j, DMnd, &b[0], comm); + Vector2Norm(V_j, DMndspe, &b[0], comm); if (!b[0]) { // if ||V_j|| = 0, pick an arbitrary vector with unit norm that's orthogonal to V_jm1 rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { V_j[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; } // orthogonalize V_j and V_jm1 - VectorDotProduct(V_j, V_jm1, DMnd, &a[0], comm); - for (i = 0; i < DMnd; i++) + VectorDotProduct(V_j, V_jm1, DMndspe, &a[0], comm); + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm(V_j, DMnd, &b[0], comm); + Vector2Norm(V_j, DMndspe, &b[0], comm); } // scale V_j vscal = (b[0] == 0.0) ? 1.0 : (1.0 / b[0]); - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] *= vscal; t1 = MPI_Wtime(); @@ -2322,26 +2269,26 @@ void Lanczos_laplacian( j = 0; while ((err_eigmin > TOL_min || err_eigmax > TOL_max) && j < MAXIT) { // V_{j+1} = H * V_j - Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, 0.0, V_j, V_jp1, comm); + Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, 0.0, V_j, DMndspe, V_jp1, DMndspe, comm); // a[j+1] = - VectorDotProduct(V_j, V_jp1, DMnd, &a[j+1], comm); + VectorDotProduct(V_j, V_jp1, DMndspe, &a[j+1], comm); - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { // V_{j+1} = V_{j+1} - a[j+1] * V_j - b[j] * V_{j-1} V_jp1[i] -= (a[j+1] * V_j[i] + b[j] * V_jm1[i]); // update V_{j-1}, i.e., V_{j-1} := V_j V_jm1[i] = V_j[i]; } - Vector2Norm(V_jp1, DMnd, &b[j+1], comm); + Vector2Norm(V_jp1, DMndspe, &b[j+1], comm); if (!b[j+1]) { break; } vscal = 1.0 / b[j+1]; // update V_j := V_{j+1} / ||V_{j+1}|| - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] = V_jp1[i] * vscal; // solve for eigenvalues of the (j+2) x (j+2) tridiagonal matrix T = tridiag(b,a,b) diff --git a/src/eigenSolverKpt.c b/src/eigenSolverKpt.c index 44fea132..51c90882 100644 --- a/src/eigenSolverKpt.c +++ b/src/eigenSolverKpt.c @@ -65,61 +65,37 @@ int CheFSI_use_EVA_Kpt = -1; #endif -// static int SCFcount_; /* @ brief: Main function of Chebyshev filtering */ - void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) { // Set up for CheFSI function if(pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0) return; - int count, kpt, Ncheb = 1; // do Ncheb times Chebyshev filtering for all scfs > 0 - pSPARC->Ncheb = (pSPARC->elecgs_Count == 0 && SCFcount > 0) ? Ncheb : 1; - double lambda_cutoff = 0; - double _Complex *x0; - - // SCFcount_ = SCFcount; - - int spn_i; - - // this is for varying chebyshev polynomial degrees - double log_TOL, log_err0; - - log_TOL = log(pSPARC->TOL_SCF); - log_err0 = 0.0; + int count, kpt, spn_i; + double t1, t2, lambda_cutoff = 0; + double _Complex *x0 = pSPARC->Lanczos_x0_complex; + if (pSPARC->elecgs_Count > 0 || pSPARC->usefock > 1) pSPARC->rhoTrigger = pSPARC->Nchefsi; - if(pSPARC->elecgs_Count > 0 || pSPARC->usefock > 1) - pSPARC->rhoTrigger = 1; - - double t1, t2; - x0 = pSPARC->Lanczos_x0_complex; - if(SCFcount == 0){ pSPARC->npl_max = pSPARC->ChebDegree; pSPARC->npl_min = max(pSPARC->ChebDegree / 4, 12); t1 = MPI_Wtime(); // set up initial guess for Lanczos - if (pSPARC->kptcomm_topo != MPI_COMM_NULL) - SetRandMat_complex(x0, pSPARC->Nd_d_kptcomm*pSPARC->Nspinor, 1, 0.0, 1.0, pSPARC->kptcomm_topo); // TODO: change for FixRandSeed = 1 - + if (pSPARC->kptcomm_topo != MPI_COMM_NULL) { + SetRandMat_complex(x0, pSPARC->Nd_d_kptcomm*pSPARC->Nspinor_eig, 1, 0.0, 1.0, pSPARC->kptcomm_topo); // TODO: change for FixRandSeed = 1 + } t2 = MPI_Wtime(); #ifdef DEBUG if (!rank) printf("\nTime for setting up initial guess for Lanczos: %.3f ms\n", (t2-t1)*1e3); #endif count = 0; - } else if (SCFcount == 1) - { - count = pSPARC->rhoTrigger; - } else - { - count = pSPARC->rhoTrigger + (SCFcount-1) * pSPARC->Ncheb; + } else { + count = pSPARC->rhoTrigger + (SCFcount-1) * pSPARC->Nchefsi; } - - - while(count < pSPARC->rhoTrigger + SCFcount*pSPARC->Ncheb){ - + + while(count < pSPARC->rhoTrigger + SCFcount*pSPARC->Nchefsi){ for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { // each kpt group take care of the kpts assigned to it for (kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { @@ -132,18 +108,13 @@ void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error } t1 = MPI_Wtime(); - int indx, indx0, ns; - int Nk = pSPARC->Nkpts_kptcomm; - int Ns = pSPARC->Nstates; + int indx0, ns; if (pSPARC->CyclixFlag) { // Find sorted eigenvalues for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - indx0 = spn_i*Nk*Ns + kpt*Ns; - for(ns = 0; ns < Ns; ns++){ - indx = indx0 + ns; - pSPARC->lambda_sorted[indx] = pSPARC->lambda[indx]; - } + for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++){ + indx0 = kpt * pSPARC->Nstates + spn_i * pSPARC->Nstates * pSPARC->Nkpts_kptcomm; + memcpy(pSPARC->lambda_sorted + indx0, pSPARC->lambda + indx0, pSPARC->Nstates * sizeof(double)); qsort(pSPARC->lambda_sorted + indx0, pSPARC->Nstates, sizeof(pSPARC->lambda_sorted[0]), cmp); } } @@ -155,9 +126,8 @@ void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error // find global minimum and global maximum eigenvalue double eigmin_g = pSPARC->lambda_sorted[0]; double eigmax_g = pSPARC->lambda_sorted[pSPARC->Nstates-1]; - int spn_disp; for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - spn_disp = spn_i*pSPARC->Nkpts_kptcomm*pSPARC->Nstates; + int spn_disp = spn_i*pSPARC->Nkpts_kptcomm*pSPARC->Nstates; for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++){ if(pSPARC->lambda_sorted[spn_disp + kpt*pSPARC->Nstates] < eigmin_g) eigmin_g = pSPARC->lambda_sorted[spn_disp + kpt*pSPARC->Nstates]; @@ -181,41 +151,15 @@ void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error if (pSPARC->CyclixFlag) { // Find occupations corresponding to sorted eigenvalues for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - for (ns = 0; ns < Ns; ns++) { - pSPARC->occ_sorted[ns+spn_i*Nk*Ns+kpt*Ns] = smearing_function(pSPARC->Beta, pSPARC->lambda_sorted[ns+spn_i*Nk*Ns+kpt*Ns], pSPARC->Efermi, pSPARC->elec_T_type); + int spn_disp = spn_i*pSPARC->Nkpts_kptcomm*pSPARC->Nstates; + for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++){ + int kpt_disp = kpt*pSPARC->Nstates; + for (ns = 0; ns < pSPARC->Nstates; ns++) { + pSPARC->occ_sorted[ns+spn_disp+kpt_disp] = smearing_function(pSPARC->Beta, pSPARC->lambda_sorted[ns+spn_disp+kpt_disp], pSPARC->Efermi, pSPARC->elec_T_type); } } } } - // check occupation (if Nstates is large enough) for every SCF - // for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - // spn_disp = spn_i*pSPARC->Nkpts_kptcomm*pSPARC->Nstates; - // for (kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - // // check if occ(0.90*Ns) <= 1e-6, otherwise give warning - // int ind = round(pSPARC->Nstates * 0.90) - 1; - // ind = max(ind,0); - // double g_ind = pSPARC->occ_sorted[spn_disp + kpt*pSPARC->Nstates + ind]; - // if (fabs((3.0-pSPARC->Nspin) * g_ind) > 1e-6) { - // if(!rank) { - // printf("WARNING: lowest occupation not small enough, consider increasing number of states!\n" - // " occ(%d) = %.15f\n", ind+1, - // (3.0-pSPARC->Nspin) * g_ind); - // // write to .out file - // output_fp = fopen(pSPARC->OutFilename,"a"); - // if (output_fp == NULL) { - // printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); - // exit(EXIT_FAILURE); - // } - // fprintf(output_fp, - // "WARNING: lowest occupation not small enough, consider increasing number of states!\n" - // " occ(%d) = %.15f\n", ind+1, - // (3.0-pSPARC->Nspin) * g_ind); - // fclose(output_fp); - // } - // } - // } - // } t2 = MPI_Wtime(); #ifdef DEBUG @@ -233,8 +177,7 @@ void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error if (pSPARC->CheFSI_Optmz) { //if (max(dEtot,dEband) > 1e-2) { if (error > 1e-2) { - pSPARC->ChebDegree = pSPARC->npl_max; - //log_err0 = log(dEband); + pSPARC->ChebDegree = pSPARC->npl_max; #ifdef DEBUG if(!rank) printf("************************************************************************\n" @@ -243,6 +186,7 @@ void eigSolve_CheFSI_kpt(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error pSPARC->npl_max, pSPARC->ChebDegree); #endif } else { + double log_TOL = log(pSPARC->TOL_SCF), log_err0 = 0.0; pSPARC->ChebDegree = pSPARC->npl_min + (int)((pSPARC->npl_max - pSPARC->npl_min)/(log_err0 - log_TOL) * (log(error) - log_TOL)); pSPARC->ChebDegree = min(pSPARC->npl_max, pSPARC->ChebDegree); pSPARC->ChebDegree = max(pSPARC->npl_min, pSPARC->ChebDegree); @@ -267,7 +211,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_rank(pSPARC->spincomm, &rank_spincomm); MPI_Comm_size(pSPARC->kptcomm, &nproc_kptcomm); - + // determine the bounds for performing chebyshev filtering Chebyshevfilter_constants_kpt(pSPARC, x0, &lambda_cutoff, &pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], &pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt], count, kpt, spn_i); @@ -277,13 +221,13 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in " lowerbound = %f, upperbound = %f\n\n", count+1, lambda_cutoff, pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt]); } -#endif +#endif double t1, t2, t3, t_temp; - int DMnd, size_k, size_s; - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - size_k = DMnd * pSPARC->Nband_bandcomm; - size_s = size_k * pSPARC->Nkpts_kptcomm; + int DMnd, DMndsp, size_k; + DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + size_k = DMndsp * pSPARC->Nband_bandcomm; // ** Chebyshev filtering ** // t1 = MPI_Wtime(); @@ -291,7 +235,7 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in #ifdef SPARCX_ACCEL if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) { - ACCEL_ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, + ACCEL_ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, pSPARC->Yorb_kpt, pSPARC->Nband_bandcomm, pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt], pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], kpt, spn_i, pSPARC->dmcomm); @@ -299,8 +243,8 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in else #endif // SPARCX_ACCEL { - ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, - pSPARC->Yorb_kpt, pSPARC->Nband_bandcomm, + ChebyshevFiltering_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, DMndsp, + pSPARC->Yorb_kpt + spn_i*DMnd, DMndsp, pSPARC->Nband_bandcomm, pSPARC->ChebDegree, lambda_cutoff, pSPARC->eigmax[spn_i*pSPARC->Nkpts_kptcomm + kpt], pSPARC->eigmin[spn_i*pSPARC->Nkpts_kptcomm + kpt], kpt, spn_i, pSPARC->dmcomm, &t_temp); } @@ -316,17 +260,17 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in // ** calculate projected Hamiltonian and overlap matrix ** // #ifdef USE_DP_SUBEIG DP_Project_Hamiltonian_kpt( - pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb_kpt, + pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb_kpt + spn_i*DMnd, DMndsp, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, DMndsp, pSPARC->Hp_kpt, pSPARC->Mp_kpt, spn_i, kpt ); #else // allocate memory for block cyclic format of the wavefunction - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { pSPARC->Yorb_BLCYC_kpt = (double _Complex *)malloc( pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double _Complex)); assert(pSPARC->Yorb_BLCYC_kpt != NULL); } - Project_Hamiltonian_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb_kpt, + Project_Hamiltonian_kpt(pSPARC, pSPARC->DMVertices_dmcomm, pSPARC->Yorb_kpt + spn_i*DMnd, DMndsp, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, DMndsp, pSPARC->Hp_kpt, pSPARC->Mp_kpt, kpt, spn_i, pSPARC->dmcomm); #endif t2 = MPI_Wtime(); @@ -366,18 +310,18 @@ void CheFSI_kpt(SPARC_OBJ *pSPARC, double lambda_cutoff, double _Complex *x0, in t1 = MPI_Wtime(); // ** subspace rotation ** // #ifdef USE_DP_SUBEIG - DP_Subspace_Rotation_kpt(pSPARC, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s); + DP_Subspace_Rotation_kpt(pSPARC, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd); #else - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { pSPARC->Xorb_BLCYC_kpt = (double _Complex *)malloc(pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double _Complex)); assert(pSPARC->Xorb_BLCYC_kpt != NULL); } else { - pSPARC->Xorb_BLCYC_kpt = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s; + pSPARC->Xorb_BLCYC_kpt = pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd; } // ScaLAPACK stores the eigenvectors in Q Subspace_Rotation_kpt(pSPARC, pSPARC->Yorb_BLCYC_kpt, pSPARC->Q_kpt, - pSPARC->Xorb_BLCYC_kpt, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, kpt, spn_i); - if (pSPARC->npband > 1) { + pSPARC->Xorb_BLCYC_kpt, pSPARC->Xorb_kpt + kpt*size_k + spn_i*DMnd, kpt, spn_i); + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { free(pSPARC->Xorb_BLCYC_kpt); pSPARC->Xorb_BLCYC_kpt = NULL; free(pSPARC->Yorb_BLCYC_kpt); @@ -422,8 +366,8 @@ void Chebyshevfilter_constants_kpt( rdims[0] = pSPARC->npNdx_kptcomm; rdims[1] = pSPARC->npNdy_kptcomm; rdims[2] = pSPARC->npNdz_kptcomm; - //size_k = pSPARC->Nd_d_dmcomm * pSPARC->Nband_bandcomm; int sg = pSPARC->spin_start_indx + spn_i; + int ncol = (pSPARC->spin_typ == 2) ? 4 : 1; // ** find smallest and largest eigenvalue of the Hamiltonian ** // if (count == 0) @@ -431,9 +375,12 @@ void Chebyshevfilter_constants_kpt( t1 = MPI_Wtime(); if (pSPARC->chefsibound_flag == 0 || pSPARC->chefsibound_flag == 1) { // 0 - default, 1 - always call Lanczos on H // estimate both max and min eigenval of H using Lanczos - D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + for (int n = 0; n < ncol; n++) { + D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + (sg+n) * pSPARC->Nd_d_dmcomm, + pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo + n * pSPARC->Nd_d_kptcomm, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); + } + // If exchange-correlation is SCAN, GGA_PBE will be the exc used in 1st SCF; it is unnecessary to transform a zero vector Lanczos_kpt(pSPARC, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->Atom_Influence_nloc_kptcomm, pSPARC->nlocProj_kptcomm, @@ -467,16 +414,18 @@ void Chebyshevfilter_constants_kpt( //the first SCF is PBE, the second is SCAN, so it is necessary to do Lanczos again in 2nd SCF t1 = MPI_Wtime(); // estimate both max eigenval of H using Lanczos - D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + for (int n = 0; n < ncol; n++) { + D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->Veff_loc_dmcomm + (sg+n) * pSPARC->Nd_d_dmcomm, + pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo + n * pSPARC->Nd_d_kptcomm, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); + } if (strcmpi(pSPARC->XC, "SCAN") == 0) { // transfer vxcMGGA3 of this spin to kptcomm, it is moved from file mgga/mgga.c to here. // printf("rank %d, joined SCAN Lanczos, pSPARC->countPotentialCalculate %d\n", rank, pSPARC->countPotentialCalculate); D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, pSPARC->DMVertices_dmcomm, pSPARC->vxcMGGA3_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, pSPARC->DMVertices_kptcomm, pSPARC->vxcMGGA3_loc_kptcomm, pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, - sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm); + sdims, pSPARC->kptcomm_topo, rdims, pSPARC->kptcomm, sizeof(double)); } Lanczos_kpt(pSPARC, pSPARC->DMVertices_kptcomm, pSPARC->Veff_loc_kptcomm_topo, pSPARC->Atom_Influence_nloc_kptcomm, pSPARC->nlocProj_kptcomm, @@ -507,7 +456,7 @@ void Chebyshevfilter_constants_kpt( * @brief Perform Chebyshev filtering. */ void ChebyshevFiltering_kpt( - SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *X, double _Complex *Y, int ncol, + SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *X, int ldi, double _Complex *Y, int ldo, int ncol, int m, double a, double b, double a0, int kpt, int spn_i, MPI_Comm comm, double *time_info ) @@ -525,12 +474,13 @@ void ChebyshevFiltering_kpt( double e, c, sigma, sigma1, sigma2, gamma, vscal, vscal2; double _Complex *Ynew; - int i, j, DMnd, len_tot; + int i, j, DMnd, DMndspe, len_tot; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); - DMnd *= pSPARC->Nspinor; - len_tot = DMnd * ncol; + DMndspe = DMnd * pSPARC->Nspinor_eig; + + len_tot = DMndspe * ncol; e = 0.5 * (b - a); c = 0.5 * (b + a); sigma = sigma1 = e / (a0 - c); @@ -541,14 +491,18 @@ void ChebyshevFiltering_kpt( int sg = pSPARC->spin_start_indx + spn_i; Hamiltonian_vectors_mult_kpt( pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, X, Y, spn_i, kpt, comm + pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, X, ldi, Y, ldo, spn_i, kpt, comm ); t2 = MPI_Wtime(); *time_info += t2 - t1; // scale Y by (sigma1 / e) vscal = sigma1 / e; - for (i = 0; i < len_tot; i++) Y[i] *= vscal; + for (int n = 0; n < ncol; n++) { + for (i = 0; i < DMndspe; i++) { + Y[i+n*ldo] *= vscal; + } + } Ynew = (double _Complex *)malloc( len_tot * sizeof(double _Complex)); @@ -559,7 +513,7 @@ void ChebyshevFiltering_kpt( // Ynew = (H - c*I)Y Hamiltonian_vectors_mult_kpt( pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, - pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, Y, Ynew, spn_i, kpt, comm + pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, ncol, -c, Y, ldo, Ynew, DMndspe, spn_i, kpt, comm ); t2 = MPI_Wtime(); *time_info += t2 - t1; @@ -567,53 +521,20 @@ void ChebyshevFiltering_kpt( // Ynew = (2*sigma2/e) * Ynew - (sigma*sigma2) * X, then update X and Y vscal = 2.0 * sigma2 / e; vscal2 = sigma * sigma2; - for (i = 0; i < len_tot; i++) { - //Ynew[i] = vscal * Ynew[i] - vscal2 * X[i]; - Ynew[i] *= vscal; - Ynew[i] -= vscal2 * X[i]; - X[i] = Y[i]; - Y[i] = Ynew[i]; - } + for (int n = 0; n < ncol; n++) { + for (i = 0; i < DMndspe; i++) { + Ynew[i+n*DMndspe] *= vscal; + Ynew[i+n*DMndspe] -= vscal2 * X[i+n*ldi]; + X[i+n*ldi] = Y[i+n*ldo]; + Y[i+n*ldo] = Ynew[i+n*DMndspe]; + } + } sigma = sigma2; } free(Ynew); } #ifdef USE_DP_SUBEIG -struct DP_CheFSI_kpt_s -{ - int nproc_row; // Number of processes in process row, == comm size of pSPARC->blacscomm - int nproc_kpt; // Number of processes in kpt_comm - int rank_row; // Rank of this process in process row, == rank in pSPARC->blacscomm - int rank_kpt; // Rank of this process in kpt_comm; - int Ns_bp; // Number of bands this process has in the original band parallelization (BP), - // == number of local states (bands) in SPARC == pSPARC->{band_end_indx-band_start_indx} + 1 - int Ns_dp; // Number of bands this process has in the converted domain parallelization (DP), - // == number of total states (bands) in SPARC == pSPARC->Nstates - int Nd_bp; // Number of FD points this process has in the original band parallelization (BP), == pSPARC->Nd_d_dmcomm - int Nd_dp; // Number of FD points this process has after converted to domain parallelization (DP) - #if defined(USE_MKL) || defined(USE_SCALAPACK) - int desc_Hp_local[9]; // descriptor for Hp_local on each ictxt_blacs_topo - int desc_Mp_local[9]; // descriptor for Mp_local on each ictxt_blacs_topo - int desc_eig_vecs[9]; // descriptor for eig_vecs on each ictxt_blacs_topo - #endif - int *Ns_bp_displs; // Size nproc_row+1, the pSPARC->band_start_indx on each process in pSPARC->blacscomm - int *Nd_dp_displs; // Size nproc_row+1, displacements of FD points for each process in DP - int *bp2dp_sendcnts; // BP to DP send counts - int *bp2dp_sdispls; // BP to DP displacements - int *dp2bp_sendcnts; // DP to BP send counts - int *dp2bp_sdispls; // DP to BP send displacements - double _Complex *Y_packbuf; // Y pack buffer - double _Complex *HY_packbuf; // HY pack buffer - double _Complex *Y_dp; // Y block in DP - double _Complex *HY_dp; // HY block in DP - double _Complex *Mp_local; // Local Mp result - double _Complex *Hp_local; // Local Hp result - double _Complex *eig_vecs; // Eigen vectors from solving generalized eigenproblem - MPI_Comm kpt_comm; // MPI communicator that contains all active processes in pSPARC->kptcomm -}; -typedef struct DP_CheFSI_kpt_s* DP_CheFSI_kpt_t; - static int calc_block_spos(const int len, const int nblk, const int iblk) { if (iblk < 0 || iblk > nblk) return -1; @@ -655,7 +576,8 @@ void init_DP_CheFSI_kpt(SPARC_OBJ *pSPARC) MPI_Comm_rank(pSPARC->blacscomm, &rank_row); int Ns_bp = pSPARC->band_end_indx - pSPARC->band_start_indx + 1; int Ns_dp = pSPARC->Nstates; - int Nd_bp = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; + int Nd_bp = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor_eig; + int Ndsp_bp = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor_spincomm; // The number of bands on each process could be different, we need to gather them int *Ns_bp_displs = (int*) malloc(sizeof(int) * (nproc_row + 1)); @@ -714,6 +636,7 @@ void init_DP_CheFSI_kpt(SPARC_OBJ *pSPARC) DP_CheFSI_kpt->Ns_bp = Ns_bp; DP_CheFSI_kpt->Ns_dp = Ns_dp; DP_CheFSI_kpt->Nd_bp = Nd_bp; + DP_CheFSI_kpt->Ndsp_bp = Ndsp_bp; DP_CheFSI_kpt->Nd_dp = Nd_dp; DP_CheFSI_kpt->Ns_bp_displs = Ns_bp_displs; DP_CheFSI_kpt->Nd_dp_displs = Nd_dp_displs; @@ -750,7 +673,8 @@ void init_DP_CheFSI_kpt(SPARC_OBJ *pSPARC) * in each original domain parallelization part (blacscomm). Then we need 2 * MPI_Reduce to get the final Hp and Mp on rank 0 of each kpt_comm. */ -void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, double _Complex *Hp, double _Complex *Mp, int spn_i, int kpt) +void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, int ldi, double _Complex *HY, int ldo, + double _Complex *Hp, double _Complex *Mp, int spn_i, int kpt) { DP_CheFSI_kpt_t DP_CheFSI_kpt = (DP_CheFSI_kpt_t) pSPARC->DP_CheFSI_kpt; if (DP_CheFSI_kpt == NULL) return; @@ -762,11 +686,8 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp // Calculate H * Y, copied from Project_Hamiltonian int sg = pSPARC->spin_start_indx + spn_i; - int DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - int size_k = DMnd * pSPARC->Nband_bandcomm; - int size_s = size_k * pSPARC->Nkpts_kptcomm; + int DMnd = pSPARC->Nd_d_dmcomm; double *Veff_loc_sg = pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm; - double _Complex *HY = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s; st = MPI_Wtime(); #ifdef SPARCX_ACCEL if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->usefock <=1 && pSPARC->SOC_Flag == 0 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) @@ -779,7 +700,7 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp pSPARC, DMnd, DMVertices, Veff_loc_sg, pSPARC->Atom_Influence_nloc, pSPARC->nlocProj, pSPARC->Nband_bandcomm, - 0.0, Y, HY, spn_i, kpt, pSPARC->dmcomm + 0.0, Y, ldi, HY, ldo, spn_i, kpt, pSPARC->dmcomm ); } @@ -795,14 +716,14 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp double _Complex *HY_dp = DP_CheFSI_kpt->HY_dp; BP2DP( pSPARC->blacscomm, DP_CheFSI_kpt->nproc_row, - DP_CheFSI_kpt->Nd_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, + DP_CheFSI_kpt->Ndsp_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, DP_CheFSI_kpt->bp2dp_sendcnts, DP_CheFSI_kpt->bp2dp_sdispls, DP_CheFSI_kpt->dp2bp_sendcnts, DP_CheFSI_kpt->dp2bp_sdispls, sizeof(double _Complex), Y, DP_CheFSI_kpt->Y_packbuf, Y_dp ); BP2DP( pSPARC->blacscomm, DP_CheFSI_kpt->nproc_row, - DP_CheFSI_kpt->Nd_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, + DP_CheFSI_kpt->Ndsp_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, DP_CheFSI_kpt->bp2dp_sendcnts, DP_CheFSI_kpt->bp2dp_sdispls, DP_CheFSI_kpt->dp2bp_sendcnts, DP_CheFSI_kpt->dp2bp_sdispls, sizeof(double _Complex), HY, DP_CheFSI_kpt->HY_packbuf, HY_dp @@ -904,6 +825,7 @@ void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Comp #endif } + /** * @brief Solve generalized eigenproblem Hp * x = lambda * Mp * x using domain parallelization * data partitioning. @@ -1061,7 +983,7 @@ void DP_Subspace_Rotation_kpt(SPARC_OBJ *pSPARC, double _Complex *Psi_rot) // Redistribute Psi * Q back into band + domain format using MPI_Alltoallv DP2BP( pSPARC->blacscomm, DP_CheFSI_kpt->nproc_row, - DP_CheFSI_kpt->Nd_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, + DP_CheFSI_kpt->Ndsp_bp, DP_CheFSI_kpt->Ns_bp, DP_CheFSI_kpt->Nd_dp_displs, DP_CheFSI_kpt->bp2dp_sendcnts, DP_CheFSI_kpt->bp2dp_sdispls, DP_CheFSI_kpt->dp2bp_sendcnts, DP_CheFSI_kpt->dp2bp_sdispls, sizeof(double _Complex), YQ_dp, DP_CheFSI_kpt->Y_packbuf, Psi_rot @@ -1110,7 +1032,7 @@ void free_DP_CheFSI_kpt(SPARC_OBJ *pSPARC) * Hp = Y' * H * Y, * Mp = Y' * Y. */ -void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, +void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, int ldi, double _Complex *HY, int ldo, double _Complex *Hp, double _Complex *Mp, int kpt, int spn_i, MPI_Comm comm) { #if defined(USE_MKL) || defined(USE_SCALAPACK) @@ -1123,10 +1045,9 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex double t1, t2, t3, t4; - int Nd_blacscomm; int sg = pSPARC->spin_start_indx + spn_i; - Nd_blacscomm = pSPARC->is_domain_uniform ? pSPARC->Nd : pSPARC->Nd_d_dmcomm; - Nd_blacscomm *= pSPARC->Nspinor; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndspe = DMnd * pSPARC->Nspinor_eig; int ONE = 1; double _Complex alpha = 1.0, beta = 0.0; @@ -1135,9 +1056,9 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex t3 = MPI_Wtime(); t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute orbitals into block cyclic format - pzgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, Y, &ONE, &ONE, pSPARC->desc_orbitals, + pzgemr2d_(&DMndspe, &pSPARC->Nstates, Y, &ONE, &ONE, pSPARC->desc_orbitals, pSPARC->Yorb_BLCYC_kpt, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &pSPARC->ictxt_blacs); } else { pSPARC->Yorb_BLCYC_kpt = Y; @@ -1149,12 +1070,12 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex rank, (t2 - t1)*1e3); #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { #ifdef DEBUG if (!rank && spn_i == 0 && kpt == 0) printf("rank = %d, STARTING PZGEMM ...\n",rank); #endif // perform matrix multiplication using ScaLAPACK routines - pzgemm_("C", "N", &pSPARC->Nstates, &pSPARC->Nstates, &Nd_blacscomm, &alpha, + pzgemm_("C", "N", &pSPARC->Nstates, &pSPARC->Nstates, &DMndspe, &alpha, pSPARC->Yorb_BLCYC_kpt, &ONE, &ONE, pSPARC->desc_orb_BLCYC, pSPARC->Yorb_BLCYC_kpt, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &beta, Mp, &ONE, &ONE, pSPARC->desc_Mp_BLCYC); @@ -1164,8 +1085,8 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex #endif cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, - pSPARC->Nstates, pSPARC->Nstates, Nd_blacscomm, - &alpha, pSPARC->Yorb_BLCYC_kpt, Nd_blacscomm, pSPARC->Yorb_BLCYC_kpt, Nd_blacscomm, + pSPARC->Nstates, pSPARC->Nstates, DMndspe, + &alpha, pSPARC->Yorb_BLCYC_kpt, DMndspe, pSPARC->Yorb_BLCYC_kpt, DMndspe, &beta, Mp, pSPARC->Nstates ); } @@ -1176,7 +1097,7 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex rank, (t2 - t1)*1e3); #endif t1 = MPI_Wtime(); - if (nproc_dmcomm > 1 && !pSPARC->is_domain_uniform) { + if (nproc_dmcomm > 1) { // sum over all processors in dmcomm MPI_Allreduce(MPI_IN_PLACE, Mp, pSPARC->nr_Mp_BLCYC*pSPARC->nc_Mp_BLCYC, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); @@ -1195,13 +1116,9 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex double _Complex *HY_BLCYC; t1 = MPI_Wtime(); - // save HY in Xorb - int DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - int size_k = DMnd * pSPARC->Nband_bandcomm; - int size_s = size_k * pSPARC->Nkpts_kptcomm; Hamiltonian_vectors_mult_kpt( pSPARC, DMnd, DMVertices, pSPARC->Veff_loc_dmcomm + sg * pSPARC->Nd_d_dmcomm, pSPARC->Atom_Influence_nloc, - pSPARC->nlocProj, pSPARC->Nband_bandcomm, 0.0, Y, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, spn_i, kpt, pSPARC->dmcomm + pSPARC->nlocProj, pSPARC->Nband_bandcomm, 0.0, Y, ldi, HY, ldo, spn_i, kpt, pSPARC->dmcomm ); t2 = MPI_Wtime(); #ifdef DEBUG @@ -1209,14 +1126,14 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute HY HY_BLCYC = (double _Complex *)malloc(pSPARC->nr_orb_BLCYC * pSPARC->nc_orb_BLCYC * sizeof(double _Complex)); - pzgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s, &ONE, &ONE, + pzgemr2d_(&DMndspe, &pSPARC->Nstates, HY, &ONE, &ONE, pSPARC->desc_orbitals, HY_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &pSPARC->ictxt_blacs); } else { - HY_BLCYC = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s; + HY_BLCYC = HY; } t2 = MPI_Wtime(); #ifdef DEBUG @@ -1224,22 +1141,22 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex rank, (t2 - t1)*1e3); #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // perform matrix multiplication Y' * HY using ScaLAPACK routines - pzgemm_("C", "N", &pSPARC->Nstates, &pSPARC->Nstates, &Nd_blacscomm, &alpha, + pzgemm_("C", "N", &pSPARC->Nstates, &pSPARC->Nstates, &DMndspe, &alpha, pSPARC->Yorb_BLCYC_kpt, &ONE, &ONE, pSPARC->desc_orb_BLCYC, HY_BLCYC, &ONE, &ONE, pSPARC->desc_orb_BLCYC, &beta, Hp, &ONE, &ONE, pSPARC->desc_Hp_BLCYC); } else{ cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, - pSPARC->Nstates, pSPARC->Nstates, Nd_blacscomm, - &alpha, pSPARC->Yorb_BLCYC_kpt, Nd_blacscomm, HY_BLCYC, Nd_blacscomm, + pSPARC->Nstates, pSPARC->Nstates, DMndspe, + &alpha, pSPARC->Yorb_BLCYC_kpt, DMndspe, HY_BLCYC, DMndspe, &beta, Hp, pSPARC->Nstates ); } - if (nproc_dmcomm > 1 && !pSPARC->is_domain_uniform) { + if (nproc_dmcomm > 1) { // sum over all processors in dmcomm MPI_Allreduce(MPI_IN_PLACE, Hp, pSPARC->nr_Hp_BLCYC*pSPARC->nc_Hp_BLCYC, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); @@ -1249,7 +1166,7 @@ void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex #ifdef DEBUG if(!rank && spn_i == 0 && kpt == 0) printf("rank = %2d, finding Y'*HY took %.3f ms\n",rank,(t2-t1)*1e3); #endif - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { free(HY_BLCYC); } #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) @@ -1288,8 +1205,7 @@ void Solve_Generalized_EigenProblem_kpt(SPARC_OBJ *pSPARC, int kpt, int spn_i) if (pSPARC->useLAPACK == 1) { int info = 0; t1 = MPI_Wtime(); - if ((!pSPARC->is_domain_uniform && !pSPARC->bandcomm_index) || - (pSPARC->is_domain_uniform && !rank_kptcomm)) { + if (!pSPARC->bandcomm_index) { if (pSPARC->CyclixFlag) { info = LAPACKE_zggev(LAPACK_COL_MAJOR,'N','V',pSPARC->Nstates,pSPARC->Hp_kpt, pSPARC->Nstates,pSPARC->Mp_kpt,pSPARC->Nstates, @@ -1403,26 +1319,26 @@ void Subspace_Rotation_kpt(SPARC_OBJ *pSPARC, double _Complex *Psi, double _Comp int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int Nd_blacscomm, ONE = 1; - Nd_blacscomm = pSPARC->is_domain_uniform ? pSPARC->Nd : pSPARC->Nd_d_dmcomm; - Nd_blacscomm *= pSPARC->Nspinor; + int DMnd, DMndspe, ONE = 1; + DMnd = pSPARC->Nd_d_dmcomm; + DMndspe = DMnd * pSPARC->Nspinor_eig; double _Complex alpha = 1.0, beta = 0.0; double t1, t2; t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // perform matrix multiplication Psi * Q using ScaLAPACK routines - pzgemm_("N", "N", &Nd_blacscomm, &pSPARC->Nstates, &pSPARC->Nstates, &alpha, + pzgemm_("N", "N", &DMndspe, &pSPARC->Nstates, &pSPARC->Nstates, &alpha, Psi, &ONE, &ONE, pSPARC->desc_orb_BLCYC, Q, &ONE, &ONE, pSPARC->desc_Q_BLCYC, &beta, PsiQ, &ONE, &ONE, pSPARC->desc_orb_BLCYC); } else { cblas_zgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, - Nd_blacscomm, pSPARC->Nstates, pSPARC->Nstates, - &alpha, Psi, Nd_blacscomm, Q, pSPARC->Nstates, - &beta, PsiQ, Nd_blacscomm + DMndspe, pSPARC->Nstates, pSPARC->Nstates, + &alpha, Psi, DMndspe, Q, pSPARC->Nstates, + &beta, PsiQ, DMndspe ); } t2 = MPI_Wtime(); @@ -1431,10 +1347,10 @@ void Subspace_Rotation_kpt(SPARC_OBJ *pSPARC, double _Complex *Psi, double _Comp rank, (t2 - t1)*1e3); #endif t1 = MPI_Wtime(); - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1 || pSPARC->Nspinor_eig != pSPARC->Nspinor_spincomm) { // distribute rotated orbitals from block cyclic format back into // original format (band + domain) - pzgemr2d_(&Nd_blacscomm, &pSPARC->Nstates, PsiQ, &ONE, &ONE, + pzgemr2d_(&DMndspe, &pSPARC->Nstates, PsiQ, &ONE, &ONE, pSPARC->desc_orb_BLCYC, Psi_rot, &ONE, &ONE, pSPARC->desc_orbitals, &pSPARC->ictxt_blacs); } @@ -1490,15 +1406,15 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, double vscal, err_eigmin, err_eigmax, eigmin_pre, eigmax_pre; double _Complex *V_j, *V_jm1, *V_jp1; double *a, *b, *d, *e; - int i, j, DMnd; + int i, j, DMnd, DMndspe; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); - DMnd *= pSPARC->Nspinor; + DMndspe = DMnd * pSPARC->Nspinor_eig; - V_j = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); - V_jm1 = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); - V_jp1 = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); + V_j = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); + V_jm1 = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); + V_jp1 = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); a = (double*)malloc( (MAXIT+1) * sizeof(double)); b = (double*)malloc( (MAXIT+1) * sizeof(double)); d = (double*)malloc( (MAXIT+1) * sizeof(double)); @@ -1513,7 +1429,7 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, //srand(rank+1+(int)MPI_Wtime()); #endif double rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { //V_jm1[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; //TODO: [1,...,1] might be a better guess for it's closer to the eigvec for Lap // with zero (or ~= zero) eigval, and since min eig is harder to converge @@ -1523,10 +1439,10 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, } // TODO: if input initial guess is unit norm, then there's no need for the following - Vector2Norm_complex(V_jm1, DMnd, &vscal, comm); // find norm of V_jm1 + Vector2Norm_complex(V_jm1, DMndspe, &vscal, comm); // find norm of V_jm1 vscal = 1.0 / vscal; // scale the random guess vector s.t. V_jm1 has unit 2-norm - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_jm1[i] *= vscal; // calculate V_j = H * V_jm1, TODO: check if Veff_loc is available @@ -1540,39 +1456,40 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, t1 = MPI_Wtime(); Hamiltonian_vectors_mult_kpt( pSPARC, DMnd, DMVertices, Veff_loc, Atom_Influence_nloc, - nlocProj, 1, 0.0, V_jm1, V_j, spn_i, kpt, comm + nlocProj, 1, 0.0, V_jm1, DMndspe, V_j, DMndspe, spn_i, kpt, comm ); + t2 = MPI_Wtime(); #ifdef DEBUG if(!rank && spn_i == 0 && kpt == 0) printf("rank = %2d, One H*x took %.3f ms\n", rank, (t2-t1)*1e3); #endif // find dot product of V_jm1 and V_j, and store the value in a[0] - VectorDotProduct_complex(V_jm1, V_j, DMnd, &a[0], comm); + VectorDotProduct_complex(V_jm1, V_j, DMndspe, &a[0], comm); // orthogonalize V_jm1 and V_j - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm_complex(V_j, DMnd, &b[0], comm); - + Vector2Norm_complex(V_j, DMndspe, &b[0], comm); + if (!b[0]) { // if ||V_j|| = 0, pick an arbitrary vector with unit norm that's orthogonal to V_jm1 rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { V_j[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; } // orthogonalize V_j and V_jm1 - VectorDotProduct_complex(V_j, V_jm1, DMnd, &a[0], comm); - for (i = 0; i < DMnd; i++) + VectorDotProduct_complex(V_j, V_jm1, DMndspe, &a[0], comm); + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm_complex(V_j, DMnd, &b[0], comm); + Vector2Norm_complex(V_j, DMndspe, &b[0], comm); } // scale V_j vscal = (b[0] == 0.0) ? 1.0 : (1.0 / b[0]); - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] *= vscal; eigmin_pre = *eigmin = 0.0; @@ -1585,27 +1502,27 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, // V_{j+1} = H * V_j Hamiltonian_vectors_mult_kpt( pSPARC, DMnd, DMVertices, Veff_loc, Atom_Influence_nloc, - nlocProj, 1, 0.0, V_j, V_jp1, spn_i, kpt, comm + nlocProj, 1, 0.0, V_j, DMndspe, V_jp1, DMndspe, spn_i, kpt, comm ); // a[j+1] = - VectorDotProduct_complex(V_j, V_jp1, DMnd, &a[j+1], comm); + VectorDotProduct_complex(V_j, V_jp1, DMndspe, &a[j+1], comm); - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { // V_{j+1} = V_{j+1} - a[j+1] * V_j - b[j] * V_{j-1} V_jp1[i] -= (a[j+1] * V_j[i] + b[j] * V_jm1[i]); // update V_{j-1}, i.e., V_{j-1} := V_j V_jm1[i] = V_j[i]; } - Vector2Norm_complex(V_jp1, DMnd, &b[j+1], comm); + Vector2Norm_complex(V_jp1, DMndspe, &b[j+1], comm); if (!b[j+1]) { break; } vscal = 1.0 / b[j+1]; // update V_j := V_{j+1} / ||V_{j+1}|| - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] = V_jp1[i] * vscal; // solve for eigenvalues of the (j+2) x (j+2) tridiagonal matrix T = tridiag(b,a,b) @@ -1613,7 +1530,7 @@ void Lanczos_kpt(const SPARC_OBJ *pSPARC, int *DMVertices, double *Veff_loc, d[i] = a[i]; e[i] = b[i]; } - + if (!LAPACKE_dsterf(j+2, d, e)) { *eigmin = d[0]; *eigmax = d[j+1]; @@ -1708,15 +1625,15 @@ void Lanczos_laplacian_kpt( double vscal, err_eigmin, err_eigmax, eigmin_pre, eigmax_pre; double _Complex *V_j, *V_jm1, *V_jp1; double *a, *b, *d, *e; - int i, j, DMnd; + int i, j, DMnd, DMndspe; DMnd = (1 - DMVertices[0] + DMVertices[1]) * (1 - DMVertices[2] + DMVertices[3]) * (1 - DMVertices[4] + DMVertices[5]); - DMnd *= pSPARC->Nspinor; + DMndspe = DMnd * pSPARC->Nspinor_eig; - V_j = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); - V_jm1 = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); - V_jp1 = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); + V_j = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); + V_jm1 = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); + V_jp1 = (double _Complex *)malloc( DMndspe * sizeof(double _Complex)); a = (double*)malloc( (MAXIT+1) * sizeof(double)); b = (double*)malloc( (MAXIT+1) * sizeof(double)); d = (double*)malloc( (MAXIT+1) * sizeof(double)); @@ -1731,7 +1648,7 @@ void Lanczos_laplacian_kpt( //srand(rank+1+(int)MPI_Wtime()); #endif double rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { //V_jm1[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; //TODO: [1,...,1] might be a better guess for it's closer to the eigvec for Lap // with zero (or ~= zero) eigval, and since min eig is harder to converge @@ -1740,46 +1657,46 @@ void Lanczos_laplacian_kpt( V_jm1[i] = x0[i]; } - Vector2Norm_complex(V_jm1, DMnd, &vscal, comm); // find norm of V_jm1 + Vector2Norm_complex(V_jm1, DMndspe, &vscal, comm); // find norm of V_jm1 vscal = 1.0 / vscal; // scale the random guess vector s.t. V_jm1 has unit 2-norm - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_jm1[i] *= vscal; // calculate V_j = H * V_jm1 t1 = MPI_Wtime(); - Lap_vec_mult_kpt(pSPARC, DMnd, DMVertices, 1, 0.0, V_jm1, V_j, kpt, comm); + Lap_vec_mult_kpt(pSPARC, DMnd, DMVertices, 1, 0.0, V_jm1, DMndspe, V_j, DMndspe, kpt, comm); t2 = MPI_Wtime(); #ifdef DEBUG if(!rank && spn_i == 0 && kpt == 0) printf("rank = %2d, One H*x took %.3f ms\n", rank, (t2-t1)*1e3); #endif // find dot product of V_jm1 and V_j, and store the value in a[0] - VectorDotProduct_complex(V_jm1, V_j, DMnd, &a[0], comm); + VectorDotProduct_complex(V_jm1, V_j, DMndspe, &a[0], comm); // orthogonalize V_jm1 and V_j - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm_complex(V_j, DMnd, &b[0], comm); + Vector2Norm_complex(V_j, DMndspe, &b[0], comm); if (!b[0]) { // if ||V_j|| = 0, pick an arbitrary vector with unit norm that's orthogonal to V_jm1 rand_min = -1.0, rand_max = 1.0; - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { V_j[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; } // orthogonalize V_j and V_jm1 - VectorDotProduct_complex(V_j, V_jm1, DMnd, &a[0], comm); - for (i = 0; i < DMnd; i++) + VectorDotProduct_complex(V_j, V_jm1, DMndspe, &a[0], comm); + for (i = 0; i < DMndspe; i++) V_j[i] -= a[0] * V_jm1[i]; // find norm of V_j - Vector2Norm_complex(V_j, DMnd, &b[0], comm); + Vector2Norm_complex(V_j, DMndspe, &b[0], comm); } // scale V_j vscal = (b[0] == 0.0) ? 1.0 : (1.0 / b[0]); - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] *= vscal; eigmin_pre = *eigmin = 0.0; @@ -1790,26 +1707,26 @@ void Lanczos_laplacian_kpt( while ((err_eigmin > TOL_min || err_eigmax > TOL_max) && j < MAXIT) { //t1 = MPI_Wtime(); // V_{j+1} = H * V_j - Lap_vec_mult_kpt(pSPARC, DMnd, DMVertices, 1, 0.0, V_j, V_jp1, kpt, comm); + Lap_vec_mult_kpt(pSPARC, DMnd, DMVertices, 1, 0.0, V_j, DMndspe, V_jp1, DMndspe, kpt, comm); // a[j+1] = - VectorDotProduct_complex(V_j, V_jp1, DMnd, &a[j+1], comm); + VectorDotProduct_complex(V_j, V_jp1, DMndspe, &a[j+1], comm); - for (i = 0; i < DMnd; i++) { + for (i = 0; i < DMndspe; i++) { // V_{j+1} = V_{j+1} - a[j+1] * V_j - b[j] * V_{j-1} V_jp1[i] -= (a[j+1] * V_j[i] + b[j] * V_jm1[i]); // update V_{j-1}, i.e., V_{j-1} := V_j V_jm1[i] = V_j[i]; } - Vector2Norm_complex(V_jp1, DMnd, &b[j+1], comm); + Vector2Norm_complex(V_jp1, DMndspe, &b[j+1], comm); if (!b[j+1]) { break; } vscal = 1.0 / b[j+1]; // update V_j := V_{j+1} / ||V_{j+1}|| - for (i = 0; i < DMnd; i++) + for (i = 0; i < DMndspe; i++) V_j[i] = V_jp1[i] * vscal; // solve for eigenvalues of the (j+2) x (j+2) tridiagonal matrix T = tridiag(b,a,b) diff --git a/src/electronDensity.c b/src/electronDensity.c index 2350961a..db4facc8 100644 --- a/src/electronDensity.c +++ b/src/electronDensity.c @@ -23,13 +23,15 @@ #include "isddft.h" - /* @ brief: Main function responsible to find electron density */ void Calculate_elecDens(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error){ - int i; - double *rho = (double *) calloc(pSPARC->Nd_d_dmcomm * (2*pSPARC->Nspin-1), sizeof(double)); + int i, DMnd; + DMnd = pSPARC->Nd_d_dmcomm; + double *rho = (double *) calloc(DMnd * (2*pSPARC->Nspinor-1), sizeof(double)); + double *mag = (double *) calloc(DMnd * pSPARC->Nmag, sizeof(double)); + #ifdef DEBUG double t1 = MPI_Wtime(); #endif @@ -37,127 +39,78 @@ void Calculate_elecDens(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error) // Currently only involves Chebyshev filtering eigensolver if (pSPARC->isGammaPoint){ eigSolve_CheFSI(rank, pSPARC, SCFcount, error); - if(pSPARC->spin_typ == 0) - CalculateDensity_psi(pSPARC, rho); - else - CalculateDensity_psi_spin(pSPARC, rho); - } - else{ + } else { eigSolve_CheFSI_kpt(rank, pSPARC, SCFcount, error); - if(pSPARC->spin_typ == 0) - CalculateDensity_psi_kpt(pSPARC, rho); - else - CalculateDensity_psi_kpt_spin(pSPARC, rho); } -#ifdef DEBUG - double t2 = MPI_Wtime(); - if(!rank) printf("rank = %d, Calculating density took %.3f ms\n",rank,(t2-t1)*1e3); - if(!rank) printf("rank = %d, starting to transfer density...\n",rank); -#endif - - // transfer density from psi-domain to phi-domain -#ifdef DEBUG - t1 = MPI_Wtime(); -#endif - for (i = 0; i < 2*pSPARC->Nspin-1; i++) - TransferDensity(pSPARC, rho + i*pSPARC->Nd_d_dmcomm, pSPARC->electronDens + i*pSPARC->Nd_d); -#ifdef DEBUG - t2 = MPI_Wtime(); - if(!rank) printf("rank = %d, Transfering density took %.3f ms\n", rank, (t2 - t1) * 1e3); -#endif - - free(rho); -} + CalculateDensity_psi(pSPARC, rho + (pSPARC->Nspinor-1)*DMnd); + if (pSPARC->Nspinor > 1) { + // calculate total electron density + for (i = 0; i < DMnd; i++) { + rho[i] = rho[DMnd+i] + rho[2*DMnd+i]; + } + } -/** - * @brief Calculate electron density with given states in psi-domain. - * - * Note that here rho is distributed in psi-domain, which needs - * to be transmitted to phi-domain for solving the poisson - * equation. - */ -void CalculateDensity_psi(SPARC_OBJ *pSPARC, double *rho) -{ - if (pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int i, n, Nd, count, nstart, nend; - double g_nk; - // Ns = pSPARC->Nstates; - Nd = pSPARC->Nd_d_dmcomm; - nstart = pSPARC->band_start_indx; - nend = pSPARC->band_end_indx; + if (pSPARC->spin_typ == 1) { + Calculate_Magz(pSPARC, DMnd, mag, rho+DMnd, rho+2*DMnd); // magz + } - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); + if (pSPARC->spin_typ == 2) { + // magx, magy + Calculate_Magx_Magy_psi(pSPARC, mag+DMnd); + // magz + Calculate_Magz(pSPARC, DMnd, mag+3*DMnd, rho+DMnd, rho+2*DMnd); + // magnorm + Calculate_Magnorm(pSPARC, DMnd, mag+DMnd, mag+2*DMnd, mag+3*DMnd, mag); + // update rhod11 rhod22 + Calculate_diagonal_Density(pSPARC, DMnd, mag, rho, rho+DMnd, rho+2*DMnd); + } #ifdef DEBUG - double t1, t2; - t1 = MPI_Wtime(); + double t2 = MPI_Wtime(); + if(!rank) printf("rank = %d, Calculating density and magnetization took %.3f ms\n",rank,(t2-t1)*1e3); + if(!rank) printf("rank = %d, starting to transfer density and magnetization ...\n",rank); #endif - // calculate rho based on local bands - count = 0; - for (n = nstart; n <= nend; n++) { - // g_nk = 2.0 * smearing_FermiDirac(pSPARC->Beta,pSPARC->lambda[n],pSPARC->Efermi); - g_nk = 2.0 * pSPARC->occ[n]; - for (i = 0; i < Nd; i++, count++) { - rho[i] += g_nk * pSPARC->Xorb[count] * pSPARC->Xorb[count]; - } - } - + // transfer density from psi-domain to phi-domain #ifdef DEBUG - t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: sum over local bands took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif - - // sum over all band groups - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, rho, pSPARC->Nd_d_dmcomm, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } + for (i = 0; i < pSPARC->Nspdentd; i++) + TransferDensity(pSPARC, rho + i*DMnd, pSPARC->electronDens + i*pSPARC->Nd_d); + + for (i = 0; i < pSPARC->Nmag; i++) + TransferDensity(pSPARC, mag + i*DMnd, pSPARC->mag + i*pSPARC->Nd_d); #ifdef DEBUG t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: reduce over all band groups took %.3f ms\n", rank, (t2-t1)*1e3); - t1 = MPI_Wtime(); + if(!rank) printf("rank = %d, Transfering density and magnetization took %.3f ms\n", rank, (t2 - t1) * 1e3); #endif - if (!pSPARC->CyclixFlag) { - double vscal = 1.0 / pSPARC->dV; - // scale electron density by 1/dV - // TODO: this can be done in phi-domain over more processes! - // Perhaps right after transfer to phi-domain is complete. - for (i = 0; i < pSPARC->Nd_d_dmcomm; i++) { - rho[i] *= vscal; - } - - #ifdef DEBUG - t2 = MPI_Wtime(); - if (!rank) printf("rank = %d, --- Scale rho: scale by 1/dV took %.3f ms\n", rank, (t2-t1)*1e3); - #endif - } + free(rho); + free(mag); } /** - * @brief Calculate electron density with given states in psi-domain with spin on. + * @brief Calculate electron density with given states in psi-domain. * * Note that here rho is distributed in psi-domain, which needs * to be transmitted to phi-domain for solving the poisson * equation. */ -void CalculateDensity_psi_spin(SPARC_OBJ *pSPARC, double *rho) +void CalculateDensity_psi(SPARC_OBJ *pSPARC, double *rho) { - if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int i, n, Ns, Nd, count, nstart, nend, spn_i, sg; + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + + int i, n, k, Ns, count, nstart, nend, spinor, DMnd; double g_nk; Ns = pSPARC->Nstates; - Nd = pSPARC->Nd_d_dmcomm; nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; + DMnd = pSPARC->Nd_d_dmcomm; + int Nspinor = pSPARC->Nspinor; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -169,13 +122,27 @@ void CalculateDensity_psi_spin(SPARC_OBJ *pSPARC, double *rho) // calculate rho based on local bands count = 0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = spn_i + pSPARC->spin_start_indx; + for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { for (n = nstart; n <= nend; n++) { - // g_nk = 2.0 * smearing_FermiDirac(pSPARC->Beta,pSPARC->lambda[n],pSPARC->Efermi); - g_nk = pSPARC->occ[n+spn_i*Ns]; - for (i = 0; i < Nd; i++, count++) { - rho[(sg+1)*Nd + i] += g_nk * pSPARC->Xorb[count] * pSPARC->Xorb[count]; + double woccfac = pSPARC->occfac * (pSPARC->kptWts_loc[k] / pSPARC->Nkpts); + for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + int spinor_g = spinor + pSPARC->spinor_start_indx; + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor*Ns*pSPARC->Nkpts_kptcomm; + g_nk = woccfac * occ[n]; + + if (pSPARC->isGammaPoint) { + for (i = 0; i < DMnd; i++) { + rho[i+spinor_g*DMnd] += g_nk * pSPARC->Xorb[count] * pSPARC->Xorb[count]; + count++; + } + } else { + for (i = 0; i < DMnd; i++) { + rho[i+spinor_g*DMnd] += g_nk * (creal(pSPARC->Xorb_kpt[count]) * creal(pSPARC->Xorb_kpt[count]) + + cimag(pSPARC->Xorb_kpt[count]) * cimag(pSPARC->Xorb_kpt[count])); + count++; + } + } } } } @@ -185,10 +152,10 @@ void CalculateDensity_psi_spin(SPARC_OBJ *pSPARC, double *rho) if (rank == 0) printf("rank = %d, --- Calculate rho: sum over local bands took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif - - // sum over spin comm - if(pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, rho, 3*pSPARC->Nd_d_dmcomm, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + + // sum over spin comm group + if(pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, rho, Nspinor*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } #ifdef DEBUG @@ -197,89 +164,9 @@ void CalculateDensity_psi_spin(SPARC_OBJ *pSPARC, double *rho) t1 = MPI_Wtime(); #endif - // sum over all band groups - if (pSPARC->npband > 1 && pSPARC->spincomm_index == 0) { - MPI_Allreduce(MPI_IN_PLACE, rho, 3*pSPARC->Nd_d_dmcomm, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } // TODO: can be made only 2*Nd - -#ifdef DEBUG - t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: reduce over all band groups took %.3f ms\n", rank, (t2-t1)*1e3); - t1 = MPI_Wtime(); -#endif - - if (!pSPARC->CyclixFlag) { - double vscal = 1.0 / pSPARC->dV; - // scale electron density by 1/dV - // TODO: this can be done in phi-domain over more processes! - // Perhaps right after transfer to phi-domain is complete. - for (i = 0; i < 2*Nd; i++) { - rho[Nd+i] *= vscal; - } - - #ifdef DEBUG - t2 = MPI_Wtime(); - if (!rank) printf("rank = %d, --- Scale rho: scale by 1/dV took %.3f ms\n", rank, (t2-t1)*1e3); - t1 = MPI_Wtime(); - #endif - } - - for (i = 0; i < Nd; i++) { - rho[i] = rho[Nd+i] + rho[2*Nd+i]; - } - -#ifdef DEBUG - t2 = MPI_Wtime(); - if (!rank) printf("rank = %d, --- Calculate rho: forming total rho took %.3f ms\n", rank, (t2-t1)*1e3); -#endif -} - - - -void CalculateDensity_psi_kpt(SPARC_OBJ *pSPARC, double *rho) -{ - if (pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int i, n, k, Ns, count, nstart, nend, spinor; - double g_nk, occfac; - Ns = pSPARC->Nstates; - nstart = pSPARC->band_start_indx; - nend = pSPARC->band_end_indx; - occfac = 2.0/pSPARC->Nspinor; - - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - -#ifdef DEBUG - double t1, t2; - t1 = MPI_Wtime(); -#endif - - // calculate rho based on local bands - count = 0; - - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { - for (n = nstart; n <= nend; n++) { - g_nk = occfac * (pSPARC->kptWts_loc[k] / pSPARC->Nkpts) * pSPARC->occ[k*Ns+n]; - for (spinor = 0; spinor < pSPARC->Nspinor; spinor ++) { - for (i = 0; i < pSPARC->Nd_d_dmcomm; i++) { - rho[i] += g_nk * (pow(creal(pSPARC->Xorb_kpt[count]), 2.0) - + pow(cimag(pSPARC->Xorb_kpt[count]), 2.0)); - count++; - } - } - } - } - -#ifdef DEBUG - t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: sum over local bands took %.3f ms\n", rank, (t2-t1)*1e3); - t1 = MPI_Wtime(); -#endif - // sum over all k-point groups if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, rho, pSPARC->Nd_d_dmcomm, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, rho, Nspinor*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); } #ifdef DEBUG @@ -288,9 +175,9 @@ void CalculateDensity_psi_kpt(SPARC_OBJ *pSPARC, double *rho) t1 = MPI_Wtime(); #endif - // sum over all band groups (only in the first k point group) - if (pSPARC->npband > 1 && pSPARC->kptcomm_index == 0) { - MPI_Allreduce(MPI_IN_PLACE, rho, pSPARC->Nd_d_dmcomm, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + // sum over all band groups + if (pSPARC->npband) { + MPI_Allreduce(MPI_IN_PLACE, rho, Nspinor*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } #ifdef DEBUG @@ -301,11 +188,9 @@ void CalculateDensity_psi_kpt(SPARC_OBJ *pSPARC, double *rho) if (!pSPARC->CyclixFlag) { double vscal = 1.0 / pSPARC->dV; - // scale electron density by 1/dV - // TODO: this can be done in phi-domain over more processes! - // Perhaps right after transfer to phi-domain is complete. - for (i = 0; i < pSPARC->Nd_d_dmcomm; i++) { - rho[i] *= vscal; + // scale electron density by 1/dV + for (i = 0; i < Nspinor*DMnd; i++) { + rho[i] *= vscal; } #ifdef DEBUG @@ -317,18 +202,20 @@ void CalculateDensity_psi_kpt(SPARC_OBJ *pSPARC, double *rho) - -void CalculateDensity_psi_kpt_spin(SPARC_OBJ *pSPARC, double *rho) +/** + * @brief Calculate off-diagonal electron density with given states in psi-domain. + * + */ +void Calculate_Magx_Magy_psi(SPARC_OBJ *pSPARC, double *mag) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int i, n, k, Ns, Nd, Nk, count, nstart, nend, sg, spn_i; - double g_nk; + + int i, n, k, Ns, count, nstart, nend, DMnd; Ns = pSPARC->Nstates; - Nd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; + DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -336,84 +223,102 @@ void CalculateDensity_psi_kpt_spin(SPARC_OBJ *pSPARC, double *rho) #ifdef DEBUG double t1, t2; t1 = MPI_Wtime(); -#endif +#endif // calculate rho based on local bands count = 0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = spn_i + pSPARC->spin_start_indx; - for (k = 0; k < Nk; k++) { - for (n = nstart; n <= nend; n++) { - g_nk = (pSPARC->kptWts_loc[k] / pSPARC->Nkpts) * pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - for (i = 0; i < pSPARC->Nd_d_dmcomm; i++, count++) { - rho[i+(sg+1)*Nd] += g_nk * (pow(creal(pSPARC->Xorb_kpt[count]), 2.0) + pow(cimag(pSPARC->Xorb_kpt[count]), 2.0)); - } + for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { + for (n = nstart; n <= nend; n++) { + double woccfac = pSPARC->occfac * (pSPARC->kptWts_loc[k] / pSPARC->Nkpts); + double g_nk = woccfac * pSPARC->occ[n + k*Ns]; + for (i = 0; i < DMnd; i++) { + double _Complex rho_odd = pSPARC->Xorb_kpt[count] * conj(pSPARC->Xorb_kpt[count+DMnd]); + mag[i] += 2 * g_nk * creal(rho_odd); // magx + mag[i+DMnd] -= 2 * g_nk * cimag(rho_odd); // magy + count ++; } + count += DMnd; } } #ifdef DEBUG t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: sum over local bands took %.3f ms\n", rank, (t2-t1)*1e3); + if (rank == 0) printf("rank = %d, --- Calculate magx, magy: sum over local bands took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif - + // sum over spin comm group if(pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, rho, 3*Nd, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, mag, 2*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } #ifdef DEBUG t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: reduce over all spin_comm took %.3f ms\n", rank, (t2-t1)*1e3); + if (rank == 0) printf("rank = %d, --- Calculate magx, magy: reduce over all spin_comm took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif // sum over all k-point groups - if (pSPARC->spincomm_index == 0 && pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, rho, 3*Nd, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + if (pSPARC->npkpt > 1) { + MPI_Allreduce(MPI_IN_PLACE, mag, 2*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); } #ifdef DEBUG t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: reduce over all kpoint groups took %.3f ms\n", rank, (t2-t1)*1e3); + if (rank == 0) printf("rank = %d, --- Calculate magx, magy: reduce over all kpoint groups took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif - // sum over all band groups (only in the first k point group) - if (pSPARC->npband > 1 && pSPARC->spincomm_index == 0 && pSPARC->kptcomm_index == 0) { - MPI_Allreduce(MPI_IN_PLACE, rho, 3*Nd, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + // sum over all band groups + if (pSPARC->npband) { + MPI_Allreduce(MPI_IN_PLACE, mag, 2*DMnd, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } #ifdef DEBUG t2 = MPI_Wtime(); - if (rank == 0) printf("rank = %d, --- Calculate rho: reduce over all band groups took %.3f ms\n", rank, (t2-t1)*1e3); + if (rank == 0) printf("rank = %d, --- Calculate magx, magy: reduce over all band groups took %.3f ms\n", rank, (t2-t1)*1e3); t1 = MPI_Wtime(); #endif if (!pSPARC->CyclixFlag) { double vscal = 1.0 / pSPARC->dV; - // scale electron density by 1/dV - // TODO: this can be done in phi-domain over more processes! - // Perhaps right after transfer to phi-domain is complete. - for (i = 0; i < 2*Nd; i++) { - rho[Nd+i] *= vscal; + // scale mag by 1/dV + for (i = 0; i < 2*DMnd; i++) { + mag[i] *= vscal; } #ifdef DEBUG t2 = MPI_Wtime(); - if (!rank) printf("rank = %d, --- Scale rho: scale by 1/dV took %.3f ms\n", rank, (t2-t1)*1e3); - t1 = MPI_Wtime(); + if (!rank) printf("rank = %d, --- Scale mag: scale by 1/dV took %.3f ms\n", rank, (t2-t1)*1e3); #endif } +} - for (i = 0; i < Nd; i++) { - rho[i] = rho[Nd+i] + rho[2*Nd+i]; +/* +@ brief: calculate magz +*/ +void Calculate_Magz(SPARC_OBJ *pSPARC, int DMnd, double *magz, double *rhoup, double *rhodw) +{ + for (int i = 0; i < DMnd; i++) { + magz[i] = rhoup[i] - rhodw[i]; } +} -#ifdef DEBUG - t2 = MPI_Wtime(); - if (!rank) printf("rank = %d, --- Calculate rho: forming total rho took %.3f ms\n", rank, (t2-t1)*1e3); -#endif +/* +@ brief: calculate norm of magnetization +*/ +void Calculate_Magnorm(SPARC_OBJ *pSPARC, int DMnd, double *magx, double *magy, double *magz, double *magnorm) +{ + for (int i = 0; i < DMnd; i++) { + magnorm[i] = sqrt(magx[i]*magx[i] + magy[i]*magy[i] + magz[i]*magz[i]); + } } + +void Calculate_diagonal_Density(SPARC_OBJ *pSPARC, int DMnd, double *magnorm, double *rho_tot, double *rho11, double *rho22) +{ + for (int i = 0; i < DMnd; i++) { + rho11[i] = 0.5*(rho_tot[i] + magnorm[i]); + rho22[i] = 0.5*(rho_tot[i] - magnorm[i]); + } +} \ No newline at end of file diff --git a/src/electronicGroundState.c b/src/electronicGroundState.c index e2daac12..89d994e8 100644 --- a/src/electronicGroundState.c +++ b/src/electronicGroundState.c @@ -27,7 +27,7 @@ #include "electronDensity.h" #include "eigenSolver.h" #include "eigenSolverKpt.h" -#include "mixing.h" // AndersonExtrapolation +#include "mixing.h" #include "occupation.h" #include "energy.h" #include "tools.h" @@ -57,7 +57,7 @@ #define max(x,y) ((x)>(y)?(x):(y)) #define min(x,y) ((x)<(y)?(x):(y)) - +#define TEMP_TOL 1e-12 /** * @brief Calculate the ground state energy and forces for fixed atom positions. @@ -97,8 +97,8 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { // initialize the history variables of Anderson mixing if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { - memset(pSPARC->mixing_hist_Xk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspin * pSPARC->MixingHistory); - memset(pSPARC->mixing_hist_Fk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspin * pSPARC->MixingHistory); + memset(pSPARC->mixing_hist_Xk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); + memset(pSPARC->mixing_hist_Fk, 0, sizeof(double)* pSPARC->Nd_d * pSPARC->Nspden * pSPARC->MixingHistory); } Calculate_EGS_elecDensEnergy(pSPARC); @@ -146,6 +146,9 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { Calculate_EGS_Forces(pSPARC); t2 = MPI_Wtime(); + // calculate atom magnetization + if (pSPARC->spin_typ) CalculateAtomMag(pSPARC); + // write forces into .static file if required if (rank == 0 && pSPARC->Verbosity && pSPARC->PrintForceFlag == 1 && pSPARC->MDFlag == 0 && pSPARC->RelaxFlag == 0) { static_fp = fopen(pSPARC->StaticFilename,"a"); @@ -158,6 +161,19 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { fprintf(static_fp,"%18.10E %18.10E %18.10E\n", pSPARC->forces[3*i],pSPARC->forces[3*i+1],pSPARC->forces[3*i+2]); } + if (pSPARC->spin_typ == 1) { + fprintf(static_fp, "Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton)\n"); + for (i = 0; i < pSPARC->n_atom; i++) { + fprintf(static_fp,"%18.10E\n", pSPARC->AtomMag[i]); + } + } + if (pSPARC->spin_typ == 2) { + fprintf(static_fp, "Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton)\n"); + for (i = 0; i < pSPARC->n_atom; i++) { + fprintf(static_fp,"%18.10E %18.10E %18.10E\n", + pSPARC->AtomMag[3*i],pSPARC->AtomMag[3*i+1],pSPARC->AtomMag[3*i+2]); + } + } fclose(static_fp); } @@ -499,8 +515,12 @@ void scf(SPARC_OBJ *pSPARC) if(pSPARC->spin_typ == 0) fprintf(output_fp,"===================================================================\n"); - else + else if(pSPARC->spin_typ == 1) fprintf(output_fp,"========================================================================================\n"); + else + fprintf(output_fp,"======================================================================================================================\n"); + + if(pSPARC->MDFlag == 1) fprintf(output_fp," Self Consistent Field (SCF#%d) \n", pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); @@ -512,12 +532,18 @@ void scf(SPARC_OBJ *pSPARC) if(pSPARC->spin_typ == 0) fprintf(output_fp,"===================================================================\n"); - else + else if(pSPARC->spin_typ == 1) fprintf(output_fp,"========================================================================================\n"); + else + fprintf(output_fp,"======================================================================================================================\n"); + if(pSPARC->spin_typ == 0) fprintf(output_fp,"Iteration Free Energy (Ha/atom) SCF Error Timing (sec)\n"); - else + else if(pSPARC->spin_typ == 1) fprintf(output_fp,"Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec)\n"); + else + fprintf(output_fp,"Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec)\n"); + fclose(output_fp); } @@ -526,7 +552,6 @@ void scf(SPARC_OBJ *pSPARC) #endif int DMnd = pSPARC->Nd_d; - int NspinDMnd = pSPARC->Nspin * DMnd; int i; // solve the poisson equation for electrostatic potential, "phi" Calculate_elecstPotential(pSPARC); @@ -545,25 +570,16 @@ void scf(SPARC_OBJ *pSPARC) // calculate Veff_loc_dmcomm_phi = phi + Vxc in "phi-domain" Calculate_Veff_loc_dmcomm_phi(pSPARC); - double veff_mean; - veff_mean = 0.0; - // for potential mixing with PBC, calculate mean(veff) - if (pSPARC->MixingVariable == 1) { // potential mixing - if (pSPARC->BC == 2 || pSPARC->BC == 0) { - VectorSum(pSPARC->Veff_loc_dmcomm_phi, NspinDMnd, &veff_mean, pSPARC->dmcomm_phi); - veff_mean /= ((double) (pSPARC->Nd * pSPARC->Nspin)); - } - } - pSPARC->veff_mean = veff_mean; - + // initialize mixing_hist_xk (and mixing_hist_xkm1) - Update_mixing_hist_xk(pSPARC, veff_mean); + Update_mixing_hist_xk(pSPARC); if (pSPARC->SQFlag == 1) { - TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->pSQ->Veff_loc_SQ); + for (i = 0; i < pSPARC->Nspden; i++) + TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->pSQ->Veff_loc_SQ + i*pSPARC->Nd_d_dmcomm); } else { // transfer Veff_loc from "phi-domain" to "psi-domain" - for (i = 0; i < pSPARC->Nspin; i++) + for (i = 0; i < pSPARC->Nspden; i++) Transfer_Veff_loc(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->Veff_loc_dmcomm + i*pSPARC->Nd_d_dmcomm); } @@ -590,9 +606,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(MPI_COMM_WORLD, &nproc); - int DMnd = pSPARC->Nd_d; - int NspinDMnd = pSPARC->Nspin * DMnd; - int sindx_rho = (pSPARC->Nspin == 2) ? DMnd : 0; + int DMnd = pSPARC->Nd_d; int i, k, SCFcount; #ifdef DEBUG @@ -601,8 +615,9 @@ void scf_loop(SPARC_OBJ *pSPARC) { int Ns = pSPARC->Nstates; #endif - double error, dEtot, dEband, veff_mean; + double error, dEtot, dEband; double t_scf_s, t_scf_e, t_cum_scf; + double Veff_mean[4]; #ifdef DEBUG double t1, t2; @@ -612,8 +627,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { t_cum_scf = 0.0; error = pSPARC->TOL_SCF + 1.0; - dEtot = dEband = pSPARC->TOL_SCF + 1.0; - veff_mean = pSPARC->veff_mean; + dEtot = dEband = pSPARC->TOL_SCF + 1.0; if (pSPARC->usefock > 1) pSPARC->MINIT_SCF = 1; // 1st SCF will perform Chebyshev filtering several times, "count" keeps track @@ -636,6 +650,16 @@ void scf_loop(SPARC_OBJ *pSPARC) { memcpy(pSPARC->rho_dmcomm_phi_in, pSPARC->electronDens , DMnd * sizeof(double)); } + // update Veff_loc_dmcomm_phi_in + if (pSPARC->MixingVariable == 1) { + double *Veff_out = (pSPARC->spin_typ == 2) ? pSPARC->Veff_dia_loc_dmcomm_phi : pSPARC->Veff_loc_dmcomm_phi; + memcpy(pSPARC->Veff_loc_dmcomm_phi_in, Veff_out, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspdend); + } + // update electronDens_in + if (pSPARC->spin_typ > 0 && pSPARC->MixingVariable == 0) { + memcpy(pSPARC->electronDens_in, pSPARC->electronDens, pSPARC->Nspdentd*DMnd * sizeof(double)); + } + // start scf timer t_scf_s = MPI_Wtime(); @@ -664,18 +688,12 @@ void scf_loop(SPARC_OBJ *pSPARC) { // An alternative way is to add a correction term to express // everything in rho_out (to correct the rho_in terms in band // struc energy). This is done once SCF is converged. Therefore - // the final reported energy is variational. - if(pSPARC->spin_typ != 0) { - double *rho_in = (double *)malloc(3 * DMnd * sizeof(double)); - for (int i = 0; i < DMnd; i++) { - rho_in[i] = pSPARC->mixing_hist_xk[i] + pSPARC->mixing_hist_xk[DMnd+i]; - rho_in[DMnd+i] = pSPARC->mixing_hist_xk[i]; - rho_in[2*DMnd+i] = pSPARC->mixing_hist_xk[DMnd+i]; - } - Calculate_Free_Energy(pSPARC, rho_in); - free(rho_in); - } else + // the final reported energy is variational. + if(pSPARC->spin_typ == 0) { Calculate_Free_Energy(pSPARC, pSPARC->mixing_hist_xk); + } else { + Calculate_Free_Energy(pSPARC, pSPARC->electronDens_in); + } dEband = fabs(dEband - pSPARC->Eband) / pSPARC->n_atom; dEtot = fabs(dEtot - pSPARC->Etot ) / pSPARC->n_atom; @@ -728,23 +746,15 @@ void scf_loop(SPARC_OBJ *pSPARC) { // Self Consistency Correction to energy when we evaluate energy based on rho_out double Escc = 0.0; - // for potential mixing, the history vector is shifted, so we need to add veff_mean back - if (pSPARC->BC == 2 || pSPARC->BC == 0) { - VectorShift(pSPARC->Veff_loc_dmcomm_phi_in, NspinDMnd, veff_mean, pSPARC->dmcomm_phi); - } - + double *Veff_out = (pSPARC->spin_typ == 2) ? pSPARC->Veff_dia_loc_dmcomm_phi : pSPARC->Veff_loc_dmcomm_phi; + int ncol = (pSPARC->spin_typ == 0) ? 1 : 2; Escc = Calculate_Escc( - pSPARC, NspinDMnd, pSPARC->Veff_loc_dmcomm_phi, - pSPARC->Veff_loc_dmcomm_phi_in, pSPARC->electronDens + sindx_rho, + pSPARC, DMnd, ncol, Veff_out, + pSPARC->Veff_loc_dmcomm_phi_in, pSPARC->electronDens + ((pSPARC->spin_typ > 0) ? DMnd : 0), pSPARC->dmcomm_phi ); pSPARC->Escc = Escc; - // remove veff_mean again - if (pSPARC->BC == 2 || pSPARC->BC == 0) { - VectorShift(pSPARC->Veff_loc_dmcomm_phi_in, NspinDMnd, -veff_mean, pSPARC->dmcomm_phi); - } - #ifdef DEBUG if(!rank) printf("Escc = %.3e\n", Escc); #endif @@ -763,16 +773,6 @@ void scf_loop(SPARC_OBJ *pSPARC) { rank,(t2-t1)*1e3,pSPARC->Etot,dEtot,dEband); #endif } - - // find mean value of Veff, and shift Veff by -mean(Veff) - if (pSPARC->MixingVariable == 1 && pSPARC->BC == 2) { // potential mixing - // find mean of Veff - VectorSum(pSPARC->Veff_loc_dmcomm_phi, NspinDMnd, &veff_mean, pSPARC->dmcomm_phi); - veff_mean /= ((double) (pSPARC->Nd * pSPARC->Nspin)); - // shift Veff by -mean(Veff) before mixing and calculating scf error - VectorShift(pSPARC->Veff_loc_dmcomm_phi, NspinDMnd, -veff_mean, pSPARC->dmcomm_phi); - pSPARC->veff_mean = veff_mean; - } // scf convergence flag int scf_conv = 0; @@ -790,14 +790,16 @@ void scf_loop(SPARC_OBJ *pSPARC) { exit(EXIT_FAILURE); } - // stop the loop if SCF error is smaller than tolerance - // if (dEtot < pSPARC->TOL_SCF && dEband < pSPARC->TOL_SCF) break; - // Apply mixing and preconditioner, if required #ifdef DEBUG t1 = MPI_Wtime(); #endif + // find mean value of Veff, and shift Veff by -mean(Veff) + if (pSPARC->MixingVariable == 1) { // potential mixing + shiting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 0, -1); + } + Mixing(pSPARC, SCFcount); #ifdef DEBUG @@ -805,11 +807,11 @@ void scf_loop(SPARC_OBJ *pSPARC) { if(!rank) printf("rank = %d, Mixing (+ precond) took %.3f ms\n", rank, (t2 - t1) * 1e3); #endif - if (pSPARC->MixingVariable == 1 && pSPARC->BC == 2) { // potential mixing, add veff_mean back + if (pSPARC->MixingVariable == 1) { // potential mixing, add veff_mean back // shift the next input veff so that it's integral is // equal to that of the current output veff for periodic systems // shift Veff by +mean(Veff) - VectorShift(pSPARC->Veff_loc_dmcomm_phi, NspinDMnd, veff_mean, pSPARC->dmcomm_phi); + shiting_Veff_mean(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspden, Veff_mean, 1, 1); } else if (pSPARC->MixingVariable == 0) { // recalculate potential for density mixing // solve the poisson equation for electrostatic potential, "phi" Calculate_elecstPotential(pSPARC); @@ -818,32 +820,26 @@ void scf_loop(SPARC_OBJ *pSPARC) { Calculate_Veff_loc_dmcomm_phi(pSPARC); } + #ifdef DEBUG + t1 = MPI_Wtime(); + #endif + if (pSPARC->SQFlag == 1) { - for (i = 0; i < pSPARC->Nspin; i++) + for (i = 0; i < pSPARC->Nspden; i++) TransferVeff_phi2sq(pSPARC, pSPARC->Veff_loc_dmcomm_phi, pSPARC->pSQ->Veff_loc_SQ); } else { // transfer Veff_loc from "phi-domain" to "psi-domain" - #ifdef DEBUG - t1 = MPI_Wtime(); - #endif - - for (i = 0; i < pSPARC->Nspin; i++) + for (i = 0; i < pSPARC->Nspden; i++) Transfer_Veff_loc(pSPARC, pSPARC->Veff_loc_dmcomm_phi + i*DMnd, pSPARC->Veff_loc_dmcomm + i*pSPARC->Nd_d_dmcomm); - - #ifdef DEBUG - t2 = MPI_Wtime(); - if(!rank) - printf("rank = %d, Transfering Veff from phi-domain to psi-domain took %.3f ms\n", - rank, (t2 - t1) * 1e3); - #endif } - #ifdef DEBUG + #ifdef DEBUG + t2 = MPI_Wtime(); if(!rank) - printf("rank = %d, Transfering Veff from phi-domain to psi-domain took %.3f ms\n", - rank, (t2 - t1) * 1e3); - #endif - + printf("rank = %d, Transfering Veff from phi-domain to psi-domain took %.3f ms\n", + rank, (t2 - t1) * 1e3); + #endif + SCFcount++; t_scf_e = MPI_Wtime(); #ifdef DEBUG @@ -860,9 +856,14 @@ void scf_loop(SPARC_OBJ *pSPARC) { if(pSPARC->spin_typ == 0) fprintf(output_fp,"%-6d %18.10E %.3E %.3f\n", SCFcount, pSPARC->Etot/pSPARC->n_atom, error, t_cum_scf); - else + else if(pSPARC->spin_typ == 1) fprintf(output_fp,"%-6d %18.10E %11.4E %.3E %.3f\n", - SCFcount, pSPARC->Etot/pSPARC->n_atom, pSPARC->netM, error, t_cum_scf); + SCFcount, pSPARC->Etot/pSPARC->n_atom, pSPARC->netM[0], error, t_cum_scf); + else if(pSPARC->spin_typ == 2) + fprintf(output_fp,"%-6d %18.10E %11.4E, %11.4E, %11.4E, %11.4E %.3E %.3f\n", + SCFcount, pSPARC->Etot/pSPARC->n_atom, + pSPARC->netM[0], pSPARC->netM[1], pSPARC->netM[2], pSPARC->netM[3], error, t_cum_scf); + fclose(output_fp); t_cum_scf = 0.0; } @@ -937,7 +938,7 @@ void scf_loop(SPARC_OBJ *pSPARC) { Ns - nocc_print + i + 1, pSPARC->lambda_sorted[spn_i*Ns*Nk + k*Ns + Ns - nocc_print + i], Ns - nocc_print + i + 1, - (3.0-pSPARC->Nspin)/pSPARC->Nspinor * pSPARC->occ_sorted[spn_i*Ns*Nk + k*Ns + Ns - nocc_print + i]); + pSPARC->occfac * pSPARC->occ_sorted[spn_i*Ns*Nk + k*Ns + Ns - nocc_print + i]); } } } @@ -1000,42 +1001,31 @@ void scf_loop(SPARC_OBJ *pSPARC) { * so that their mean value is 0. */ void Evaluate_scf_error(SPARC_OBJ *pSPARC, double *scf_error, int *scf_conv) { - double error, sbuf[2], rbuf[2], temp; - int i, rank; + int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int DMnd = pSPARC->Nd_d; - int NspinDMnd = pSPARC->Nspin * DMnd; - int sindx_rho = (pSPARC->Nspin == 2) ? DMnd : 0; + int len = pSPARC->Nspdend * DMnd; + + double *var_in = NULL, *var_out = NULL; + if (pSPARC->MixingVariable == 0) { + var_in = (pSPARC->spin_typ) ? (pSPARC->electronDens_in + DMnd) : pSPARC->mixing_hist_xk; + var_out = pSPARC->electronDens + ((pSPARC->spin_typ > 0) ? DMnd : 0); + } else if (pSPARC->MixingVariable == 1) { + var_in = pSPARC->Veff_loc_dmcomm_phi_in; + var_out = (pSPARC->spin_typ == 2) ? pSPARC->Veff_dia_loc_dmcomm_phi : pSPARC->Veff_loc_dmcomm_phi; + } - error = 0.0; - sbuf[0] = sbuf[1] = 0.0; - rbuf[0] = rbuf[1] = 0.0; - - if (pSPARC->MixingVariable == 0) { // density mixing - for (i = 0; i < NspinDMnd; i++) { - temp = pSPARC->electronDens[sindx_rho + i] - pSPARC->mixing_hist_xk[i]; - sbuf[0] += pSPARC->electronDens[sindx_rho + i] * pSPARC->electronDens[sindx_rho + i]; - sbuf[1] += temp * temp; - } - } else if (pSPARC->MixingVariable == 1) { // potential mixing - for (i = 0; i < NspinDMnd; i++) { - //temp = (pSPARC->Veff_loc_dmcomm_phi[i] - veff_mean) - pSPARC->mixing_hist_xk[i]; - temp = pSPARC->Veff_loc_dmcomm_phi[i] - pSPARC->mixing_hist_xk[i]; - // TODO: should we calculate the norm of the shifted v_out? - sbuf[0] += pSPARC->Veff_loc_dmcomm_phi[i] * pSPARC->Veff_loc_dmcomm_phi[i]; - sbuf[1] += temp * temp; - } - } else { - if (!rank) { - printf("Cannot recogonize mixing variable option %d\n", pSPARC->MixingVariable); - exit(EXIT_FAILURE); - } + double sbuf[2] = {0, 0}; + for (int i = 0; i < len; i++) { + double temp = var_out[i] - var_in[i]; + sbuf[0] += var_out[i] * var_out[i]; + sbuf[1] += temp * temp; } + double error; if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { - MPI_Allreduce(sbuf, rbuf, 2, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); - error = sqrt(rbuf[1] / rbuf[0]); + MPI_Allreduce(MPI_IN_PLACE, sbuf, 2, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); + error = sqrt(sbuf[1] / sbuf[0]); } MPI_Bcast(&error, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); @@ -1101,31 +1091,18 @@ void Evaluate_QE_scf_error(SPARC_OBJ *pSPARC, double *scf_error, int *scf_conv) void Calculate_magnetization(SPARC_OBJ *pSPARC) { if(pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - - double int_rhoup = 0.0, int_rhodn = 0.0; - double spn_int[2], spn_sum[2] = {0.0,0.0}; - int DMnd = pSPARC->Nd_d, i; - - if (pSPARC->CyclixFlag) { - for (i = 0; i < DMnd; i++) { - int_rhoup += pSPARC->electronDens[DMnd+i] * (pSPARC->Intgwt_phi[i]); - int_rhodn += pSPARC->electronDens[2*DMnd+i] * (pSPARC->Intgwt_phi[i]); - } - } else { - for (i = 0; i < DMnd; i++) { - int_rhoup += pSPARC->electronDens[DMnd+i]; - int_rhodn += pSPARC->electronDens[2*DMnd+i]; + int DMnd = pSPARC->Nd_d; + for (int n = 0; n < pSPARC->Nmag; n++) { + pSPARC->netM[n] = 0; + for (int i = 0; i < DMnd; i++) { + if (pSPARC->CyclixFlag) + pSPARC->netM[n] += pSPARC->mag[i+n*DMnd] * pSPARC->Intgwt_phi[i]; + else + pSPARC->netM[n] += pSPARC->mag[i+n*DMnd] * pSPARC->dV; } - int_rhoup *= pSPARC->dV; - int_rhodn *= pSPARC->dV; } - spn_int[0] = int_rhoup; spn_int[1] = int_rhodn; - MPI_Allreduce(spn_int, spn_sum, 2, MPI_DOUBLE, - MPI_SUM, pSPARC->dmcomm_phi); - pSPARC->Nelectron_up = spn_sum[0]; - pSPARC->Nelectron_dn = spn_sum[1]; - pSPARC->netM = spn_sum[0] - spn_sum[1]; + MPI_Allreduce(MPI_IN_PLACE, pSPARC->netM, pSPARC->Nmag, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); } /** @@ -1134,11 +1111,29 @@ void Calculate_magnetization(SPARC_OBJ *pSPARC) void Calculate_Veff_loc_dmcomm_phi(SPARC_OBJ *pSPARC) { if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - unsigned i, spn_i, sindx; - for (spn_i = 0; spn_i < pSPARC->Nspin; spn_i++) { - sindx = spn_i * pSPARC->Nd_d; - for (i = 0; i < pSPARC->Nd_d; i++) { - pSPARC->Veff_loc_dmcomm_phi[sindx + i] = pSPARC->XCPotential[sindx + i] + pSPARC->elecstPotential[i]; + int DMnd = pSPARC->Nd_d; + + if (pSPARC->spin_typ == 2) { + for (int i = 0; i < DMnd; i++) { + // complete 4 terms + pSPARC->Veff_loc_dmcomm_phi[i] = pSPARC->XCPotential_nc[i] + pSPARC->elecstPotential[i]; + pSPARC->Veff_loc_dmcomm_phi[i+DMnd] = pSPARC->XCPotential_nc[i+DMnd] + pSPARC->elecstPotential[i]; + pSPARC->Veff_loc_dmcomm_phi[i+2*DMnd] = pSPARC->XCPotential_nc[i+2*DMnd]; + pSPARC->Veff_loc_dmcomm_phi[i+3*DMnd] = pSPARC->XCPotential_nc[i+3*DMnd]; + + // diagonal 2 terms + if (pSPARC->MixingVariable == 1) { + pSPARC->Veff_dia_loc_dmcomm_phi[i] = pSPARC->XCPotential[i] + pSPARC->elecstPotential[i]; + pSPARC->Veff_dia_loc_dmcomm_phi[i+DMnd] = pSPARC->XCPotential[i+DMnd] + pSPARC->elecstPotential[i]; + } + } + } else { + assert(pSPARC->Nspdend == 1 || pSPARC->Nspdend == 2); + for (int n = 0; n < pSPARC->Nspdend; n++) { + int shift = n * DMnd; + for (int i = 0; i < DMnd; i++) { + pSPARC->Veff_loc_dmcomm_phi[shift + i] = pSPARC->XCPotential[shift + i] + pSPARC->elecstPotential[i]; + } } } } @@ -1149,39 +1144,57 @@ void Calculate_Veff_loc_dmcomm_phi(SPARC_OBJ *pSPARC) * @brief Update mixing_hist_xk. */ // TODO: check if this function is necessary! -void Update_mixing_hist_xk(SPARC_OBJ *pSPARC, double veff_mean) +void Update_mixing_hist_xk(SPARC_OBJ *pSPARC) +{ + if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; + double Veff_mean[4]; + if (pSPARC->MixingVariable == 0) { + memcpy(pSPARC->mixing_hist_xkm1, pSPARC->electronDens, sizeof(double)*pSPARC->Nd_d); + if (pSPARC->spin_typ > 0) { + int ncol = (pSPARC->spin_typ == 2 ? 3 : 1); + memcpy(pSPARC->mixing_hist_xkm1+pSPARC->Nd_d, pSPARC->mag + (pSPARC->spin_typ == 2) * pSPARC->Nd_d, sizeof(double)*pSPARC->Nd_d*ncol); + } + } else { + memcpy(pSPARC->mixing_hist_xkm1, pSPARC->Veff_loc_dmcomm_phi, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); + shiting_Veff_mean(pSPARC, pSPARC->mixing_hist_xkm1, pSPARC->Nspden, Veff_mean, 0, -1); + memcpy(pSPARC->mixing_hist_xk, pSPARC->mixing_hist_xkm1, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); + } + memcpy(pSPARC->mixing_hist_xk, pSPARC->mixing_hist_xkm1, sizeof(double)*pSPARC->Nd_d*pSPARC->Nspden); +} + + +void shiting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir) { if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - unsigned i; - if (pSPARC->spin_typ == 0) { - if (pSPARC->MixingVariable == 0) { // density mixing - for (i = 0; i < pSPARC->Nd_d; i++) { - pSPARC->mixing_hist_xk[i] = pSPARC->mixing_hist_xkm1[i] - = pSPARC->electronDens[i]; - } - } else if (pSPARC->MixingVariable == 1) { // potential mixing - for (i = 0; i < pSPARC->Nd_d; i++) { - pSPARC->mixing_hist_xk[i] = pSPARC->mixing_hist_xkm1[i] - = pSPARC->Veff_loc_dmcomm_phi[i] - veff_mean; - } + // when option = 0, calculate Veff_mean, option = 1, don't do it + // shift by dir * Veff_mean + assert(option == 0 || option == 1); + assert(dir == 1 || dir == -1); + // user need ensure Veff_mean at least with size ncol*1 + if (pSPARC->BC != 2) { + memset(Veff_mean, 0, sizeof(double)*ncol); + return; + } + + int DMnd = pSPARC->Nd_d; + if (option == 0) { + for (int i = 0; i < ncol; i++) { + VectorSum(Veff + i*DMnd, DMnd, Veff_mean+i, pSPARC->dmcomm_phi); + Veff_mean[i] /= pSPARC->Nd; } - } else { - if (pSPARC->MixingVariable == 0) { // density mixing - for (i = 0; i < 2 * pSPARC->Nd_d; i++) { - pSPARC->mixing_hist_xk[i] = pSPARC->mixing_hist_xkm1[i] - = pSPARC->electronDens[pSPARC->Nd_d + i]; - } - } else if (pSPARC->MixingVariable == 1) { // potential mixing - for (i = 0; i < 2 * pSPARC->Nd_d; i++) { - pSPARC->mixing_hist_xk[i] = pSPARC->mixing_hist_xkm1[i] - = pSPARC->Veff_loc_dmcomm_phi[i] - veff_mean; - } + if (pSPARC->spin_typ == 1) { + Veff_mean[0] = Veff_mean[1] = (Veff_mean[0] + Veff_mean[1])/2.0; } } + + for (int i = 0; i < ncol; i++) { + VectorShift(Veff + i*DMnd, DMnd, dir * Veff_mean[i], pSPARC->dmcomm_phi); + } } + /** * @brief Transfer Veff_loc from phi-domain to psi-domain. * @@ -1213,7 +1226,7 @@ void Transfer_Veff_loc(SPARC_OBJ *pSPARC, double *Veff_phi_domain, double *Veff_ D2D(&pSPARC->d2d_dmcomm_phi, &pSPARC->d2d_dmcomm, gridsizes, pSPARC->DMVertices, Veff_phi_domain, pSPARC->DMVertices_dmcomm, Veff_psi_domain, pSPARC->dmcomm_phi, sdims, (pSPARC->spincomm_index == 0 && pSPARC->kptcomm_index == 0 && pSPARC->bandcomm_index == 0) ? pSPARC->dmcomm : MPI_COMM_NULL, - rdims, MPI_COMM_WORLD); + rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); if (rank == 0) printf("---Transfer Veff_loc: D2D took %.3f ms\n",(t2-t1)*1e3); @@ -1286,9 +1299,119 @@ void TransferDensity(SPARC_OBJ *pSPARC, double *rho_send, double *rho_recv) #endif D2D(&pSPARC->d2d_dmcomm, &pSPARC->d2d_dmcomm_phi, gridsizes, pSPARC->DMVertices_dmcomm, rho_send, pSPARC->DMVertices, rho_recv, (pSPARC->spincomm_index == 0 && pSPARC->kptcomm_index == 0 && pSPARC->bandcomm_index == 0) ? pSPARC->dmcomm : MPI_COMM_NULL, sdims, - pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD); + pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); if (rank == 0) printf("rank = %d, D2D took %.3f ms\n", rank, (t2-t1)*1e3); #endif } + + +/** + * @brief Calculate magnetization of atoms + */ +void CalculateAtomMag(SPARC_OBJ *pSPARC) +{ + if(pSPARC->dmcomm_phi == MPI_COMM_NULL) return; + int ncol = (pSPARC->spin_typ == 2) ? 3 : 1; + // reset AtomMag + memset(pSPARC->AtomMag, 0, sizeof(double) * pSPARC->n_atom * ncol); + double rc = 2.0; + int DMnd = pSPARC->Nd_d; + int DMnx = pSPARC->Nx_d; + int DMny = pSPARC->Ny_d; + + double Lx = pSPARC->range_x; + double Ly = pSPARC->range_y; + double Lz = pSPARC->range_z; + + double DMxs = pSPARC->xin + pSPARC->DMVertices[0] * pSPARC->delta_x; + double DMxe = pSPARC->xin + pSPARC->DMVertices[1] * pSPARC->delta_x; // note that this is not the actual edge, add BCx to get actual domain edge + double DMys = pSPARC->DMVertices[2] * pSPARC->delta_y; + double DMye = pSPARC->DMVertices[3] * pSPARC->delta_y; // note that this is not the actual edge, add BCx to get actual domain edge + double DMzs = pSPARC->DMVertices[4] * pSPARC->delta_z; + double DMze = pSPARC->DMVertices[5] * pSPARC->delta_z; // note that this is not the actual edge, add BCx to get actual domain edge + double dis = 0; + + for (int iatm = 0; iatm < pSPARC->n_atom; iatm++) { + double x0 = pSPARC->atom_pos[3*iatm]; + double y0 = pSPARC->atom_pos[3*iatm+1]; + double z0 = pSPARC->atom_pos[3*iatm+2]; + + int ppmin, ppmax, qqmin, qqmax, rrmin, rrmax; + ppmin = ppmax = qqmin = qqmax = rrmin = rrmax = 0; + + if (pSPARC->BCx == 0) { + ppmax = floor((rc + Lx - x0) / Lx + TEMP_TOL); + ppmin = -floor((rc + x0) / Lx + TEMP_TOL); + } + if (pSPARC->BCy == 0) { + qqmax = floor((rc + Ly - y0) / Ly + TEMP_TOL); + qqmin = -floor((rc + y0) / Ly + TEMP_TOL); + } + if (pSPARC->BCz == 0) { + rrmax = floor((rc + Lz - z0) / Lz + TEMP_TOL); + rrmin = -floor((rc + z0) / Lz + TEMP_TOL); + } + + // check how many of it's images interacts with the local distributed domain + for (int rr = rrmin; rr <= rrmax; rr++) { + double z0_i = z0 + Lz * rr; // z coord of image atom + if ((z0_i < DMzs - rc) || (z0_i >= DMze + rc)) continue; + for (int qq = qqmin; qq <= qqmax; qq++) { + double y0_i = y0 + Ly * qq; // y coord of image atom + if ((y0_i < DMys - rc) || (y0_i >= DMye + rc)) continue; + for (int pp = ppmin; pp <= ppmax; pp++) { + double x0_i = x0 + Lx * pp; // x coord of image atom + if ((x0_i < DMxs - rc) || (x0_i >= DMxe + rc)) continue; + + // find start & end nodes of the rc-region of the image atom + // This way, we try to make sure all points inside rc-region + // is strictly less that rc distance away from the image atom + double rc_xl = ceil( (x0_i - pSPARC->xin - rc)/pSPARC->delta_x); + double rc_xr = floor((x0_i - pSPARC->xin + rc)/pSPARC->delta_x); + double rc_yl = ceil( (y0_i - rc)/pSPARC->delta_y); + double rc_yr = floor((y0_i + rc)/pSPARC->delta_y); + double rc_zl = ceil( (z0_i - rc)/pSPARC->delta_z); + double rc_zr = floor((z0_i + rc)/pSPARC->delta_z); + + // find overlap of rc-region of the image and the local dist. domain + double xs = max(pSPARC->DMVertices[0], rc_xl); + double xe = min(pSPARC->DMVertices[1], rc_xr); + double ys = max(pSPARC->DMVertices[2], rc_yl); + double ye = min(pSPARC->DMVertices[3], rc_yr); + double zs = max(pSPARC->DMVertices[4], rc_zl); + double ze = min(pSPARC->DMVertices[5], rc_zr); + + for (int k = zs; k <= ze; k++) { + double z = k * pSPARC->delta_z; + for (int j = ys; j < ye; j++) { + double y = j * pSPARC->delta_y; + for (int i = xs; i < xe; i++) { + double x = pSPARC->xin + i * pSPARC->delta_x; + CalculateDistance(pSPARC, x, y, z, x0_i, y0_i, z0_i, &dis); + // check if the rc sphere of this image intersects with current domain + if (dis <= rc) { + int k_DM = k - pSPARC->DMVertices[4]; + int j_DM = j - pSPARC->DMVertices[2]; + int i_DM = i - pSPARC->DMVertices[0]; + int indx = k_DM * (DMnx * DMny) + j_DM * DMnx + i_DM; + if (pSPARC->spin_typ == 2) { + pSPARC->AtomMag[3*iatm ] += pSPARC->mag[indx + DMnd] * pSPARC->dV; // magx + pSPARC->AtomMag[3*iatm+1] += pSPARC->mag[indx + 2*DMnd] * pSPARC->dV; // magy + pSPARC->AtomMag[3*iatm+2] += pSPARC->mag[indx + 3*DMnd] * pSPARC->dV; // magz + } + if (pSPARC->spin_typ == 1) { + pSPARC->AtomMag[iatm] += pSPARC->mag[indx] * pSPARC->dV; // magz + } + } + } + } + } + } + } + } + } + + MPI_Allreduce(MPI_IN_PLACE, pSPARC->AtomMag, pSPARC->n_atom*ncol, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); +} \ No newline at end of file diff --git a/src/electrostatics.c b/src/electrostatics.c index 8cd0d4f2..301dc94e 100644 --- a/src/electrostatics.c +++ b/src/electrostatics.c @@ -11,6 +11,7 @@ #include #include +#include #include #include #include "electrostatics.h" @@ -23,6 +24,7 @@ #include "isddft.h" #include "cyclix_tools.h" #include "cyclix_lapVec.h" +#include "electronDensity.h" #include // #include @@ -658,7 +660,7 @@ void GetInfluencingAtoms(SPARC_OBJ *pSPARC) { // memories for storing atom positions, overlap domain corners, and so on, can be allocated pSPARC->Atom_Influence_local[ityp].coords = (double *)malloc(sizeof(double) * count_overlap_local * 3); pSPARC->Atom_Influence_local[ityp].atom_index = (int *)malloc(sizeof(int) * count_overlap_local); - pSPARC->Atom_Influence_local[ityp].atom_spin = (double *)malloc(sizeof(double) * count_overlap_local); + pSPARC->Atom_Influence_local[ityp].atom_spin = (double *)malloc(sizeof(double) * count_overlap_local * 3); pSPARC->Atom_Influence_local[ityp].xs = (int *)malloc(sizeof(int) * count_overlap_local); pSPARC->Atom_Influence_local[ityp].ys = (int *)malloc(sizeof(int) * count_overlap_local); pSPARC->Atom_Influence_local[ityp].zs = (int *)malloc(sizeof(int) * count_overlap_local); @@ -716,7 +718,9 @@ void GetInfluencingAtoms(SPARC_OBJ *pSPARC) { pSPARC->Atom_Influence_local[ityp].atom_index[count_overlap_local] = atmcount2-1; // record the spin on this image atom for spin polarized calculation - pSPARC->Atom_Influence_local[ityp].atom_spin[count_overlap_local] = pSPARC->atom_spin[atmcount2-1]; + pSPARC->Atom_Influence_local[ityp].atom_spin[3*count_overlap_local] = pSPARC->atom_spin[3*(atmcount2-1)]; + pSPARC->Atom_Influence_local[ityp].atom_spin[3*count_overlap_local+1] = pSPARC->atom_spin[3*(atmcount2-1)+1]; + pSPARC->Atom_Influence_local[ityp].atom_spin[3*count_overlap_local+2] = pSPARC->atom_spin[3*(atmcount2-1)+2]; // find start & end nodes of the rb-region of the image atom // This way, we try to make sure all points inside rb-region @@ -766,7 +770,7 @@ void GetInfluencingAtoms(SPARC_OBJ *pSPARC) { */ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { #define electronDens_at(s,i,j,k) electronDens_at[s+(k)*DMnx*DMny+(j)*DMnx+(i)] -#define electronDens_core(s,i,j,k) electronDens_core[s+(k)*DMnx*DMny+(j)*DMnx+(i)] +#define electronDens_core(i,j,k) electronDens_core[(k)*DMnx*DMny+(j)*DMnx+(i)] #define psdChrgDens(i,j,k) psdChrgDens[(k)*DMnx*DMny+(j)*DMnx+(i)] #define psdChrgDens_ref(i,j,k) psdChrgDens_ref[(k)*DMnx*DMny+(j)*DMnx+(i)] #define Vc(i,j,k) Vc[(k)*DMnx*DMny+(j)*DMnx+(i)] @@ -774,13 +778,15 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { #define VJ_ref(i,j,k) VJ_ref[(k)*nxp*nyp+(j)*nxp+(i)] #define rho_J(i,j,k) rho_J[(k)*nxp*nyp+(j)*nxp+(i)] #define rho_c_J(i,j,k) rho_c_J[(k)*nxp*nyp+(j)*nxp+(i)] +#define magx(i,j,k) magx[(k)*DMnx*DMny+(j)*DMnx+(i)] +#define magy(i,j,k) magy[(k)*DMnx*DMny+(j)*DMnx+(i)] +#define magz(i,j,k) magz[(k)*DMnx*DMny+(j)*DMnx+(i)] + int nproc, rank, ityp, iat, i, j, k, ip, jp, kp, i_global, j_global, k_global, i_DM, j_DM, k_DM,dI, dJ, dK, FDn, count, count_interp, DMnx, DMny, DMnz, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, icor, jcor, kcor, len_interp; - int spn_i; double x0_i, y0_i, z0_i, x0_i_shift, y0_i_shift, z0_i_shift, x, y, z, *R, - *VJ, *VJ_ref, Esc, *rho_J; - double spin, spin_frac; + *VJ, *VJ_ref, Esc, *rho_J; double inv_4PI = 0.25 / M_PI, w2_diag, rchrg; double *Lap_wt, *Lap_stencil; double xin; @@ -833,16 +839,22 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { DMnd = pSPARC->Nd_d; // initialize to zero at the beginning of each relax/MD step - for (i = 0; i < DMnd; i++) { - pSPARC->electronDens_at[i] = pSPARC->electronDens_core[i] = - pSPARC->psdChrgDens[i] = pSPARC->psdChrgDens_ref[i] = pSPARC->Vc[i] = 0.0; - } - - for (spn_i = 1; spn_i < 2*pSPARC->Nspin-1; spn_i++) { - for (i = 0; i < DMnd; i++) { - pSPARC->electronDens_at[spn_i*DMnd + i] = 0.0; - pSPARC->electronDens_core[spn_i*DMnd + i] = 0.0; - } + memset(pSPARC->electronDens_at, 0, sizeof(double)*DMnd*pSPARC->Nspdentd); + memset(pSPARC->electronDens_core, 0, sizeof(double)*DMnd); + memset(pSPARC->psdChrgDens, 0, sizeof(double)*DMnd); + memset(pSPARC->psdChrgDens_ref, 0, sizeof(double)*DMnd); + memset(pSPARC->Vc, 0, sizeof(double)*DMnd); + + double *magx, *magy, *magz; + magx = magy = magz = NULL; + if (pSPARC->spin_typ == 1) { + magz = pSPARC->mag; + memset(pSPARC->mag, 0, sizeof(double)*DMnd*pSPARC->Nmag); + } else if (pSPARC->spin_typ == 2) { + magx = pSPARC->mag + DMnd; + magy = pSPARC->mag + DMnd*2; + magz = pSPARC->mag + DMnd*3; + memset(pSPARC->mag, 0, sizeof(double)*DMnd*pSPARC->Nmag); } // calculate pseudocharge density bJ and (self + correction) energy @@ -855,10 +867,6 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { y0_i = pSPARC->Atom_Influence_local[ityp].coords[iat * 3 + 1]; z0_i = pSPARC->Atom_Influence_local[ityp].coords[iat * 3 + 2]; - // spin of the image atom - spin = pSPARC->Atom_Influence_local[ityp].atom_spin[iat]; - spin_frac = spin/pSPARC->Znucl[ityp]; - // number of finite-difference nodes in each direction of overlap rb region nx = pSPARC->Atom_Influence_local[ityp].xe[iat] - pSPARC->Atom_Influence_local[ityp].xs[iat] + 1; ny = pSPARC->Atom_Influence_local[ityp].ye[iat] - pSPARC->Atom_Influence_local[ityp].ys[iat] + 1; @@ -1020,10 +1028,13 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { i_DM = i_global - pSPARC->DMVertices[0]; // local coord if (i_DM < 0 || i_DM >= DMnx) continue; pSPARC->electronDens_at(0,i_DM,j_DM,k_DM) += rho_J(ip,jp,kp); - pSPARC->electronDens_core(0,i_DM,j_DM,k_DM) += rho_c_J(ip,jp,kp); - for(spn_i = 1; spn_i < 2*pSPARC->Nspin - 1; spn_i++) { - pSPARC->electronDens_at(spn_i*DMnd,i_DM,j_DM,k_DM) += (0.5 + (1.5 - spn_i) * spin_frac) * rho_J(ip,jp,kp); - pSPARC->electronDens_core(spn_i*DMnd,i_DM,j_DM,k_DM) += 0.5 * rho_c_J(ip,jp,kp); + pSPARC->electronDens_core(i_DM,j_DM,k_DM) += rho_c_J(ip,jp,kp); + if (pSPARC->spin_typ == 1) { + magz(i_DM,j_DM,k_DM) += (pSPARC->Atom_Influence_local[ityp].atom_spin[3*iat+2] / pSPARC->Znucl[ityp]) * rho_J(ip,jp,kp); + } else if (pSPARC->spin_typ == 2) { + magx(i_DM,j_DM,k_DM) += (pSPARC->Atom_Influence_local[ityp].atom_spin[3*iat] / pSPARC->Znucl[ityp]) * rho_J(ip,jp,kp); + magy(i_DM,j_DM,k_DM) += (pSPARC->Atom_Influence_local[ityp].atom_spin[3*iat+1] / pSPARC->Znucl[ityp]) * rho_J(ip,jp,kp); + magz(i_DM,j_DM,k_DM) += (pSPARC->Atom_Influence_local[ityp].atom_spin[3*iat+2] / pSPARC->Znucl[ityp]) * rho_J(ip,jp,kp); } } } @@ -1080,9 +1091,15 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { free(VJ); VJ = NULL; free(VJ_ref); VJ_ref = NULL; } - } + if (pSPARC->spin_typ == 1) { + Calculate_diagonal_Density(pSPARC, DMnd, magz, pSPARC->electronDens_at, pSPARC->electronDens_at+DMnd, pSPARC->electronDens_at+2*DMnd); + } else if (pSPARC->spin_typ == 2) { + Calculate_Magnorm(pSPARC, DMnd, magx, magy, magz, pSPARC->mag); + Calculate_diagonal_Density(pSPARC, DMnd, pSPARC->mag, pSPARC->electronDens_at, pSPARC->electronDens_at+DMnd, pSPARC->electronDens_at+2*DMnd); + } + /* Calculate integral of b and Esc */ double int_b = 0.0, int_rho = 0.0; // find integral of b, Esc locally @@ -1134,70 +1151,69 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { /* Scale electron density so that PosCharge + NegCharge = NetCharge */ double Nelectron_check = 0.0, scal_fac = (pSPARC->NetCharge - pSPARC->PosCharge) / pSPARC->NegCharge; if (pSPARC->CyclixFlag) { - count = 0; - for (k = 0; k < DMnz; k++) { - for (j = 0; j < DMny; j++) { - for (i = 0; i < DMnx; i++) { - pSPARC->electronDens_at(0,i,j,k) *= scal_fac; - assert(pSPARC->Nspden <= 2 && pSPARC->spin_typ <= 1); - for(spn_i = 1; spn_i < 2*pSPARC->Nspin - 1; spn_i++) - pSPARC->electronDens_at(spn_i*DMnd,i,j,k) *= scal_fac; - - Nelectron_check += pSPARC->electronDens_at(0,i,j,k) * pSPARC->Intgwt_phi[count]; - count++; - } - } - } + for (int i = 0; i < DMnd; i++) { + pSPARC->electronDens_at[i] *= scal_fac; + for(int n = 1; n < pSPARC->Nspdentd; n++) + pSPARC->electronDens_at[n*DMnd + i] *= scal_fac; + Nelectron_check += pSPARC->electronDens_at[i] * pSPARC->Intgwt_phi[i]; + } } else { - for (k = 0; k < DMnz; k++) { - for (j = 0; j < DMny; j++) { - for (i = 0; i < DMnx; i++) { - pSPARC->electronDens_at(0,i,j,k) *= scal_fac; - Nelectron_check += pSPARC->electronDens_at(0,i,j,k); - for(spn_i = 1; spn_i < 2*pSPARC->Nspin - 1; spn_i++) - pSPARC->electronDens_at(spn_i*DMnd,i,j,k) *= scal_fac; - } - } + for (int i = 0; i < DMnd; i++) { + pSPARC->electronDens_at[i] *= scal_fac; + Nelectron_check += pSPARC->electronDens_at[i]; + for(int n = 1; n < pSPARC->Nspdentd; n++) + pSPARC->electronDens_at[n*DMnd + i] *= scal_fac; } Nelectron_check *= pSPARC->dV; } // Find net magnetization in the beginning - double int_rhoup = 0.0, int_rhodn = 0.0; - double spn_int[2], spn_sum[2] = {0.0,0.0}; - if(pSPARC->spin_typ != 0 && pSPARC->elecgs_Count == 0) { + if (pSPARC->spin_typ == 1 && pSPARC->elecgs_Count == 0) { + memset(pSPARC->netM, 0, sizeof(double)); if (pSPARC->CyclixFlag) { - count = 0; - for (k = 0; k < DMnz; k++) { - for (j = 0; j < DMny; j++) { - for (i = 0; i < DMnx; i++) { - int_rhoup += pSPARC->electronDens_at(DMnd,i,j,k) * pSPARC->Intgwt_phi[count]; - int_rhodn += pSPARC->electronDens_at(2*DMnd,i,j,k) * pSPARC->Intgwt_phi[count]; - count++; - } - } + for (int i = 0; i < DMnd; i++) { + pSPARC->netM[0] += magz[i] * pSPARC->Intgwt_phi[i]; } } else { - for (k = 0; k < DMnz; k++) { - for (j = 0; j < DMny; j++) { - for (i = 0; i < DMnx; i++) { - int_rhoup += pSPARC->electronDens_at(DMnd,i,j,k); - int_rhodn += pSPARC->electronDens_at(2*DMnd,i,j,k); - } - } + for (int i = 0; i < DMnd; i++) { + pSPARC->netM[0] += magz[i]; } - int_rhoup *= pSPARC->dV; - int_rhodn *= pSPARC->dV; + pSPARC->netM[0] *= pSPARC->dV; } - spn_int[0] = int_rhoup; spn_int[1] = int_rhodn; - MPI_Allreduce(spn_int, spn_sum, 2, MPI_DOUBLE, - MPI_SUM, pSPARC->dmcomm_phi); - pSPARC->netM = spn_sum[0] - spn_sum[1]; + MPI_Allreduce(MPI_IN_PLACE, pSPARC->netM, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); + #ifdef DEBUG - if(!rank) { - printf("Net magnetization and total charge are : %.15f, %.15f\n", pSPARC->netM, spn_sum[0] + spn_sum[1]); + if(!rank) + printf("Net magnetization along z dir is : %.15f\n", pSPARC->netM[0]); +#endif + } else if (pSPARC->spin_typ == 2 && pSPARC->elecgs_Count == 0) { + memset(pSPARC->netM, 0, sizeof(double)*4); + double *magnorm = pSPARC->mag; + if (pSPARC->CyclixFlag) { + for (int i = 0; i < DMnd; i++) { + pSPARC->netM[0] += magnorm[i] * pSPARC->Intgwt_phi[i]; + pSPARC->netM[1] += magx[i] * pSPARC->Intgwt_phi[i]; + pSPARC->netM[2] += magy[i] * pSPARC->Intgwt_phi[i]; + pSPARC->netM[3] += magz[i] * pSPARC->Intgwt_phi[i]; + } + } else { + for (int i = 0; i < DMnd; i++) { + pSPARC->netM[0] += magnorm[i]; + pSPARC->netM[1] += magx[i]; + pSPARC->netM[2] += magy[i]; + pSPARC->netM[3] += magz[i]; + } + pSPARC->netM[0] *= pSPARC->dV; + pSPARC->netM[1] *= pSPARC->dV; + pSPARC->netM[2] *= pSPARC->dV; + pSPARC->netM[3] *= pSPARC->dV; } -#endif + MPI_Allreduce(MPI_IN_PLACE, pSPARC->netM, 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); + +#ifdef DEBUG + if(!rank) + printf("Net magnetization norm and along x, y, z dir are : %.15f, %.15f, %.15f, %.15f\n", pSPARC->netM[0], pSPARC->netM[1], pSPARC->netM[2], pSPARC->netM[3]); +#endif } #ifdef DEBUG @@ -1205,8 +1221,7 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { printf("PosCharge = %.12f, NegCharge = %.12f, scal_fac = %.12f\n",pSPARC->PosCharge, pSPARC->NegCharge, scal_fac); } #endif - MPI_Allreduce(&Nelectron_check, &pSPARC->NegCharge, 1, MPI_DOUBLE, - MPI_SUM , pSPARC->dmcomm_phi); + MPI_Allreduce(&Nelectron_check, &pSPARC->NegCharge, 1, MPI_DOUBLE, MPI_SUM , pSPARC->dmcomm_phi); pSPARC->NegCharge *= -1; #ifdef DEBUG if (rank == 0) printf("After scaling, int_rho = %.13f, PosCharge + NegCharge - NetCharge = %.3e\n", -pSPARC->NegCharge, -pSPARC->NetCharge + pSPARC->PosCharge + pSPARC->NegCharge); @@ -1244,6 +1259,9 @@ void Generate_PseudoChargeDensity(SPARC_OBJ *pSPARC) { #undef VJ_ref #undef rho_J #undef rho_c_J +#undef magx +#undef magy +#undef magz } @@ -1612,7 +1630,6 @@ void Calculate_elecstPotential(SPARC_OBJ *pSPARC) { #ifdef DEBUG double t1, t2; t1 = MPI_Wtime(); - int i, j, k; double int_b = 0.0, int_rho = 0.0; // find integral of b, rho locally if (pSPARC->CyclixFlag) { @@ -1662,7 +1679,7 @@ void Calculate_elecstPotential(SPARC_OBJ *pSPARC) { #endif // shift the electrostatic potential so that its integral is zero for periodic systems - if (pSPARC->BC == 2 || pSPARC->BC == 0) { + if (pSPARC->BC == 2) { double phi_shift = 0.0; VectorSum (pSPARC->elecstPotential, DMnd, &phi_shift, pSPARC->dmcomm_phi); phi_shift /= (double)pSPARC->Nd; diff --git a/src/energy.c b/src/energy.c index 2114a28b..62947bc0 100644 --- a/src/energy.c +++ b/src/energy.c @@ -51,11 +51,11 @@ void Calculate_Free_Energy(SPARC_OBJ *pSPARC, double *electronDens) Eband = Calculate_Eband(pSPARC); } - pSPARC->Eband = Eband; #ifdef DEBUG // find changes in Eband from previous SCF step dEband = fabs(Eband - pSPARC->Eband) / pSPARC->n_atom; #endif + pSPARC->Eband = Eband; // calculate entropy if (pSPARC->SQFlag == 1) { @@ -144,42 +144,30 @@ double Calculate_Eband(SPARC_OBJ *pSPARC) int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int n, Ns, k, spn_i, Nk; + int n, Ns, k, spn_i, Nk, Nspin; double Eband, occfac; Eband = 0.0; // initialize energies Ns = pSPARC->Nstates; Nk = pSPARC->Nkpts_kptcomm; - occfac = 2.0/pSPARC->Nspin/pSPARC->Nspinor; + Nspin = pSPARC->Nspin_spincomm; + occfac = pSPARC->occfac; - if (pSPARC->isGammaPoint) { // for gamma-point systems - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (spn_i = 0; spn_i < Nspin; spn_i++) { + for (k = 0; k < Nk; k++) { + int woccfac = occfac * pSPARC->kptWts_loc[k]; for (n = 0; n < Ns; n++) { - // Eband += 2.0 * smearing_FermiDirac(pSPARC->Beta, pSPARC->lambda[n], pSPARC->Efermi) * pSPARC->lambda[n]; - Eband += occfac * pSPARC->occ[n+spn_i*Ns] * pSPARC->lambda[n+spn_i*Ns]; - } - } - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - } else { // for k-points - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for (k = 0; k < Nk; k++) { - for (n = 0; n < Ns; n++) { - //Eband += 2.0 * pSPARC->kptWts_loc[k] * smearing_FermiDirac(pSPARC->Beta, pSPARC->lambda[n+k*Ns], pSPARC->Efermi) - // * pSPARC->lambda[n+k*Ns]; - Eband += occfac * pSPARC->kptWts_loc[k] * pSPARC->occ[n+k*Ns+spn_i*Nk*Ns] * pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns]; - } + Eband += woccfac * pSPARC->occ[n+k*Ns+spn_i*Nk*Ns] * pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns]; } - } - Eband /= pSPARC->Nkpts; - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } - if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - } + } + Eband /= pSPARC->Nkpts; + if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband + MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find Eband + MPI_Allreduce(MPI_IN_PLACE, &Eband, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } return Eband; } @@ -192,40 +180,27 @@ double Calculate_electronicEntropy(SPARC_OBJ *pSPARC) int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0) return 0.0; - int k, Ns = pSPARC->Nstates, Nk = pSPARC->Nkpts_kptcomm, spn_i; - double occfac = 2.0/pSPARC->Nspin/pSPARC->Nspinor; + int k, Ns = pSPARC->Nstates, Nk = pSPARC->Nkpts_kptcomm, spn_i, Nspin = pSPARC->Nspin_spincomm; + double occfac = pSPARC->occfac; double Entropy = 0.0; - if (pSPARC->isGammaPoint) { // for gamma-point systems - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - Entropy += Calculate_entropy_term ( - pSPARC->lambda+spn_i*Ns, pSPARC->occ+spn_i*Ns, pSPARC->Efermi, 0, Ns-1, + for (spn_i = 0; spn_i < Nspin; spn_i++) { + for (k = 0; k < Nk; k++) { + double Entropy_k = Calculate_entropy_term ( + pSPARC->lambda+k*Ns+spn_i*Nk*Ns, pSPARC->occ+k*Ns+spn_i*Nk*Ns, pSPARC->Efermi, 0, Ns-1, pSPARC->Beta, pSPARC->elec_T_type ); - } - Entropy *= -occfac / pSPARC->Beta; - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - } else { - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { - double Entropy_k = Calculate_entropy_term ( - pSPARC->lambda+k*Ns+spn_i*Nk*Ns, pSPARC->occ+k*Ns+spn_i*Nk*Ns, pSPARC->Efermi, 0, Ns-1, - pSPARC->Beta, pSPARC->elec_T_type - ); - Entropy += Entropy_k * pSPARC->kptWts_loc[k]; // multiply by the kpoint weights - } - } - Entropy *= -occfac / (pSPARC->Nkpts * pSPARC->Beta); - - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + Entropy += Entropy_k * pSPARC->kptWts_loc[k]; // multiply by the kpoint weights } + } + Entropy *= -occfac / (pSPARC->Nkpts * pSPARC->Beta); - if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find Eband - MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - } + if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find Eband + MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find Eband + MPI_Allreduce(MPI_IN_PLACE, &Entropy, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } return Entropy; } @@ -291,7 +266,7 @@ double Calculate_entropy_term( * @brief Calculate self consistent correction to free energy. */ double Calculate_Escc( - SPARC_OBJ *pSPARC, const int DMnd, + SPARC_OBJ *pSPARC, const int DMnd, const int ncol, const double *Veff_out, const double *Veff_in, const double *rho_out, MPI_Comm comm ) @@ -305,30 +280,20 @@ double Calculate_Escc( MPI_Comm_size(MPI_COMM_WORLD, &nproc); - double Escc_in, Escc_out, Escc; + double Escc_in = 0, Escc_out = 0, Escc; if (comm != MPI_COMM_NULL) { if (pSPARC->CyclixFlag) { - double Escc0_out, Escc0_in, Escc1_out, Escc1_in; - - if (pSPARC->spin_typ == 0){ - VectorDotProduct_wt(rho_out, Veff_out, pSPARC->Intgwt_phi, DMnd, &Escc_out, comm); - VectorDotProduct_wt(rho_out, Veff_in, pSPARC->Intgwt_phi, DMnd, &Escc_in , comm); - } else { - VectorDotProduct_wt(rho_out, Veff_out, pSPARC->Intgwt_phi, pSPARC->Nd_d, &Escc0_out, comm); - VectorDotProduct_wt(rho_out, Veff_in, pSPARC->Intgwt_phi, pSPARC->Nd_d, &Escc0_in , comm); - - VectorDotProduct_wt(rho_out+pSPARC->Nd_d, Veff_out+pSPARC->Nd_d, pSPARC->Intgwt_phi, pSPARC->Nd_d, &Escc1_out, comm); - VectorDotProduct_wt(rho_out+pSPARC->Nd_d, Veff_in+pSPARC->Nd_d, pSPARC->Intgwt_phi, pSPARC->Nd_d, &Escc1_in , comm); - - Escc_out = Escc0_out + Escc1_out; - Escc_in = Escc0_in + Escc1_in; - + for (int n = 0; n < ncol; n++) { + double temp; + VectorDotProduct_wt(rho_out+n*DMnd, Veff_out+n*DMnd, pSPARC->Intgwt_phi, DMnd, &temp, comm); + Escc_out += temp; + VectorDotProduct_wt(rho_out+n*DMnd, Veff_in+n*DMnd, pSPARC->Intgwt_phi, DMnd, &temp, comm); + Escc_in += temp; } - - Escc = (Escc_out - Escc_in); + Escc = Escc_out - Escc_in; } else { - VectorDotProduct(rho_out, Veff_out, DMnd, &Escc_out, comm); - VectorDotProduct(rho_out, Veff_in , DMnd, &Escc_in , comm); + VectorDotProduct(rho_out, Veff_out, DMnd*ncol, &Escc_out, comm); + VectorDotProduct(rho_out, Veff_in , DMnd*ncol, &Escc_in , comm); Escc = (Escc_out - Escc_in) * pSPARC->dV; } } diff --git a/src/exchangeCorrelation.c b/src/exchangeCorrelation.c index 6d2c526d..d2e86219 100644 --- a/src/exchangeCorrelation.c +++ b/src/exchangeCorrelation.c @@ -26,6 +26,9 @@ #include "mGGAscan.h" #include "mGGArscan.h" #include "mGGAr2scan.h" +#include "cyclix_gradVec.h" + +#define max(x,y) ((x)>(y)?(x):(y)) /** * @brief Calculate exchange correlation potential @@ -34,7 +37,7 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) { if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - int ncol = 2*pSPARC->Nspin-1; + int ncol = pSPARC->Nspdentd; int DMnd = pSPARC->Nd_d; int sz = DMnd * ncol; double *rho = (double *)malloc(sz * sizeof(double) ); @@ -50,6 +53,7 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) Drho_y = (double *)malloc(sz * sizeof(double) ); Drho_z = (double *)malloc(sz * sizeof(double) ); calculate_square_norm_of_gradient(pSPARC, rho, pSPARC->mag, DMnd, ncol, sigma, Drho_x, Drho_y, Drho_z); + if (pSPARC->ixc[3]) { // used for vdW-DF memcpy(pSPARC->Drho[0], Drho_x + (pSPARC->Nspin - 1)*DMnd, DMnd*pSPARC->Nspin*sizeof(double)); memcpy(pSPARC->Drho[1], Drho_y + (pSPARC->Nspin - 1)*DMnd, DMnd*pSPARC->Nspin*sizeof(double)); @@ -192,23 +196,13 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) Drho_times_v2xc(pSPARC, DMnd, 1, Drho_x, Drho_y, Drho_z, pSPARC->Dxcdgrho); if (pSPARC->CyclixFlag) { - double *Drho_xy = (double *) malloc(2*DMnd * sizeof(double)); - for (int i = 0; i < DMnd; i++){ - Drho_xy[i] = Drho_x[i]; - Drho_xy[DMnd+i] = Drho_y[i]; - } - Gradient_vectors_dir(pSPARC, 2*DMnd, pSPARC->DMVertices, 1, 0.0, Drho_xy, DDrho_x, 0, pSPARC->dmcomm_phi); - for (int i = 0; i < DMnd; i++){ - Drho_xy[i] = Drho_y[i]; - Drho_xy[DMnd+i] = Drho_x[i]; - } - Gradient_vectors_dir(pSPARC, 2*DMnd, pSPARC->DMVertices, 1, 0.0, Drho_xy, DDrho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_z, DDrho_z, 2, pSPARC->dmcomm_phi); - free(Drho_xy); + Gradient_vectors_dir_with_rotfac(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_x, Drho_y, DMnd, DDrho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir_with_rotfac(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_y, Drho_x, DMnd, DDrho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_z, DMnd, DDrho_z, DMnd, 2, pSPARC->dmcomm_phi); } else { - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_x, DDrho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_y, DDrho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_z, DDrho_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_x, DMnd, DDrho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_y, DMnd, DDrho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, Drho_z, DMnd, DDrho_z, DMnd, 2, pSPARC->dmcomm_phi); } for(int i = 0; i < DMnd; i++){ @@ -362,23 +356,13 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) Drho_times_v2xc(pSPARC, DMnd, 3, Drho_x, Drho_y, Drho_z, pSPARC->Dxcdgrho); if (pSPARC->CyclixFlag) { - double *Drho_xy = (double *) malloc(6*DMnd * sizeof(double)); - for (int i = 0; i < 3*DMnd; i++){ - Drho_xy[i] = Drho_x[i]; - Drho_xy[3*DMnd+i] = Drho_y[i]; - } - Gradient_vectors_dir(pSPARC, 2*DMnd, pSPARC->DMVertices, 3, 0.0, Drho_xy, DDrho_x, 0, pSPARC->dmcomm_phi); - for (int i = 0; i < 3*DMnd; i++){ - Drho_xy[i] = Drho_y[i]; - Drho_xy[3*DMnd+i] = Drho_x[i]; - } - Gradient_vectors_dir(pSPARC, 2*DMnd, pSPARC->DMVertices, 3, 0.0, Drho_xy, DDrho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_z, DDrho_z, 2, pSPARC->dmcomm_phi); - free(Drho_xy); + Gradient_vectors_dir_with_rotfac(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_x, Drho_y, DMnd, DDrho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir_with_rotfac(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_y, Drho_x, DMnd, DDrho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_z, DMnd, DDrho_z, DMnd, 2, pSPARC->dmcomm_phi); } else { - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_x, DDrho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_y, DDrho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_z, DDrho_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_x, DMnd, DDrho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_y, DMnd, DDrho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, Drho_z, DMnd, DDrho_z, DMnd, 2, pSPARC->dmcomm_phi); } for(int i = 0; i < DMnd; i++){ @@ -404,6 +388,11 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) } } + // calculate noncollinear xc potentail + if (pSPARC->spin_typ == 2) { + Calculate_Xcpotential_Noncollinear(pSPARC, DMnd, pSPARC->XCPotential, pSPARC->mag, pSPARC->XCPotential_nc); + } + if (pSPARC->ixc[2]) { if (pSPARC->countPotentialCalculate == 0) { // restore metaGGA labels after 1st SCF if (strcmpi(pSPARC->XC, "SCAN") == 0) { @@ -1176,23 +1165,18 @@ void calculate_square_norm_of_gradient(SPARC_OBJ *pSPARC, { if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - if (pSPARC->spin_typ != 2) { - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, Drho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, Drho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, Drho_z, 2, pSPARC->dmcomm_phi); - compute_norm_square(pSPARC, sigma, ncol*DMnd, Drho_x, Drho_y, Drho_z); - } else { - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, Drho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, Drho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, Drho_z, 2, pSPARC->dmcomm_phi); + if (pSPARC->spin_typ == 2) { + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, DMnd, Drho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, DMnd, Drho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, rho, DMnd, Drho_z, DMnd, 2, pSPARC->dmcomm_phi); double *Dmag_x = (double *) malloc(3 * DMnd * sizeof(double)); // [Dmagx_x Dmagy_x Dmagz_x] double *Dmag_y = (double *) malloc(3 * DMnd * sizeof(double)); // [Dmagx_y Dmagy_y Dmagz_y] double *Dmag_z = (double *) malloc(3 * DMnd * sizeof(double)); // [Dmagx_z Dmagy_z Dmagz_z] - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag, Dmag_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag, Dmag_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag, Dmag_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag+DMnd, DMnd, Dmag_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag+DMnd, DMnd, Dmag_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 3, 0.0, mag+DMnd, DMnd, Dmag_z, DMnd, 2, pSPARC->dmcomm_phi); double *Dmnorm_x = (double *) malloc(DMnd * sizeof(double)); double *Dmnorm_y = (double *) malloc(DMnd * sizeof(double)); @@ -1200,14 +1184,14 @@ void calculate_square_norm_of_gradient(SPARC_OBJ *pSPARC, // compute gradient of norm of magnetization |mag| for (int i = 0; i < DMnd; i++) { - double magnorm = mag[3*DMnd+i]; + double magnorm = mag[i]; if (magnorm > pSPARC->xc_magtol) { + Dmnorm_x[i] = (mag[i+DMnd] * Dmag_x[i] + mag[i+2*DMnd] * Dmag_x[i+DMnd] + mag[i+3*DMnd] * Dmag_x[i+2*DMnd]) / magnorm; + Dmnorm_y[i] = (mag[i+DMnd] * Dmag_y[i] + mag[i+2*DMnd] * Dmag_y[i+DMnd] + mag[i+3*DMnd] * Dmag_y[i+2*DMnd]) / magnorm; + Dmnorm_z[i] = (mag[i+DMnd] * Dmag_z[i] + mag[i+2*DMnd] * Dmag_z[i+DMnd] + mag[i+3*DMnd] * Dmag_z[i+2*DMnd]) / magnorm; + } else { Dmnorm_x[i] = Dmnorm_y[i] = Dmnorm_z[i] = 0; - continue; } - Dmnorm_x[i] = (mag[i] * Dmag_x[i] + mag[i+DMnd] * Dmag_x[i+DMnd] + mag[i+2*DMnd] * Dmag_x[i+2*DMnd]) / magnorm; - Dmnorm_y[i] = (mag[i] * Dmag_y[i] + mag[i+DMnd] * Dmag_y[i+DMnd] + mag[i+2*DMnd] * Dmag_y[i+2*DMnd]) / magnorm; - Dmnorm_z[i] = (mag[i] * Dmag_z[i] + mag[i+DMnd] * Dmag_z[i+DMnd] + mag[i+2*DMnd] * Dmag_z[i+2*DMnd]) / magnorm; } // compute gradient of effective up and down density @@ -1228,7 +1212,16 @@ void calculate_square_norm_of_gradient(SPARC_OBJ *pSPARC, free(Dmnorm_x); free(Dmnorm_y); free(Dmnorm_z); + + } else { + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, DMnd, Drho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, DMnd, Drho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, ncol, 0.0, rho, DMnd, Drho_z, DMnd, 2, pSPARC->dmcomm_phi); + compute_norm_square(pSPARC, sigma, ncol*DMnd, Drho_x, Drho_y, Drho_z); } + + // put min threshold on sigma, otherwise numerical issues happen + for (int i = 0; i < ncol*DMnd; i++) sigma[i] = max(sigma[i], pSPARC->xc_sigmatol); } @@ -1260,19 +1253,27 @@ void compute_norm_square(SPARC_OBJ *pSPARC, double *norm2, int DMnd, double *v1, */ void add_rho_core(SPARC_OBJ *pSPARC, double *rho_in, double *rho_out, int ncol) { - int sz_rho = pSPARC->Nd_d * ncol; - for (int i = 0; i < sz_rho; i++){ - rho_out[i] = rho_in[i]; - // for non-linear core correction, use rho+rho_core to evaluate Vxc[rho+rho_core] - if (pSPARC->NLCC_flag) - rho_out[i] += pSPARC->electronDens_core[i]; - if(rho_out[i] < pSPARC->xc_rhotol) - rho_out[i] = pSPARC->xc_rhotol; + assert(ncol == 1 || ncol == 3); + int DMnd = pSPARC->Nd_d; + for (int n = 0; n < ncol; n++) { + for(int i = 0; i < DMnd; i++){ + rho_out[i + n*DMnd] = rho_in[i + n*DMnd]; + // for non-linear core correction, use rho+rho_core to evaluate Vxc[rho+rho_core] + if (pSPARC->NLCC_flag) { + if (n == 0) + rho_out[i + n*DMnd] += pSPARC->electronDens_core[i]; + else + rho_out[i + n*DMnd] += 0.5 * pSPARC->electronDens_core[i]; + } + if(rho_out[i + n*DMnd] < pSPARC->xc_rhotol) + rho_out[i + n*DMnd] = pSPARC->xc_rhotol; + } } - if (pSPARC->spin_typ != 0 && ncol == 3) { - for(int i = 0; i < pSPARC->Nd_d; i++) - rho_out[i] = rho_out[pSPARC->Nd_d + i] + rho_out[2*pSPARC->Nd_d + i]; + if (ncol == 3) { + for(int i = 0; i < DMnd; i++) { + rho_out[i] = rho_out[DMnd + i] + rho_out[2*DMnd + i]; + } } } @@ -1764,3 +1765,39 @@ void Calculate_xc_energy_density(SPARC_OBJ *pSPARC, double *ExcRho) #endif } + +/** + * @brief Calculate noncollinear xc potential + * + * @param DMnd number of local grid points + * @param Vxc exchange correlation of diagonal term (DMnd x 2) + * @param mag magnetization (DMnd x 4) + * @param Vxc_nc noncollinear xc potential (DMnd x 4) + **/ +void Calculate_Xcpotential_Noncollinear(SPARC_OBJ *pSPARC, int DMnd, double *Vxc, double *mag, double *Vxc_nc) +{ + double *magx = mag+DMnd, *magy = mag+2*DMnd, *magz = mag+3*DMnd, *magn = mag; + double *Vxcup = Vxc, *Vxcdw = Vxc+DMnd; + for (int i = 0; i < DMnd; i++) { + double V11pV22 = Vxcup[i] + Vxcdw[i]; + double V11mV22 = Vxcup[i] - Vxcdw[i]; + double magnorm = magn[i]; + // V11 + Vxc_nc[i] = 0.5 * V11pV22; + // V22 + Vxc_nc[i+DMnd] = 0.5 * V11pV22; + // V12 + Vxc_nc[i+2*DMnd] = Vxc_nc[i+3*DMnd] = 0; + + if (magnorm > pSPARC->xc_magtol) { + // V11 + Vxc_nc[i] += 0.5 * V11mV22 * magz[i] / magnorm; + // V22 + Vxc_nc[i+DMnd] -= 0.5 * V11mV22 * magz[i] / magnorm; + // real(V12) + Vxc_nc[i+2*DMnd] = 0.5 * V11mV22 * magx[i] / magnorm; + // imag(V12) + Vxc_nc[i+3*DMnd] = -0.5 * V11mV22 * magy[i] / magnorm; + } + } +} \ No newline at end of file diff --git a/src/finalization.c b/src/finalization.c index d5b14490..a7a0fba8 100644 --- a/src/finalization.c +++ b/src/finalization.c @@ -167,6 +167,10 @@ void Free_basic(SPARC_OBJ *pSPARC) { free(pSPARC->electronDens_at); free(pSPARC->electronDens_core); free(pSPARC->electronDens); + if (pSPARC->spin_typ > 0) { + free(pSPARC->mag); + free(pSPARC->AtomMag); + } free(pSPARC->psdChrgDens); free(pSPARC->psdChrgDens_ref); free(pSPARC->Vc); @@ -184,16 +188,21 @@ void Free_basic(SPARC_OBJ *pSPARC) { free(pSPARC->mixing_hist_Xk); free(pSPARC->mixing_hist_Fk); + // saving potential history + if (pSPARC->MixingVariable == 1) { + free(pSPARC->Veff_loc_dmcomm_phi_in); + } + + if (pSPARC->MixingVariable == 0 && pSPARC->spin_typ) { + free(pSPARC->electronDens_in); + } + // for using QE scf error definition if (pSPARC->scf_err_type == 1) { free(pSPARC->rho_dmcomm_phi_in); free(pSPARC->phi_dmcomm_phi_in); } - - // for denstiy mixing, extra memory is created to store potential history - if (pSPARC->MixingVariable == 0) { - free(pSPARC->Veff_loc_dmcomm_phi_in); - } + free(pSPARC->mixing_hist_Pfk); // free MD and relax stuff @@ -207,6 +216,13 @@ void Free_basic(SPARC_OBJ *pSPARC) { free(pSPARC->atom_pos_1dt); free(pSPARC->atom_pos_2dt); } + + if (pSPARC->spin_typ == 2) { + free(pSPARC->XCPotential_nc); + if (pSPARC->MixingVariable == 1) { + free(pSPARC->Veff_dia_loc_dmcomm_phi); + } + } } // free preconditioner coeff arrays diff --git a/src/forces.c b/src/forces.c index 5d5ff2d6..f20ec31e 100644 --- a/src/forces.c +++ b/src/forces.c @@ -30,7 +30,6 @@ #include "isddft.h" #include "initialization.h" #include "electrostatics.h" -#include "spinOrbitCoupling.h" #include "sqProperties.h" #include "d3forceStress.h" #include "cyclix_forces.h" @@ -145,606 +144,88 @@ void Calculate_EGS_Forces(SPARC_OBJ *pSPARC) #endif } - - /** - * @brief Symmetrize the force components so that sum of forces is zero. + * @brief Calculate local force components. */ -void Symmetrize_forces(SPARC_OBJ *pSPARC) +void Calculate_local_forces(SPARC_OBJ *pSPARC) { - // consider broadcasting the force components or force residual - if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; - int i, n_atom; - double shift_fx, shift_fy, shift_fz; - shift_fx = shift_fy = shift_fz = 0.0; - - n_atom = pSPARC->n_atom; - for (i = 0; i < n_atom; i++) { - shift_fx += pSPARC->forces[i*3]; - shift_fy += pSPARC->forces[i*3+1]; - shift_fz += pSPARC->forces[i*3+2]; - } - - shift_fx /= n_atom; - shift_fy /= n_atom; - shift_fz /= n_atom; - if (pSPARC->CyclixFlag) { - // Do not symmetrize forces in x-y plane for cyclix systems (TODO: But do symmetrize if all the atoms are taken into account) - shift_fx = 0.0; - shift_fy = 0.0; - } - for (i = 0; i < n_atom; i++) { - pSPARC->forces[i*3] -= shift_fx; - pSPARC->forces[i*3+1] -= shift_fy; - pSPARC->forces[i*3+2] -= shift_fz; - } -} - - -/** - * @brief Calculate nonlocal force components. - */ -void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC) -{ - if (pSPARC->isGammaPoint) { - if (pSPARC->SQFlag == 1) { - Calculate_nonlocal_forces_SQ(pSPARC); - } else if (pSPARC->CyclixFlag) { - Calculate_nonlocal_forces_cyclix(pSPARC); - } else { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_forces_linear(pSPARC); - } else - #endif - { - Calculate_nonlocal_forces_linear(pSPARC); - } - } + Calculate_local_forces_cyclix(pSPARC); } else { - if (pSPARC->Nspinor == 1) { - if (pSPARC->CyclixFlag) { - Calculate_nonlocal_forces_kpt_cyclix(pSPARC); - } else { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_forces_kpt_linear(pSPARC); - } else - #endif - { - Calculate_nonlocal_forces_kpt_linear(pSPARC); - } - } - } else if (pSPARC->Nspinor == 2) { - if (pSPARC->CyclixFlag) { - Calculate_nonlocal_forces_kpt_spinor_cyclix(pSPARC); - } else { - Calculate_nonlocal_forces_kpt_spinor_linear(pSPARC); - } - } + Calculate_local_forces_linear(pSPARC); } } /** - * @brief Calculate nonlocal force components. - */ -void Calculate_nonlocal_forces_linear(SPARC_OBJ *pSPARC) + * @brief Calculate local force components + */ +void Calculate_local_forces_linear(SPARC_OBJ *pSPARC) { - if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, n, np, ldispl, ndc, ityp, iat, ncol, DMnd, dim, atom_index, count, l, m, lmax, spn_i, nspin, size_s; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm; - size_s = ncol * DMnd; - double *force_nloc, *alpha, *beta, *x_ptr, *dx_ptr, *x_rc, *dx_rc, *x_rc_ptr, *dx_rc_ptr; - double fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk, *beta_x, *beta_y, - *beta_z; + if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; // consider broadcasting the force components or force residual - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, sizeof(double)); -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces\n"); + int ityp, iat, i, j, k, p, ip, jp, kp, i_DM, j_DM, k_DM, FDn, count, count_interp, + DMnx, DMny, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, + icor, jcor, kcor, atom_index, *ind_interp, dK, dJ, dI; + double x0_i, y0_i, z0_i, x0_i_shift, y0_i_shift, z0_i_shift, x, y, z, *R, + *VJ, *VJ_ref, *VcJ, + DVcJ_x_val, DVcJ_y_val, DVcJ_z_val, force_x, force_y, force_z, force_corr_x, + force_corr_y, force_corr_z, *R_interp, *VJ_interp; + double inv_4PI = 0.25 / M_PI, w2_diag, rchrg; + int *pshifty_ex, *pshiftz_ex; + int rank; + MPI_Comm_rank(pSPARC->dmcomm_phi, &rank); +#ifdef DEBUG + if (!rank) printf("Start calculating local components of forces ...\n"); #endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - /* first find inner product , here we calculate instead */ - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb + spn_i * size_s + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - // x_rc[n*ndc+i] = pSPARC->Xorb[n*DMnd+pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]]; - *(x_rc_ptr + i) = *(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, pSPARC->dV, pSPARC->nlocProj[ityp].Chi[iat], ndc, - x_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiply dV to get inner-product - //cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, ncol, pSPARC->nlocProj[ityp].nproj, ndc, pSPARC->dV, x_rc, ndc, - // pSPARC->nlocProj[ityp].Chi[iat], ndc, 1.0, alpha+pSPARC->IP_displ[atom_index]*ncol, ncol); // this calculates - free(x_rc); - // /* find inner product */ - // dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); - // for (dim = 0; dim < 3; dim++) { - // // find dPsi in direction dim - // Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb, pSPARC->Yorb, dim, pSPARC->dmcomm); - // beta = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*(dim+1); - // atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - // for (n = 0; n < ncol; n++) { - // dx_ptr = pSPARC->Yorb + n * DMnd; - // dx_rc_ptr = dx_rc + n * ndc; - // for (i = 0; i < ndc; i++) { - // // dx_rc[n*ndc+i] = pSPARC->Yorb[n*DMnd+pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]]; - // *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - // } - // } - // /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - // * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - // * recover the actual value. Considering this, we only multiply dV in one of the inner product - // * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - // */ - // cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - // dx_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - // } - // free(dx_rc); - } - } - count++; - } + double t1, t2, t_sort = 0.0; + double *Lap_wt, *Lap_stencil; - /* find inner product */ - for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, dim, pSPARC->dmcomm); - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * (dim + 1) + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - // dx_rc[n*ndc+i] = pSPARC->Yorb[n*DMnd+pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]]; - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - dx_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dx_rc); - } - } - count++; - } - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + FDn = pSPARC->order / 2; + w2_diag = (pSPARC->D2_stencil_coeffs_x[0] + pSPARC->D2_stencil_coeffs_y[0] + pSPARC->D2_stencil_coeffs_z[0]) * -inv_4PI; + if(pSPARC->cell_typ == 0){ + Lap_wt = (double *)malloc((3*(FDn+1))*sizeof(double)); + Lap_stencil = Lap_wt; + } else{ + Lap_wt = (double *)malloc((5*(FDn+1))*sizeof(double)); + Lap_stencil = Lap_wt+5; + //nonCart2Cart_coord(pSPARC, &delta_x, &delta_y, &delta_z); } + Lap_stencil_coef_compact(pSPARC, FDn, Lap_stencil, -inv_4PI); - /* calculate nonlocal force */ - // go over all atoms and find nonlocal force components - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 3; - count = 0; atom_index = 0; - double spn_fac; - - - for(spn_i = 0; spn_i < nspin; spn_i++) { - atom_index = 0; - spn_fac = 2.0/pSPARC->Nspin * 2.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - int lloc = pSPARC->localPsd[ityp]; - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - fJ_x = fJ_y = fJ_z = 0.0; - //alpha_J = alpha + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jx = beta_x + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jy = beta_y + pSPARC->IP_displ[atom_index]*ncol; - //beta_Jz = beta_z + pSPARC->IP_displ[atom_index]*ncol; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*pSPARC->Nstates+n]; - val2_x = val2_y = val2_z = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == lloc) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - val_x = val_y = val_z = 0.0; - for (m = -l; m <= l; m++) { - val_x += alpha[count] * beta_x[count]; - val_y += alpha[count] * beta_y[count]; - val_z += alpha[count] * beta_z[count]; - count++; - } - val2_x += val_x * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_y += val_y * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_z += val_z * pSPARC->psd[ityp].Gamma[ldispl+np]; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - fJ_x += val2_x * g_nk; - fJ_y += val2_y * g_nk; - fJ_z += val2_z * g_nk; - } - - force_nloc[atom_index*3 ] -= spn_fac * fJ_x; - force_nloc[atom_index*3+1] -= spn_fac * fJ_y; - force_nloc[atom_index*3+2] -= spn_fac * fJ_z; - atom_index++; - } - } - } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } + // Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; + DMnx = pSPARC->Nx_d; DMny = pSPARC->Ny_d; // DMnz = pSPARC->Nz_d; + DMnd = pSPARC->Nd_d; - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + // initialize force components to zero + for (i = 0; i < 3 * pSPARC->n_atom; i++) { + pSPARC->forces[i] = 0.0; } -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif + // Create indices for laplacian + pshifty_ex = (int *)malloc( (FDn+1) * sizeof(int)); + pshiftz_ex = (int *)malloc( (FDn+1) * sizeof(int)); - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; - } + if (pshifty_ex == NULL || pshiftz_ex == NULL) { + printf("\nMemory allocation failed in local forces!\n"); + exit(EXIT_FAILURE); } - free(force_nloc); - free(alpha); -} - - -/** - * @brief Calculate nonlocal force components with kpts. - */ -void Calculate_nonlocal_forces_kpt_linear(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, k, n, np, ldispl, ndc, ityp, iat, ncol, DMnd, dim, atom_index, count, l, m, lmax, kpt, Nk, size_k, spn_i, nspin, size_s; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; - double _Complex *alpha, *beta, *x_ptr, *dx_ptr, *x_rc, *dx_rc, *x_rc_ptr, *dx_rc_ptr, *beta_x, *beta_y, *beta_z; - double *force_nloc, fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk; - - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, sizeof(double _Complex)); - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, kpt_vec, x0_i, y0_i, z0_i; - double _Complex bloch_fac, a, b; + // find gradient of phi + double *Dphi_x, *Dphi_y, *Dphi_z, *DVc_x, *DVc_y, *DVc_z; + Dphi_x = (double *)malloc( DMnd * sizeof(double)); + Dphi_y = (double *)malloc( DMnd * sizeof(double)); + Dphi_z = (double *)malloc( DMnd * sizeof(double)); + DVc_x = (double *)malloc( DMnd * sizeof(double)); + DVc_y = (double *)malloc( DMnd * sizeof(double)); + DVc_z = (double *)malloc( DMnd * sizeof(double)); -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces\n"); -#endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - a = bloch_fac * pSPARC->dV; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - /* first find inner product , here we calculate instead */ - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - // x_rc[n*ndc+i] = pSPARC->Xorb[n*DMnd+pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]]; - //printf("grid_pos % d\n", pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } - } - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &a, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - x_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiply dV to get inner-product - //cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, ncol, pSPARC->nlocProj[ityp].nproj, ndc, pSPARC->dV, x_rc, ndc, - // pSPARC->nlocProj[ityp].Chi[iat], ndc, 1.0, alpha+pSPARC->IP_displ[atom_index]*ncol, ncol); // this calculates - free(x_rc); - } - } - count++; - } - } - - /* find inner product */ - for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, dim, &kpt_vec, pSPARC->dmcomm); - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * (dim + 1) + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - //lmax = pSPARC->psd[ityp].lmax; - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb_kpt + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - dx_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - - free(dx_rc); - } - } - count++; - } - } - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - /* calculate nonlocal force */ - // go over all atoms and find nonlocal force components - int Ns = pSPARC->Nstates; - double kpt_spn_fac; - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 3; - count = 0; - - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - kpt_spn_fac = (2.0/pSPARC->Nspin) * 2.0 * pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - atom_index = 0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - int lloc = pSPARC->localPsd[ityp]; - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - fJ_x = fJ_y = fJ_z = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - val2_x = val2_y = val2_z = 0.0; - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == lloc) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - val_x = val_y = val_z = 0.0; - for (m = -l; m <= l; m++) { - val_x += creal(alpha[count]) * creal(beta_x[count]) - cimag(alpha[count]) * cimag(beta_x[count]); - val_y += creal(alpha[count]) * creal(beta_y[count]) - cimag(alpha[count]) * cimag(beta_y[count]); - val_z += creal(alpha[count]) * creal(beta_z[count]) - cimag(alpha[count]) * cimag(beta_z[count]); - count++; - } - val2_x += val_x * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_y += val_y * pSPARC->psd[ityp].Gamma[ldispl+np]; - val2_z += val_z * pSPARC->psd[ityp].Gamma[ldispl+np]; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - fJ_x += val2_x * g_nk; - fJ_y += val2_y * g_nk; - fJ_z += val2_z * g_nk; - } - force_nloc[atom_index*3 ] -= kpt_spn_fac * fJ_x; - force_nloc[atom_index*3+1] -= kpt_spn_fac * fJ_y; - force_nloc[atom_index*3+2] -= kpt_spn_fac * fJ_z; - atom_index++; - } - } - } - } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; - } - } - - free(force_nloc); - free(alpha); -} - - - -/** - * @brief Calculate local force components. - */ -void Calculate_local_forces(SPARC_OBJ *pSPARC) -{ - if (pSPARC->CyclixFlag) { - Calculate_local_forces_cyclix(pSPARC); - } else { - Calculate_local_forces_linear(pSPARC); - } -} - - - -/** - * @brief Calculate local force components - */ -void Calculate_local_forces_linear(SPARC_OBJ *pSPARC) -{ - if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; // consider broadcasting the force components or force residual - - int ityp, iat, i, j, k, p, ip, jp, kp, i_DM, j_DM, k_DM, FDn, count, count_interp, - DMnx, DMny, DMnd, nx, ny, nz, nd, nxp, nyp, nzp, nd_ex, - icor, jcor, kcor, atom_index, *ind_interp, dK, dJ, dI; - double x0_i, y0_i, z0_i, x0_i_shift, y0_i_shift, z0_i_shift, x, y, z, *R, - *VJ, *VJ_ref, *VcJ, - DVcJ_x_val, DVcJ_y_val, DVcJ_z_val, force_x, force_y, force_z, force_corr_x, - force_corr_y, force_corr_z, *R_interp, *VJ_interp; - double inv_4PI = 0.25 / M_PI, w2_diag, rchrg; - int *pshifty_ex, *pshiftz_ex; - int rank; - MPI_Comm_rank(pSPARC->dmcomm_phi, &rank); -#ifdef DEBUG - if (!rank) printf("Start calculating local components of forces ...\n"); -#endif - double t1, t2, t_sort = 0.0; - double *Lap_wt, *Lap_stencil; - - FDn = pSPARC->order / 2; - w2_diag = (pSPARC->D2_stencil_coeffs_x[0] + pSPARC->D2_stencil_coeffs_y[0] + pSPARC->D2_stencil_coeffs_z[0]) * -inv_4PI; - if(pSPARC->cell_typ == 0){ - Lap_wt = (double *)malloc((3*(FDn+1))*sizeof(double)); - Lap_stencil = Lap_wt; - } else{ - Lap_wt = (double *)malloc((5*(FDn+1))*sizeof(double)); - Lap_stencil = Lap_wt+5; - //nonCart2Cart_coord(pSPARC, &delta_x, &delta_y, &delta_z); - } - Lap_stencil_coef_compact(pSPARC, FDn, Lap_stencil, -inv_4PI); - - // Nx = pSPARC->Nx; Ny = pSPARC->Ny; Nz = pSPARC->Nz; - DMnx = pSPARC->Nx_d; DMny = pSPARC->Ny_d; // DMnz = pSPARC->Nz_d; - DMnd = pSPARC->Nd_d; - - // initialize force components to zero - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] = 0.0; - } - - // Create indices for laplacian - pshifty_ex = (int *)malloc( (FDn+1) * sizeof(int)); - pshiftz_ex = (int *)malloc( (FDn+1) * sizeof(int)); - - if (pshifty_ex == NULL || pshiftz_ex == NULL) { - printf("\nMemory allocation failed in local forces!\n"); - exit(EXIT_FAILURE); - } - - // find gradient of phi - double *Dphi_x, *Dphi_y, *Dphi_z, *DVc_x, *DVc_y, *DVc_z; - Dphi_x = (double *)malloc( DMnd * sizeof(double)); - Dphi_y = (double *)malloc( DMnd * sizeof(double)); - Dphi_z = (double *)malloc( DMnd * sizeof(double)); - DVc_x = (double *)malloc( DMnd * sizeof(double)); - DVc_y = (double *)malloc( DMnd * sizeof(double)); - DVc_z = (double *)malloc( DMnd * sizeof(double)); - - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_z, 2, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DVc_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_z, DMnd, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->Vc, DMnd, DVc_z, DMnd, 2, pSPARC->dmcomm_phi); for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { rchrg = pSPARC->psd[ityp].RadialGrid[pSPARC->psd[ityp].size-1]; @@ -774,12 +255,6 @@ void Calculate_local_forces_linear(SPARC_OBJ *pSPARC) pshiftz_ex[p] = pshifty_ex[p] * nyp; } - // number of finite-difference nodes in each direction of extended rb (+ order) region - //nx2p = nxp + pSPARC->order; - //ny2p = nyp + pSPARC->order; - //nz2p = nzp + pSPARC->order; - //nd_2ex = nx2p * ny2p * nz2p; // total number of nodes - // radii^2 of the finite difference grids of the FDn-extended-rb-region R = (double *)malloc(sizeof(double) * nd_ex); if (R == NULL) { @@ -1204,7 +679,7 @@ void Calculate_forces_xc_linear(SPARC_OBJ *pSPARC, double *forces_xc) { if (pSPARC->cell_typ != 0) nonCart2Cart_grad(pSPARC, &drhocJ_x_val, &drhocJ_y_val, &drhocJ_z_val); double Vxc_val; - if (pSPARC->Nspin == 1) + if (pSPARC->spin_typ == 0) Vxc_val = Vxc[ishift_DM]; else Vxc_val = 0.5 * (Vxc[ishift_DM] + Vxc[pSPARC->Nd_d+ishift_DM]); @@ -1232,3 +707,717 @@ void Calculate_forces_xc_linear(SPARC_OBJ *pSPARC, double *forces_xc) { free(pshifty_ex); free(pshiftz_ex); } + + +/** + * @brief Calculate nonlocal force components. + */ +void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC) +{ + if (pSPARC->SQFlag == 1) { + Calculate_nonlocal_forces_SQ(pSPARC); + } else if (pSPARC->isGammaPoint) { + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_forces_linear(pSPARC); + } else + #endif + { + Calculate_nonlocal_forces_linear(pSPARC); + } + } else { + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_forces_kpt(pSPARC); + } else + #endif + { + Calculate_nonlocal_forces_kpt(pSPARC); + } + } +} + +/** + * @brief Calculate nonlocal force components - gamma point + */ +void Calculate_nonlocal_forces_linear(SPARC_OBJ *pSPARC) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + int i, ncol, DMnd, DMndsp, spinor, Nspinor, dim, size_k; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + size_k = DMndsp * ncol; + + double *force_nloc, *alpha, *beta, *beta_x, *beta_y, *beta_z; + force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); + alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 4, sizeof(double)); + +#ifdef DEBUG + if (!rank) printf("Start Calculating nonlocal forces\n"); +#endif + + beta = alpha; + Compute_Integral_psi_Chi(pSPARC, beta, pSPARC->Xorb); + + /* find inner product */ + if (pSPARC->CyclixFlag) { + double *Y2 = (double *)calloc( size_k, sizeof(double)); + // first do dx and dy + for (spinor = 0; spinor < Nspinor; spinor++) { + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, pSPARC->Yorb+spinor*DMnd, DMndsp, 0, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, Y2+spinor*DMnd, DMndsp, 1, pSPARC->dmcomm); + } + beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor; + beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 2; + Compute_Integral_Chi_Dpsixy_cyclix(pSPARC, pSPARC->Yorb, Y2, beta_x, beta_y); + + // then do dz + for (spinor = 0; spinor < Nspinor; spinor++) { + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, pSPARC->Yorb+spinor*DMnd, DMndsp, 2, pSPARC->dmcomm); + } + beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 3; + Compute_Integral_Chi_Dpsiz_cyclix(pSPARC, pSPARC->Yorb, beta_z); + free(Y2); + } else { + for (dim = 0; dim < 3; dim++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, pSPARC->Yorb+spinor*DMnd, DMndsp, dim, pSPARC->dmcomm); + } + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (dim + 1); + Compute_Integral_Chi_Dpsi(pSPARC, pSPARC->Yorb, beta); + } + } + + if (pSPARC->npNd > 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + } + + /* calculate nonlocal force */ + Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha); + free(alpha); + + // sum over all spin + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + // sum over all bands + if (pSPARC->npband > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + } + +#ifdef DEBUG + if (!rank) { + printf("force_nloc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); + } + } + if (!rank) { + printf("force_loc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); + } + } +#endif + + if (!rank) { + for (i = 0; i < 3 * pSPARC->n_atom; i++) { + pSPARC->forces[i] += force_nloc[i]; + } + } + + free(force_nloc); +} + +/** + * @brief Calculate for spinor force + */ +void Compute_Integral_psi_Chi(SPARC_OBJ *pSPARC, double *beta, double *Xorb) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, *IP_displ, spinorshift; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double *x_ptr, *x_rc, *x_rc_ptr; + IP_displ = pSPARC->IP_displ; + double alpha = (pSPARC->CyclixFlag) ? 1 : pSPARC->dV; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + double **Chi = (pSPARC->CyclixFlag) ? pSPARC->nlocProj[ityp].Chi_cyclix : pSPARC->nlocProj[ityp].Chi; + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + x_rc = (double *)malloc( ndc * ncol * sizeof(double)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + /* first find inner product , here we calculate instead */ + for (spinor = 0; spinor < Nspinor; spinor++) { + for (n = 0; n < ncol; n++) { + x_ptr = Xorb + n * DMndsp + spinor * DMnd; + x_rc_ptr = x_rc + n * ndc; + for (i = 0; i < ndc; i++) { + *(x_rc_ptr + i) = *(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + } + } + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, alpha, Chi[iat], ndc, + x_rc, ndc, 1.0, beta+spinorshift+IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiply dV to get inner-product + } + free(x_rc); + } + } +} + +/** + * @brief Calculate for spinor force + */ +void Compute_Integral_Chi_Dpsi(SPARC_OBJ *pSPARC, double *dpsi, double *beta) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + double *dx_ptr, *dx_rc, *dx_rc_ptr; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + for (n = 0; n < ncol; n++) { + dx_ptr = dpsi + n * DMndsp + spinor * DMnd; + dx_rc_ptr = dx_rc + n * ndc; + for (i = 0; i < ndc; i++) { + *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + } + } + int spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, + dx_rc, ndc, 1.0, beta+spinorshift+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); + } + free(dx_rc); + } + } +} + +/** + * @brief Compute nonlocal forces using stored integrals + */ +void Compute_force_nloc_by_integrals(SPARC_OBJ *pSPARC, double *force_nloc, double *alpha) +{ + int n, np, ldispl, ityp, iat, ncol, atom_index, count, l, m, lmax; + int spinor, Nspinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Nspinor = pSPARC->Nspinor_spincomm; + + double *beta_x, *beta_y, *beta_z; + double fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk; + + // go over all atoms and find nonlocal force components + int Ns = pSPARC->Nstates; + beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor; + beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor * 2; + beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor * 3; + + count = 0; + for (spinor = 0; spinor < Nspinor; spinor++) { + atom_index = 0; + double spn_fac = pSPARC->occfac * 2.0; + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + int lloc = pSPARC->localPsd[ityp]; + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + fJ_x = fJ_y = fJ_z = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; + val2_x = val2_y = val2_z = 0.0; + ldispl = 0; + for (l = 0; l <= lmax; l++) { + // skip the local l + if (l == lloc) { + ldispl += pSPARC->psd[ityp].ppl[l]; + continue; + } + for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { + val_x = val_y = val_z = 0.0; + for (m = -l; m <= l; m++) { + val_x += alpha[count] * beta_x[count]; + val_y += alpha[count] * beta_y[count]; + val_z += alpha[count] * beta_z[count]; + count++; + } + val2_x += val_x * pSPARC->psd[ityp].Gamma[ldispl+np]; + val2_y += val_y * pSPARC->psd[ityp].Gamma[ldispl+np]; + val2_z += val_z * pSPARC->psd[ityp].Gamma[ldispl+np]; + } + ldispl += pSPARC->psd[ityp].ppl[l]; + } + fJ_x += val2_x * g_nk; + fJ_y += val2_y * g_nk; + fJ_z += val2_z * g_nk; + } + + force_nloc[atom_index*3 ] -= spn_fac * fJ_x; + force_nloc[atom_index*3+1] -= spn_fac * fJ_y; + force_nloc[atom_index*3+2] -= spn_fac * fJ_z; + atom_index++; + } + } + } +} + + +/** + * @brief Calculate nonlocal force components with kpts + */ +void Calculate_nonlocal_forces_kpt(SPARC_OBJ *pSPARC) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + int i, ncol, DMnd, dim, kpt, Nk; + int spinor, Nspinor, DMndsp, size_k; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + Nk = pSPARC->Nkpts_kptcomm; + size_k = DMndsp * ncol; + + double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *betax, *betay, *betaz; + alpha = alpha_so1 = alpha_so2 = NULL; + double *force_nloc; + + // alpha stores integral in order: Nstate ,image, type, kpt, spin + alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + if (pSPARC->SOC_Flag == 1) { + alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + } + + force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); + double k1, k2, k3, kpt_vec[3]; + + // Comment: all these changes are made for calculating Dpsi only for one time +#ifdef DEBUG + if (!rank) printf("Start Calculating nonlocal forces for spinor wavefunctions...\n"); +#endif + + for(kpt = 0; kpt < Nk; kpt++) { + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO2"); + } + + /* find inner product */ + if (pSPARC->CyclixFlag) { + double _Complex *Y2 = (double _Complex *)calloc( size_k, sizeof(double _Complex)); + for(kpt = 0; kpt < Nk; kpt++) { + kpt_vec[0] = k1 = pSPARC->k1_loc[kpt]; + kpt_vec[1] = k2 = pSPARC->k2_loc[kpt]; + kpt_vec[2] = k3 = pSPARC->k3_loc[kpt]; + // first do dx and dy + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction x + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + pSPARC->Yorb_kpt+spinor*DMnd, DMndsp, 0, kpt_vec, pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + Y2+spinor*DMnd, DMndsp, 1, kpt_vec, pSPARC->dmcomm); + } + betax = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + betay = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * 2 + kpt); + Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, kpt, "SC"); + if (pSPARC->SOC_Flag == 1) { + betax = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + betay = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * 2 + kpt); + Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, kpt, "SO1"); + betax = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); + betay = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * 2 + kpt); + Compute_Integral_Chi_Dpsixy_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, Y2, betax, betay, kpt, "SO2"); + } + + // then do dz + for (spinor = 0; spinor < Nspinor; spinor++) { + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + pSPARC->Yorb_kpt+spinor*DMnd, DMndsp, 2, kpt_vec, pSPARC->dmcomm); + } + betaz = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * 3 + kpt); + Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, kpt, "SC"); + if (pSPARC->SOC_Flag == 1) { + betaz = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * 3 + kpt); + Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, kpt, "SO1"); + betaz = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * 3 + kpt); + Compute_Integral_Chi_Dpsiz_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, betaz, kpt, "SO2"); + } + } + free(Y2); + } else { + for (dim = 0; dim < 3; dim++) { + for(kpt = 0; kpt < Nk; kpt++) { + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + *kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + pSPARC->Yorb_kpt+spinor*DMnd, DMndsp, dim, kpt_vec, pSPARC->dmcomm); + } + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * (dim + 1) + kpt); + Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * (dim + 1) + kpt); + Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * (dim + 1) + kpt); + Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, "SO2"); + } + } + } + + + if (pSPARC->npNd > 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + if (pSPARC->SOC_Flag == 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + } + } + + Compute_force_nloc_by_integrals_kpt(pSPARC, force_nloc, alpha, "SC"); + free(alpha); + if (pSPARC->SOC_Flag == 1) { + Compute_force_nloc_by_integrals_kpt(pSPARC, force_nloc, alpha_so1, "SO1"); + Compute_force_nloc_by_integrals_kpt(pSPARC, force_nloc, alpha_so2, "SO2"); + free(alpha_so1); + free(alpha_so2); + } + + // sum over all spin + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + // sum over all kpoints + if (pSPARC->npkpt > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } + + // sum over all bands + if (pSPARC->npband > 1) { + MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + } + +#ifdef DEBUG + if (!rank) { + printf("force_nloc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); + } + } + if (!rank) { + printf("force_loc = \n"); + for (i = 0; i < pSPARC->n_atom; i++) { + printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); + } + } +#endif + + if (!rank) { + for (i = 0; i < 3 * pSPARC->n_atom; i++) { + pSPARC->forces[i] += force_nloc[i]; + } + } + free(force_nloc); +} + + +/** + * @brief Calculate for spinor force + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_Integral_psi_Chi_kpt(SPARC_OBJ *pSPARC, double _Complex *beta, double _Complex *Xorb_kpt, int kpt, char *option) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, nproj, spinorshift, *IP_displ; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double _Complex *x_ptr, *x_rc, *x_rc_ptr; + + double Lx = pSPARC->range_x; + double Ly = pSPARC->range_y; + double Lz = pSPARC->range_z; + double k1, k2, k3, theta, x0_i, y0_i, z0_i; + double _Complex bloch_fac, a, b, **Chi = NULL; + + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; + if (!strcmpi(option, "SC")) + Chi = (pSPARC->CyclixFlag) ? pSPARC->nlocProj[ityp].Chi_c_cyclix : pSPARC->nlocProj[ityp].Chi_c; + else if (!strcmpi(option, "SO1")) + Chi = (pSPARC->CyclixFlag) ? pSPARC->nlocProj[ityp].Chisowt0_cyclix : pSPARC->nlocProj[ityp].Chisowt0; + + if (! nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; + y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); + bloch_fac = cos(theta) - sin(theta) * I; + a = (pSPARC->CyclixFlag) ? bloch_fac : (bloch_fac * pSPARC->dV); + b = 1.0; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + /* first find inner product , here we calculate instead */ + for (spinor = 0; spinor < Nspinor; spinor++) { + if (!strcmpi(option, "SO2")) { + if (pSPARC->CyclixFlag) + Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtl_cyclix : pSPARC->nlocProj[ityp].Chisowtnl_cyclix; + else + Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtl : pSPARC->nlocProj[ityp].Chisowtnl; + } + for (n = 0; n < ncol; n++) { + x_ptr = Xorb_kpt + n * DMndsp + spinor * DMnd; + x_rc_ptr = x_rc + n * ndc; + for (i = 0; i < ndc; i++) { + *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); + } + } + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, nproj, ncol, ndc, &a, Chi[iat], ndc, + x_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); // multiply dV to get inner-product + } + free(x_rc); + } + } +} + + + +/** + * @brief Calculate for spinor force + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_Integral_Chi_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int kpt, char *option) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift, *IP_displ, nproj, ispinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double _Complex *dx_ptr, *dx_rc, *dx_rc_ptr; + double Lx = pSPARC->range_x; + double Ly = pSPARC->range_y; + double Lz = pSPARC->range_z; + double k1, k2, k3, theta, x0_i, y0_i, z0_i; + double _Complex bloch_fac, b, **Chi = NULL; + + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; + if (!strcmpi(option, "SC")) + Chi = pSPARC->nlocProj[ityp].Chi_c; + else if (!strcmpi(option, "SO1")) + Chi = pSPARC->nlocProj[ityp].Chisowt0; + + if (! nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; + y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); + bloch_fac = cos(theta) + sin(theta) * I; + b = 1.0; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + if (!strcmpi(option, "SO2")) + Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; + ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; + + for (n = 0; n < ncol; n++) { + dx_ptr = dpsi + n * DMndsp + ispinor * DMnd; + dx_rc_ptr = dx_rc + n * ndc; + for (i = 0; i < ndc; i++) { + *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + } + } + + /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized + * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to + * recover the actual value. Considering this, we only multiply dV in one of the inner product + * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). + */ + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, + dx_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); + } + free(dx_rc); + } + } +} + + +/** + * @brief Compute nonlocal forces using stored integrals + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_force_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *force_nloc, double _Complex *alpha, char *option) +{ + int k, n, np, ldispl, ityp, iat, ncol, atom_index, count, l, m, lmax, Nk; + int spinor, Nspinor, l_start, mexclude, ppl, *IP_displ; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; + + double _Complex *beta_x, *beta_y, *beta_z; + double fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk, scaled_gamma_Jl = 0; + + // go over all atoms and find nonlocal force components + int Ns = pSPARC->Nstates; + double kpt_spn_fac; + + l_start = !strcmpi(option, "SC") ? 0 : 1; + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + beta_x = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*Nspinor; + beta_y = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*Nspinor * 2; + beta_z = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*Nspinor * 3; + + count = 0; + for (k = 0; k < Nk; k++) { + kpt_spn_fac = pSPARC->occfac * 2.0 * pSPARC->kptWts_loc[k] / pSPARC->Nkpts; + for (spinor = 0; spinor < Nspinor; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; + atom_index = 0; + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + int lloc = pSPARC->localPsd[ityp]; + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + fJ_x = fJ_y = fJ_z = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n]; + val2_x = val2_y = val2_z = 0.0; + ldispl = 0; + for (l = l_start; l <= lmax; l++) { + mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); + ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; + + // skip the local l + if (l == lloc) { + ldispl += ppl; + continue; + } + for (np = 0; np < ppl; np++) { + // val_x = val_y = val_z = 0.0; + for (m = -l; m <= l; m++) { + if (m == mexclude) continue; + if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + + val_x = creal(alpha[count]) * creal(beta_x[count]) - cimag(alpha[count]) * cimag(beta_x[count]); + val_y = creal(alpha[count]) * creal(beta_y[count]) - cimag(alpha[count]) * cimag(beta_y[count]); + val_z = creal(alpha[count]) * creal(beta_z[count]) - cimag(alpha[count]) * cimag(beta_z[count]); + val2_x += scaled_gamma_Jl * val_x; + val2_y += scaled_gamma_Jl * val_y; + val2_z += scaled_gamma_Jl * val_z; + + count++; + } + } + ldispl += ppl; + } + fJ_x += val2_x * g_nk; + fJ_y += val2_y * g_nk; + fJ_z += val2_z * g_nk; + } + force_nloc[atom_index*3 ] -= kpt_spn_fac * fJ_x; + force_nloc[atom_index*3+1] -= kpt_spn_fac * fJ_y; + force_nloc[atom_index*3+2] -= kpt_spn_fac * fJ_z; + atom_index++; + } + } + } + } +} + + + +/** + * @brief Symmetrize the force components so that sum of forces is zero. + */ +void Symmetrize_forces(SPARC_OBJ *pSPARC) +{ + // consider broadcasting the force components or force residual + if (pSPARC->dmcomm_phi == MPI_COMM_NULL) return; + int i, n_atom; + double shift_fx, shift_fy, shift_fz; + shift_fx = shift_fy = shift_fz = 0.0; + + n_atom = pSPARC->n_atom; + for (i = 0; i < n_atom; i++) { + shift_fx += pSPARC->forces[i*3]; + shift_fy += pSPARC->forces[i*3+1]; + shift_fz += pSPARC->forces[i*3+2]; + } + + shift_fx /= n_atom; + shift_fy /= n_atom; + shift_fz /= n_atom; + + if (pSPARC->CyclixFlag) { + // Do not symmetrize forces in x-y plane for cyclix systems (TODO: But do symmetrize if all the atoms are taken into account) + shift_fx = 0.0; + shift_fy = 0.0; + } + for (i = 0; i < n_atom; i++) { + pSPARC->forces[i*3] -= shift_fx; + pSPARC->forces[i*3+1] -= shift_fy; + pSPARC->forces[i*3+2] -= shift_fz; + } +} \ No newline at end of file diff --git a/src/gradVecRoutines.c b/src/gradVecRoutines.c index 43babc78..80d4ccbf 100644 --- a/src/gradVecRoutines.c +++ b/src/gradVecRoutines.c @@ -31,8 +31,8 @@ * the multiplication together. TODO: think of a more efficient way! */ void Gradient_vectors_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, - double *Dx, const int dir, MPI_Comm comm) + const int ncol, const double c, const double *x, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm) { int nproc; MPI_Comm_size(comm, &nproc); @@ -44,10 +44,10 @@ void Gradient_vectors_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM dims[0] = dims[1] = dims[2] = 1; if (pSPARC->CyclixFlag) { - Gradient_vectors_dir_cyclix(pSPARC, DMnd, DMVertices, ncol, c, x, Dx, dir, comm, dims); + Gradient_vectors_dir_cyclix(pSPARC, DMnd, DMVertices, ncol, c, x, ldi, Dx, ldo, dir, comm, dims); } else { for (int i = 0; i < ncol; i++) - Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, x+i*(unsigned)DMnd, Dx+i*(unsigned)DMnd, dir, comm, dims); + Gradient_vec_dir(pSPARC, DMnd, DMVertices, 1, c, x+i*(unsigned)ldi, ldi, Dx+i*(unsigned)ldo, ldo, dir, comm, dims); } } @@ -59,8 +59,8 @@ void Gradient_vectors_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM * @param dir Direction of derivatives to take: 0 -- x-dir, 1 -- y-dir, 2 -- z-dir */ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, - double *Dx, const int dir, MPI_Comm comm, const int* dims) + const int ncol, const double c, const double *x, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm, const int* dims) { int nproc = dims[0] * dims[1] * dims[2]; int periods[3]; @@ -74,7 +74,7 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert isDir[0] = (int)(dir == 0); isDir[1] = (int)(dir == 1); isDir[2] = (int)(dir == 2); exDir[0] = isDir[0] * FDn; exDir[1] = isDir[1] * FDn; exDir[2] = isDir[2] * FDn; - // The user has to make sure DMnd = DMnx * DMny * DMnz + // The user has to make sure DMnd = DMnx * DMny * DMnz * Nspinor_spincomm int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; @@ -132,7 +132,7 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert // if dims[i] < 3 and periods[i] == 1, switch send buffer for left and right neighbors nbrcount = nbr_i + (1 - 2 * (nbr_i % 2)) * (int)(dims[nbr_i / 2] < 3 && periods[nbr_i / 2]); for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -188,15 +188,15 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert int DMnz_exDir = DMnz+exDir[2]; int DMny_exDir = DMny+exDir[1]; int DMnx_exDir = DMnx+exDir[0]; - count = 0; for (n = 0; n < ncol; n++){ nshift = n * DMnd_ex; + count = 0; for (k = exDir[2]; k < DMnz_exDir; k++){ kshift = nshift + k * DMnxny_ex; for (j = exDir[1]; j < DMny_exDir; j++){ jshift = kshift + j * DMnx_ex; for (i = exDir[0]; i < DMnx_exDir; i++){ - x_ex[jshift+i] = x[count++]; // this saves index calculation time + x_ex[jshift+i] = x[count++ + n*ldi]; // this saves index calculation time } } } @@ -270,15 +270,9 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert for (nbr_i = dir * 2; nbr_i < dir * 2 + 2; nbr_i++) { // if dims[i] < 3 and periods[i] == 1, switch send buffer for left and right neighbors nbrcount = nbr_i + (1 - 2 * (nbr_i % 2)); // * (int)(dims[nbr_i / 2] < 3 && periods[nbr_i / 2]); - //bc = periods[nbr_i / 2]; - //for (n = 0; n < ncol; n++) - // for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++) - // for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++) - // for (i = istart[nbrcount], ip = istart_in[nbr_i]; i < iend[nbrcount]; i++, ip++) - // x_ex(n,ip,jp,kp) = X(n,i,j,k) * bc; if (periods[nbr_i / 2]) { for (n = 0; n < ncol; n++){ - nshift = n * DMnd_ex; nshift1 = n * DMnd; + nshift = n * DMnd_ex; nshift1 = n * ldi; for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++){ kshift = nshift + kp * DMnxny_ex; kshift1 = nshift1 + k * DMnxny; for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++){ @@ -308,7 +302,7 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert // calculate dx for (n = 0; n < ncol; n++) { - Calc_DX(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, DMny, 0, DMnz, exDir[0], exDir[1], exDir[2], D1_stencil_coeffs_dim, w1_diag); } diff --git a/src/gradVecRoutinesKpt.c b/src/gradVecRoutinesKpt.c index 58a32591..ca6dce91 100644 --- a/src/gradVecRoutinesKpt.c +++ b/src/gradVecRoutinesKpt.c @@ -33,8 +33,8 @@ * the multiplication together. TODO: think of a more efficient way! */ void Gradient_vectors_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *x, - double _Complex *Dx, const int dir, const double *kpt_vec, MPI_Comm comm) + const int ncol, const double c, const double _Complex *x, const int ldi, + double _Complex *Dx, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm) { int nproc; MPI_Comm_size(comm, &nproc); @@ -46,10 +46,10 @@ void Gradient_vectors_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int dims[0] = dims[1] = dims[2] = 1; if (pSPARC->CyclixFlag) { - Gradient_vectors_dir_kpt_cyclix(pSPARC, DMnd, DMVertices, ncol, c, x, Dx, dir, kpt_vec, comm, dims); + Gradient_vectors_dir_kpt_cyclix(pSPARC, DMnd, DMVertices, ncol, c, x, ldi, Dx, ldo, dir, kpt_vec, comm, dims); } else { for (int i = 0; i < ncol; i++) - Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, x+i*(unsigned)DMnd, Dx+i*(unsigned)DMnd, dir, kpt_vec, comm, dims); + Gradient_vec_dir_kpt(pSPARC, DMnd, DMVertices, 1, c, x+i*(unsigned)ldi, ldi, Dx+i*(unsigned)ldo, ldo, dir, kpt_vec, comm, dims); } } @@ -61,8 +61,8 @@ void Gradient_vectors_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int * @param dir Direction of derivatives to take: 0 -- x-dir, 1 -- y-dir, 2 -- z-dir */ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *x, - double _Complex *Dx, const int dir, const double *kpt_vec, MPI_Comm comm, const int* dims) + const int ncol, const double c, const double _Complex *x, const int ldi, + double _Complex *Dx, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm, const int* dims) { int nproc = dims[0] * dims[1] * dims[2]; double cellsizes[3]; @@ -84,7 +84,7 @@ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM isDir[0] = (int)(dir == 0); isDir[1] = (int)(dir == 1); isDir[2] = (int)(dir == 2); exDir[0] = isDir[0] * FDn; exDir[1] = isDir[1] * FDn; exDir[2] = isDir[2] * FDn; - // The user has to make sure DMnd = DMnx * DMny * DMnz + // The user has to make sure DMnd = DMnx * DMny * DMnz * Nspinor_spincomm int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; @@ -141,7 +141,7 @@ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM // if dims[i] < 3 and periods[i] == 1, switch send buffer for left and right neighbors nbrcount = nbr_i + (1 - 2 * (nbr_i % 2)) * (int)(dims[nbr_i / 2] < 3 && periods[nbr_i / 2]); for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -193,15 +193,15 @@ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM int DMnz_exDir = DMnz+exDir[2]; int DMny_exDir = DMny+exDir[1]; int DMnx_exDir = DMnx+exDir[0]; - count = 0; for (n = 0; n < ncol; n++){ nshift = n * DMnd_ex; + count = 0; for (k = exDir[2]; k < DMnz_exDir; k++){ kshift = nshift + k * DMnxny_ex; for (j = exDir[1]; j < DMny_exDir; j++){ jshift = kshift + j * DMnx_ex; for (i = exDir[0]; i < DMnx_exDir; i++){ - x_ex[jshift+i] = x[count++]; // this saves index calculation time + x_ex[jshift+i] = x[count++ + n*ldi]; // this saves index calculation time } } } @@ -302,7 +302,7 @@ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM ip_s, jp_s, kp_s, -exDir[0], -exDir[1], -exDir[2], DMVertices, gridsizes); double _Complex phase_factor = is_block_out ? phase_factors[nbr_i] : 1.0; for (n = 0; n < ncol; n++) { - nshift = n * DMnd_ex; nshift1 = n * DMnd; + nshift = n * DMnd_ex; nshift1 = n * ldi; for (k = k_s, kp = kp_s; k < k_e; k++, kp++) { kshift = nshift + kp * DMnxny_ex; kshift1 = nshift1 + k * DMnxny; for (j = j_s, jp = jp_s; j < j_e; j++, jp++) { @@ -332,7 +332,7 @@ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM // calculate dx for (n = 0; n < ncol; n++) { - Calc_DX_kpt(x_ex+n*DMnd_ex, Dx+n*DMnd, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, + Calc_DX_kpt(x_ex+n*DMnd_ex, Dx+n*ldo, FDn, pshift_ex, DMnx_ex, DMnx, DMnxny_ex, DMnxny, 0, DMnx, 0, DMny, 0, DMnz, exDir[0], exDir[1], exDir[2], D1_stencil_coeffs_dirs[dir], w1_diag); } diff --git a/src/hamiltonianVecRoutines.c b/src/hamiltonianVecRoutines.c index 48360f6a..ae892236 100644 --- a/src/hamiltonianVecRoutines.c +++ b/src/hamiltonianVecRoutines.c @@ -8,6 +8,7 @@ * Phanish Suryanarayana * Hua Huang * Edmond Chow + * Xin Jing * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. */ @@ -43,10 +44,10 @@ void Hamiltonian_vectors_mult( const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx, int spin, MPI_Comm comm + int ncol, double c, double *x, const int ldi, double *Hx, const int ldo, int spin, MPI_Comm comm ) { - unsigned i, j; + unsigned i; int nproc; MPI_Comm_size(comm, &nproc); @@ -62,13 +63,10 @@ void Hamiltonian_vectors_mult( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_orth( pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd, Hx+i*(unsigned)DMnd, comm, dims + x+i*(unsigned)ldi, ldi, Hx+i*(unsigned)ldo, ldo, comm, dims ); } - // Lap_plus_diag_vec_mult_orth( - // pSPARC, DMnd, DMVertices, ncol, -0.5, 1.0, c, Veff_loc, - // x, Hx, comm, dims - // ); // slower than the for loop above + // Lap_plus_diag_vec_mult_orth(.., ncol,..) slower than the for loop above } else { // non-orthogonal cell MPI_Comm comm2; if (comm == pSPARC->kptcomm_topo) @@ -79,39 +77,26 @@ void Hamiltonian_vectors_mult( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_nonorth( pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd, Hx+i*(unsigned)DMnd, comm, comm2, dims + x+i*(unsigned)ldi, ldi, Hx+i*(unsigned)ldo, ldo, comm, comm2, dims ); } } // adding Exact Exchange potential if ((pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0)){ - exact_exchange_potential((SPARC_OBJ *)pSPARC, x, ncol, DMnd, Hx, spin, comm); + exact_exchange_potential((SPARC_OBJ *)pSPARC, x, ldi, ncol, DMnd, Hx, ldo, spin, comm); } // adding metaGGA term if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) { - - int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; - int sg = pSPARC->spin_start_indx + spin; - double *vxcMGGA3_dm = (Lanczos_flag == 1) ? pSPARC->vxcMGGA3_loc_kptcomm : (pSPARC->vxcMGGA3_loc_dmcomm + sg*pSPARC->Nd_d_dmcomm); - double *mGGAterm = (double *)malloc(DMnd*ncol * sizeof(double)); - - compute_mGGA_term_hamil(pSPARC, x, ncol, DMnd, DMVertices, vxcMGGA3_dm, mGGAterm, spin, comm); - - for (i = 0; i < ncol; i++) { - for (j = 0; j < DMnd; j++) { - Hx[j+i*(unsigned)DMnd] -= 0.5*(mGGAterm[j+i*(unsigned)DMnd]); - } - } - free(mGGAterm); + mGGA_potential(pSPARC, x, ldi, ncol, DMnd, DMVertices, Hx, ldo, spin, comm); } // apply nonlocal projectors #ifdef USE_EVA_MODULE t1 = MPI_Wtime(); #endif - Vnl_vec_mult(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, x, Hx, comm); + Vnl_vec_mult(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, x, ldi, Hx, ldo, comm); #ifdef USE_EVA_MODULE t2 = MPI_Wtime(); EVA_buff_timer_add(0.0, 0.0, 0.0, 0.0, 0.0, t2 - t1); @@ -131,10 +116,10 @@ void Hamiltonian_vectors_mult( void Hamiltonian_vectors_mult_kpt( const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double _Complex *x, double _Complex *Hx, int spin, int kpt, MPI_Comm comm + int ncol, double c, double _Complex *x, const int ldi, double _Complex *Hx, const int ldo, int spin, int kpt, MPI_Comm comm ) { - unsigned i, j; + unsigned i; int nproc; MPI_Comm_size(comm, &nproc); @@ -144,137 +129,99 @@ void Hamiltonian_vectors_mult_kpt( MPI_Cart_get(comm, 3, dims, periods, my_coords); else dims[0] = dims[1] = dims[2] = 1; - - if (pSPARC->Nspinor == 1) { - // first find (-0.5 * Lap + Veff + c) * x - if (pSPARC->cell_typ == 0) { // orthogonal cell - for (i = 0; i < ncol; i++) { + int spinor; + + // first find (-0.5 * Lap + Veff + c) * x + if (pSPARC->cell_typ == 0) { // orthogonal cell + for (i = 0; i < ncol; i++) { + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + int shift = (pSPARC->spin_typ == 2) * spinor * DMnd; Lap_plus_diag_vec_mult_orth_kpt( - pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd, Hx+i*(unsigned)DMnd, comm, dims, kpt - ); - } - // Lap_plus_diag_vec_mult_orth( - // pSPARC, DMnd, DMVertices, ncol, -0.5, 1.0, c, Veff_loc, - // x, Hx, comm, dims - // ); // slower than the for loop above - } else { // non-orthogonal cell - MPI_Comm comm2; - if (comm == pSPARC->kptcomm_topo) - comm2 = pSPARC->kptcomm_topo_dist_graph; - else - comm2 = pSPARC->comm_dist_graph_psi; - - for (i = 0; i < ncol; i++) { - Lap_plus_diag_vec_mult_nonorth_kpt( - pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd, Hx+i*(unsigned)DMnd, comm, comm2, dims, kpt + pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc+shift, + x+i*(unsigned)ldi+spinor*DMnd, ldi, + Hx+i*(unsigned)ldo+spinor*DMnd, ldo, comm, dims, kpt ); } } + } else { // non-orthogonal cell + MPI_Comm comm2; + if (comm == pSPARC->kptcomm_topo) + comm2 = pSPARC->kptcomm_topo_dist_graph; + else + comm2 = pSPARC->comm_dist_graph_psi; - // adding Exact Exchange potential - if ((pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0)){ - exact_exchange_potential_kpt((SPARC_OBJ *)pSPARC, x, ncol, DMnd, Hx, spin, kpt, comm); - } - - // apply nonlocal projectors - #ifdef USE_EVA_MODULE - t1 = MPI_Wtime(); - #endif - - Vnl_vec_mult_kpt(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, x, Hx, kpt, comm); - - #ifdef USE_EVA_MODULE - t2 = MPI_Wtime(); - EVA_buff_timer_add(0.0, 0.0, 0.0, 0.0, 0.0, t2 - t1); - EVA_buff_rhs_add(0, ncol); - #endif - - // adding metaGGA term - if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) { - - int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; - int sg = pSPARC->spin_start_indx + spin; - double *vxcMGGA3_dm = (Lanczos_flag == 1) ? pSPARC->vxcMGGA3_loc_kptcomm : (pSPARC->vxcMGGA3_loc_dmcomm + sg*pSPARC->Nd_d_dmcomm); - double _Complex *mGGAterm = (double _Complex *)malloc(DMnd*ncol * sizeof(double _Complex)); - compute_mGGA_term_hamil_kpt(pSPARC, x, ncol, DMnd, DMVertices, vxcMGGA3_dm, mGGAterm, spin, kpt, comm); - for (i = 0; i < ncol; i++) { - for (j = 0; j < DMnd; j++) { - // Hx[j+i*(unsigned)DMnd] -= 0.5*(Dvxc3Dx_x[j] + Dvxc3Dx_y[j] + Dvxc3Dx_z[j]); - Hx[j+i*(unsigned)DMnd] -= 0.5*(mGGAterm[j+i*(unsigned)DMnd]); - } + for (i = 0; i < ncol; i++) { + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + int shift = (pSPARC->spin_typ == 2) * spinor * DMnd; + Lap_plus_diag_vec_mult_nonorth_kpt( + pSPARC, DMnd, DMVertices, 1, -0.5, 1.0, c, Veff_loc+shift, + x+i*(unsigned)ldi+spinor*DMnd, ldi, + Hx+i*(unsigned)ldo+spinor*DMnd, ldo, comm, comm2, dims, kpt + ); } - free(mGGAterm); } + } - } else if (pSPARC->Nspinor == 2) { + if (pSPARC->spin_typ == 2) { + // apply off-diagonal effective potenital in case of non-collinear + off_diagonal_effective_potential(pSPARC, DMnd, ncol, Veff_loc+2*DMnd, x, ldi, Hx, ldo); + } - // spin-orbit coupling - int spinor, DMndbyNspinor; - DMndbyNspinor = DMnd / pSPARC->Nspinor; + #ifdef USE_EVA_MODULE + t1 = MPI_Wtime(); + #endif - // first find (-0.5 * Lap + Veff + c) * x - if (pSPARC->cell_typ == 0) { // orthogonal cell - for (i = 0; i < ncol; i++) { - for (spinor = 0; spinor < pSPARC->Nspinor; spinor++) { - Lap_plus_diag_vec_mult_orth_kpt( - pSPARC, DMndbyNspinor, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd+spinor*DMndbyNspinor, - Hx+i*(unsigned)DMnd+spinor*DMndbyNspinor, comm, dims, kpt - ); - } - } - } else { // non-orthogonal cell - MPI_Comm comm2; - if (comm == pSPARC->kptcomm_topo) - comm2 = pSPARC->kptcomm_topo_dist_graph; - else - comm2 = pSPARC->comm_dist_graph_psi; - - for (i = 0; i < ncol; i++) { - for (spinor = 0; spinor < pSPARC->Nspinor; spinor++) { - Lap_plus_diag_vec_mult_nonorth_kpt( - pSPARC, DMndbyNspinor, DMVertices, 1, -0.5, 1.0, c, Veff_loc, - x+i*(unsigned)DMnd+spinor*DMndbyNspinor, - Hx+i*(unsigned)DMnd+spinor*DMndbyNspinor, comm, comm2, dims, kpt - ); - } - } - } + // apply nonlocal projectors + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + // Apply scalar-relativistic part + Vnl_vec_mult_kpt(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, + x+spinor*DMnd, ldi, Hx+spinor*DMnd, ldo, kpt, comm); + + if (pSPARC->SOC_Flag == 0) continue; + // Apply spin-orbit onto the same spinor + Vnl_vec_mult_SOC1(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, + x+spinor*DMnd, ldi, Hx+spinor*DMnd, ldo, spinor, kpt, comm); + + // Apply spin-orbit onto the opposite spinor + Vnl_vec_mult_SOC2(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, + x+(1-spinor)*DMnd, ldi, Hx+spinor*DMnd, ldo, spinor, kpt, comm); + } - // TODO: implement exact exchange with spin-orbit coupling. Should be easy. - // adding Exact Exchange potential - // if (pSPARC->usefock > 1){ - // exact_exchange_potential_kpt((SPARC_OBJ *)pSPARC, x, ncol, DMnd, Hx, spin, kpt, comm); - // } + #ifdef USE_EVA_MODULE + t2 = MPI_Wtime(); + EVA_buff_timer_add(0.0, 0.0, 0.0, 0.0, 0.0, t2 - t1); + EVA_buff_rhs_add(0, ncol); + #endif - #ifdef USE_EVA_MODULE - t1 = MPI_Wtime(); - #endif + // apply Exact Exchange potential + if ((pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0)) { + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + exact_exchange_potential_kpt((SPARC_OBJ *)pSPARC, x+spinor*DMnd, ldi, ncol, DMnd, Hx+spinor*DMnd, ldo, spinor+spin, kpt, comm); + } + } - // apply nonlocal projectors - for (spinor = 0; spinor < pSPARC->Nspinor; spinor++) { - // Apply scalar-relativistic part - Vnl_vec_mult_kpt(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, - x+spinor*DMndbyNspinor, Hx+spinor*DMndbyNspinor, kpt, comm); + // apply metaGGA term + if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) { + for (spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + mGGA_potential_kpt(pSPARC, x+spinor*DMnd, ldi, ncol, DMnd, DMVertices, Hx+spinor*DMnd, ldo, spinor+spin, kpt, comm); + } + } +} - // Apply spin-orbit onto the same spinor - Vnl_vec_mult_SOC1(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, - x+spinor*DMndbyNspinor, Hx+spinor*DMndbyNspinor, spinor, kpt, comm); - // Apply spin-orbit onto the opposite spinor - Vnl_vec_mult_SOC2(pSPARC, DMnd, Atom_Influence_nloc, nlocProj, ncol, - x+(1-spinor)*DMndbyNspinor, Hx+spinor*DMndbyNspinor, spinor, kpt, comm); +/** + * @brief Apply off-diagonal effective potential + */ +void off_diagonal_effective_potential(const SPARC_OBJ *pSPARC, + int DMnd, int ncol, double *Veff_loc, double _Complex *x, const int ldi, double _Complex *Hx, const int ldo) +{ + for (int n = 0; n < ncol; n++) { + for (int spinor = 0; spinor < pSPARC->Nspinor_eig; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; + for (int i = 0; i < DMnd; i++) { + Hx[i+n*ldo+spinor*DMnd] += (Veff_loc[i] + I*spinorfac*Veff_loc[i+DMnd]) * x[i+n*ldi+(1-spinor)*DMnd]; + } } - - #ifdef USE_EVA_MODULE - t2 = MPI_Wtime(); - EVA_buff_timer_add(0.0, 0.0, 0.0, 0.0, 0.0, t2 - t1); - EVA_buff_rhs_add(0, ncol); - #endif } } - - diff --git a/src/highT/sqParallelization.c b/src/highT/sqParallelization.c index d6c4871b..5a54c094 100644 --- a/src/highT/sqParallelization.c +++ b/src/highT/sqParallelization.c @@ -271,8 +271,8 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { DMnz = pSPARC->DMVertices[5] - pSPARC->DMVertices[4] + 1; DMnd = DMnx * DMny * DMnz; // allocate memory for electron density (sum of atom potential) and charge density - pSPARC->electronDens_at = (double *)malloc( DMnd * (2*pSPARC->Nspin-1) * sizeof(double) ); - pSPARC->electronDens_core = (double *)calloc( DMnd * (2*pSPARC->Nspin-1), sizeof(double) ); + pSPARC->electronDens_at = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); + pSPARC->electronDens_core = (double *)calloc( DMnd, sizeof(double) ); pSPARC->psdChrgDens = (double *)malloc( DMnd * sizeof(double) ); pSPARC->psdChrgDens_ref = (double *)malloc( DMnd * sizeof(double) ); pSPARC->Vc = (double *)malloc( DMnd * sizeof(double) ); @@ -280,7 +280,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { assert(pSPARC->electronDens_at != NULL && pSPARC->psdChrgDens != NULL && pSPARC->psdChrgDens_ref != NULL && pSPARC->Vc != NULL); // allocate memory for electron density - pSPARC->electronDens = (double *)malloc( DMnd * (2*pSPARC->Nspin-1) * sizeof(double) ); + pSPARC->electronDens = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->electronDens != NULL); // allocate memory for charge extrapolation arrays if(pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1 || pSPARC->RelaxFlag == 3){ @@ -306,7 +306,7 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { assert(pSPARC->elecstPotential != NULL); // allocate memory for XC potential - pSPARC->XCPotential = (double *)malloc( DMnd * pSPARC->Nspin * sizeof(double) ); + pSPARC->XCPotential = (double *)malloc( DMnd * pSPARC->Nspdend * sizeof(double) ); assert(pSPARC->XCPotential != NULL); // allocate memory for exchange-correlation energy density @@ -314,28 +314,26 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { assert(pSPARC->e_xc != NULL); // if GGA then allocate for xc energy per particle for each grid point and der. wrt. grho - if(strcmpi(pSPARC->XC,"GGA_PBE") == 0 || strcmpi(pSPARC->XC,"GGA_RPBE") == 0 || strcmpi(pSPARC->XC,"GGA_PBEsol") == 0 - || strcmpi(pSPARC->XC,"PBE0") == 0 || strcmpi(pSPARC->XC,"HF") == 0){ - pSPARC->Dxcdgrho = (double *)malloc( DMnd * (2*pSPARC->Nspin - 1) * sizeof(double) ); + if(pSPARC->isgradient) { + pSPARC->Dxcdgrho = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->Dxcdgrho != NULL); } - pSPARC->Veff_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_xk = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_fk = (double *)calloc(DMnd * pSPARC->Nspin , sizeof(double)); - pSPARC->mixing_hist_fkm1 = (double *)calloc(DMnd * pSPARC->Nspin , sizeof(double)); - pSPARC->mixing_hist_xkm1 = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_Xk = (double *)malloc(DMnd * pSPARC->Nspin * pSPARC->MixingHistory * sizeof(double)); - pSPARC->mixing_hist_Fk = (double *)malloc(DMnd * pSPARC->Nspin * pSPARC->MixingHistory * sizeof(double)); + pSPARC->Veff_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_xk = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_fk = (double *)calloc(DMnd * pSPARC->Nspden , sizeof(double)); + pSPARC->mixing_hist_fkm1 = (double *)calloc(DMnd * pSPARC->Nspden , sizeof(double)); + pSPARC->mixing_hist_xkm1 = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_Xk = (double *)malloc(DMnd * pSPARC->Nspden * pSPARC->MixingHistory * sizeof(double)); + pSPARC->mixing_hist_Fk = (double *)malloc(DMnd * pSPARC->Nspden * pSPARC->MixingHistory * sizeof(double)); + pSPARC->mixing_hist_Pfk = (double *)calloc(DMnd * pSPARC->Nspden, sizeof(double)); assert(pSPARC->Veff_loc_dmcomm_phi != NULL && pSPARC->mixing_hist_xk != NULL && pSPARC->mixing_hist_fk != NULL && pSPARC->mixing_hist_fkm1 != NULL && pSPARC->mixing_hist_xkm1 != NULL && pSPARC->mixing_hist_Xk != NULL && - pSPARC->mixing_hist_Fk != NULL); + pSPARC->mixing_hist_Fk != NULL && pSPARC->mixing_hist_Pfk != NULL); if (pSPARC->MixingVariable == 1) { // for potential mixing, the history is stored already - pSPARC->Veff_loc_dmcomm_phi_in = pSPARC->mixing_hist_xk; - } else { // for denstiy mixing, need extra memory to store potential history - pSPARC->Veff_loc_dmcomm_phi_in = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); + pSPARC->Veff_loc_dmcomm_phi_in = (double *)malloc(DMnd * pSPARC->Nspdend * sizeof(double)); assert(pSPARC->Veff_loc_dmcomm_phi_in != NULL); } @@ -347,11 +345,6 @@ void Setup_Comms_SQ(SPARC_OBJ *pSPARC) { assert(pSPARC->phi_dmcomm_phi_in != NULL); } - if (pSPARC->MixingPrecond != 0) { - pSPARC->mixing_hist_Pfk = (double *)calloc(DMnd * pSPARC->Nspin, sizeof(double)); - assert(pSPARC->mixing_hist_Pfk != NULL); - } - // initialize electrostatic potential as random guess vector if (pSPARC->FixRandSeed == 1) { SeededRandVec(pSPARC->elecstPotential, pSPARC->DMVertices, gridsizes, -1.0, 1.0, 0); @@ -753,7 +746,7 @@ void TransferDensity_sq2phi(SPARC_OBJ *pSPARC, double *rho_send, double *rho_rec #endif D2D(&pSPARC->d2d_s2p_sq, &pSPARC->d2d_s2p_phi, gridsizes, pSQ->DMVertices_SQ, rho_send, - pSPARC->DMVertices, rho_recv, pSQ->dmcomm_SQ, sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD); + pSPARC->DMVertices, rho_recv, pSQ->dmcomm_SQ, sdims, pSPARC->dmcomm_phi, rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); @@ -780,7 +773,7 @@ void TransferVeff_phi2sq(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_recv #endif D2D(&pSPARC->d2d_s2p_phi, &pSPARC->d2d_s2p_sq, gridsizes, pSPARC->DMVertices, Veff_send, - pSQ->DMVertices_SQ, Veff_recv, pSPARC->dmcomm_phi, sdims, pSQ->dmcomm_SQ, rdims, MPI_COMM_WORLD); + pSQ->DMVertices_SQ, Veff_recv, pSPARC->dmcomm_phi, sdims, pSQ->dmcomm_SQ, rdims, MPI_COMM_WORLD, sizeof(double)); #ifdef DEBUG t2 = MPI_Wtime(); diff --git a/src/include/eigenSolver.h b/src/include/eigenSolver.h index 4d4e2b4c..7661310a 100644 --- a/src/include/eigenSolver.h +++ b/src/include/eigenSolver.h @@ -90,8 +90,10 @@ void Chebyshevfilter_constants(SPARC_OBJ *pSPARC, double *x0, double *lambda_cut /** * @brief Perform Chebyshev filtering. */ -void ChebyshevFiltering(SPARC_OBJ *pSPARC, int *DMVertices, double *X, double *Y, int ncol, - int m, double a, double b, double a0, int k, int spn_i, MPI_Comm comm, double *time_info); +void ChebyshevFiltering(SPARC_OBJ *pSPARC, int *DMVertices, + double *X, int ldi, double *Y, int ldo, int ncol, + int m, double a, double b, double a0, int k, int spn_i, MPI_Comm comm, + double *time_info); /* ============================================================================= @@ -114,6 +116,7 @@ struct DP_CheFSI_s int Ns_dp; // Number of bands this process has in the converted domain parallelization (DP), // == number of total states (bands) in SPARC == pSPARC->Nstates int Nd_bp; // Number of FD points this process has in the original band parallelization (BP), == pSPARC->Nd_d_dmcomm + int Ndsp_bp; // Leading dimension of this process int Nd_dp; // Number of FD points this process has after converted to domain parallelization (DP) #if defined(USE_MKL) || defined(USE_SCALAPACK) int desc_Hp_local[9]; // descriptor for Hp_local on each ictxt_blacs_topo @@ -153,13 +156,13 @@ void init_DP_CheFSI(SPARC_OBJ *pSPARC); * in each original domain parallelization part (blacscomm). Then we need 2 * MPI_Reduce to get the final Hp and Mp on rank 0 of each kpt_comm. */ -void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, double *Hp, double *Mp, int spn_i); +void DP_Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, double *Hp, double *Mp, int spn_i); /** * @brief Calculate projected Hamiltonian and overlap matrix with domain parallelization * data partitioning for standard eigenvalue problem. */ -void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int spn_i); +void DP_Project_Hamiltonian_std(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, int spn_i); /** * @brief Solve generalized eigenproblem Hp * x = lambda * Mp * x using domain parallelization @@ -194,7 +197,9 @@ void free_DP_CheFSI(SPARC_OBJ *pSPARC); * Hp = X' * H * X, * M = X' * X. */ -void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *X, double *Hp, double *M, int k, int spn_i, MPI_Comm comm); +void Project_Hamiltonian(SPARC_OBJ *pSPARC, int *DMVertices, double *Y, int ldi, double *HY, int ldo, + double *Hp, double *Mp, int k, int spn_i, MPI_Comm comm); + /** diff --git a/src/include/eigenSolverKpt.h b/src/include/eigenSolverKpt.h index b5b4fa38..7d7387df 100644 --- a/src/include/eigenSolverKpt.h +++ b/src/include/eigenSolverKpt.h @@ -39,12 +39,47 @@ void Chebyshevfilter_constants_kpt( * @brief Perform Chebyshev filtering. */ void ChebyshevFiltering_kpt( - SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *X, double _Complex *Y, int ncol, + SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *X, int ldi, double _Complex *Y, int ldo, int ncol, int m, double a, double b, double a0, int kpt, int spn_i, MPI_Comm comm, double *time_info ); #ifdef USE_DP_SUBEIG +struct DP_CheFSI_kpt_s +{ + int nproc_row; // Number of processes in process row, == comm size of pSPARC->blacscomm + int nproc_kpt; // Number of processes in kpt_comm + int rank_row; // Rank of this process in process row, == rank in pSPARC->blacscomm + int rank_kpt; // Rank of this process in kpt_comm; + int Ns_bp; // Number of bands this process has in the original band parallelization (BP), + // == number of local states (bands) in SPARC == pSPARC->{band_end_indx-band_start_indx} + 1 + int Ns_dp; // Number of bands this process has in the converted domain parallelization (DP), + // == number of total states (bands) in SPARC == pSPARC->Nstates + int Nd_bp; // Number of FD points this process has in the original band parallelization (BP), == pSPARC->Nd_d_dmcomm + int Ndsp_bp; // Leading dimension of this process + int Nd_dp; // Number of FD points this process has after converted to domain parallelization (DP) + #if defined(USE_MKL) || defined(USE_SCALAPACK) + int desc_Hp_local[9]; // descriptor for Hp_local on each ictxt_blacs_topo + int desc_Mp_local[9]; // descriptor for Mp_local on each ictxt_blacs_topo + int desc_eig_vecs[9]; // descriptor for eig_vecs on each ictxt_blacs_topo + #endif + int *Ns_bp_displs; // Size nproc_row+1, the pSPARC->band_start_indx on each process in pSPARC->blacscomm + int *Nd_dp_displs; // Size nproc_row+1, displacements of FD points for each process in DP + int *bp2dp_sendcnts; // BP to DP send counts + int *bp2dp_sdispls; // BP to DP displacements + int *dp2bp_sendcnts; // DP to BP send counts + int *dp2bp_sdispls; // DP to BP send displacements + double _Complex *Y_packbuf; // Y pack buffer + double _Complex *HY_packbuf; // HY pack buffer + double _Complex *Y_dp; // Y block in DP + double _Complex *HY_dp; // HY block in DP + double _Complex *Mp_local; // Local Mp result + double _Complex *Hp_local; // Local Hp result + double _Complex *eig_vecs; // Eigen vectors from solving generalized eigenproblem + MPI_Comm kpt_comm; // MPI communicator that contains all active processes in pSPARC->kptcomm +}; +typedef struct DP_CheFSI_kpt_s* DP_CheFSI_kpt_t; + /** * @brief Initialize domain parallelization data structures for calculating projected Hamiltonian, * solving generalized eigenproblem, and performing subspace rotation in CheFSI_kpt(). @@ -61,7 +96,9 @@ void init_DP_CheFSI_kpt(SPARC_OBJ *pSPARC); * in each original domain parallelization part (blacscomm). Then we need 2 * MPI_Reduce to get the final Hp and Mp on rank 0 of each kpt_comm. */ -void DP_Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, double _Complex *Hp, double _Complex *Mp, int spn_i, int kpt); +void DP_Project_Hamiltonian_kpt( + SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, int ldi, double _Complex *HY, int ldo, + double _Complex *Hp, double _Complex *Mp, int spn_i, int kpt); /** * @brief Solve generalized eigenproblem Hp * x = lambda * Mp * x using domain parallelization @@ -96,7 +133,7 @@ void free_DP_CheFSI_kpt(SPARC_OBJ *pSPARC); * Hp = Y' * H * Y, * Mp = Y' * Y. */ -void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, +void Project_Hamiltonian_kpt(SPARC_OBJ *pSPARC, int *DMVertices, double _Complex *Y, int ldi, double _Complex *HY, int ldo, double _Complex *Hp, double _Complex *Mp, int kpt, int spn_i, MPI_Comm comm); diff --git a/src/include/electronDensity.h b/src/include/electronDensity.h index 7613bb47..93766434 100644 --- a/src/include/electronDensity.h +++ b/src/include/electronDensity.h @@ -21,27 +21,27 @@ void Calculate_elecDens(int rank, SPARC_OBJ *pSPARC, int SCFcount, double error); /* -@ brief: calculate electron density from psi with no kpts +@ brief: calculate electron density from psi */ - void CalculateDensity_psi(SPARC_OBJ *pSPARC, double *rho); /* -@ brief: calculate electron density from psi with no kpts but spin polarized +@ brief: calculate magx and magy from psi */ - -void CalculateDensity_psi_spin(SPARC_OBJ *pSPARC, double *rho); +void Calculate_Magx_Magy_psi(SPARC_OBJ *pSPARC, double *mag); /* -@ brief: calculate electron density from psi with kpts +@ brief: calculate magz */ - -void CalculateDensity_psi_kpt(SPARC_OBJ *pSPARC, double *rho); +void Calculate_Magz(SPARC_OBJ *pSPARC, int DMnd, double *magz, double *rhoup, double *rhodw); /* -@ brief: calculate electron density from psi with kpts and spin polarized +@ brief: calculate norm of magnetization */ - -void CalculateDensity_psi_kpt_spin(SPARC_OBJ *pSPARC, double *rho); +void Calculate_Magnorm(SPARC_OBJ *pSPARC, int DMnd, double *magx, double *magy, double *magz, double *magnorm); +/* +@ brief: calculate diagnoal density +*/ +void Calculate_diagonal_Density(SPARC_OBJ *pSPARC, int DMnd, double *magnorm, double *rho_tot, double *rho11, double *rho22); #endif // ELECTRONDENSITY_H diff --git a/src/include/electronicGroundState.h b/src/include/electronicGroundState.h index 767e951d..64b1fb67 100644 --- a/src/include/electronicGroundState.h +++ b/src/include/electronicGroundState.h @@ -92,9 +92,14 @@ void Calculate_Veff_loc_dmcomm_phi(SPARC_OBJ *pSPARC); /** * @brief Update mixing_hist_xk. */ -void Update_mixing_hist_xk(SPARC_OBJ *pSPARC, double veff_mean); +void Update_mixing_hist_xk(SPARC_OBJ *pSPARC); +/** + * @brief shift each column of Veff with mean value + */ +void shiting_Veff_mean(SPARC_OBJ *pSPARC, double *Veff, int ncol, double *Veff_mean, int option, int dir); + /** * @brief Transfer Veff_loc from phi-domain to psi-domain. * @@ -136,4 +141,9 @@ void Transfer_Veff_loc(SPARC_OBJ *pSPARC, double *Veff_phi_domain, double *Veff_ */ void TransferDensity(SPARC_OBJ *pSPARC, double *rho_send, double *rho_recv); +/** + * @brief Calculate magnetization of atoms + */ +void CalculateAtomMag(SPARC_OBJ *pSPARC); + #endif // GROUNDSTATE_H diff --git a/src/include/energy.h b/src/include/energy.h index a3ef9f3a..93c14bc7 100644 --- a/src/include/energy.h +++ b/src/include/energy.h @@ -90,7 +90,7 @@ double Calculate_entropy_term( * Escc = integral((Veff[rho_out] - Veff[rho_in]) * rho_out). */ double Calculate_Escc( - SPARC_OBJ *pSPARC, const int DMnd, + SPARC_OBJ *pSPARC, const int DMnd, const int ncol, const double *Veff_out, const double *Veff_in, const double *rho_out, MPI_Comm comm ); diff --git a/src/include/exchangeCorrelation.h b/src/include/exchangeCorrelation.h index ffce5f1d..ec55253a 100644 --- a/src/include/exchangeCorrelation.h +++ b/src/include/exchangeCorrelation.h @@ -162,6 +162,17 @@ void wpbe_analy_erfc_approx_grad(double rho, double s, double omega, double *Fx_ **/ void Calculate_xc_energy_density(SPARC_OBJ *pSPARC, double *ExcRho); + +/** + * @brief Calculate noncollinear xc potential + * + * @param DMnd number of local grid points + * @param Vxc exchange correlation of diagonal term (DMnd x 2) + * @param mag magnetization (DMnd x 4) + * @param Vxc_nc noncollinear xc potential (DMnd x 4) + **/ +void Calculate_Xcpotential_Noncollinear(SPARC_OBJ *pSPARC, int DMnd, double *Vxc, double *mag, double *Vxc_nc); + #endif // EXCHANGECORRELATION_H diff --git a/src/include/forces.h b/src/include/forces.h index 2b420473..b4732532 100644 --- a/src/include/forces.h +++ b/src/include/forces.h @@ -29,30 +29,41 @@ void Calculate_EGS_Forces(SPARC_OBJ *pSPARC); void Calculate_local_forces(SPARC_OBJ *pSPARC); void Calculate_local_forces_linear(SPARC_OBJ *pSPARC); +/** + * @brief Calculate xc force components for nonlinear core + * correction (NLCC). + */ +void Calculate_forces_xc(SPARC_OBJ *pSPARC, double *forces_xc); +void Calculate_forces_xc_linear(SPARC_OBJ *pSPARC, double *forces_xc); + /** * @brief Calculate nonlocal force components. */ - void Calculate_nonlocal_forces(SPARC_OBJ *pSPARC); void Calculate_nonlocal_forces_linear(SPARC_OBJ *pSPARC); +void Calculate_nonlocal_forces_kpt(SPARC_OBJ *pSPARC); /** - * @brief Calculate nonlocal force components with kpts. + * @brief Calculate for spinor force */ -void Calculate_nonlocal_forces_kpt(SPARC_OBJ *pSPARC); -void Calculate_nonlocal_forces_kpt_linear(SPARC_OBJ *pSPARC); +void Compute_Integral_psi_Chi(SPARC_OBJ *pSPARC, double *beta, double *Xorb); +void Compute_Integral_psi_Chi_kpt(SPARC_OBJ *pSPARC, double _Complex *beta, double _Complex *Xorb_kpt, int kpt, char *option); /** - * @brief Symmetrize the force components so that sum of forces is zero. + * @brief Calculate for spinor force */ -void Symmetrize_forces(SPARC_OBJ *pSPARC); +void Compute_Integral_Chi_Dpsi(SPARC_OBJ *pSPARC, double *dpsi, double *beta); +void Compute_Integral_Chi_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int kpt, char *option); +/** + * @brief Compute nonlocal forces using stored integrals + */ +void Compute_force_nloc_by_integrals(SPARC_OBJ *pSPARC, double *force_nloc, double *alpha); +void Compute_force_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *force_nloc, double _Complex *alpha, char *option); /** - * @brief Calculate xc force components for nonlinear core - * correction (NLCC). - */ -void Calculate_forces_xc(SPARC_OBJ *pSPARC, double *forces_xc); -void Calculate_forces_xc_linear(SPARC_OBJ *pSPARC, double *forces_xc); + * @brief Symmetrize the force components so that sum of forces is zero. + */ +void Symmetrize_forces(SPARC_OBJ *pSPARC); #endif // FORCES_H diff --git a/src/include/gradVecRoutines.h b/src/include/gradVecRoutines.h index b26d0210..12baa42c 100644 --- a/src/include/gradVecRoutines.h +++ b/src/include/gradVecRoutines.h @@ -27,8 +27,8 @@ * the multiplication together. TODO: think of a more efficient way! */ void Gradient_vectors_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, - double *Dx, const int dir, MPI_Comm comm); + const int ncol, const double c, const double *x, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm); @@ -38,8 +38,8 @@ void Gradient_vectors_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DM * @param dir Direction of derivatives to take: 0 -- x-dir, 1 -- y-dir, 2 -- z-dir */ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double *x, - double *Dx, const int dir, MPI_Comm comm, const int* dims); + const int ncol, const double c, const double *x, const int ldi, + double *Dx, const int ldo, const int dir, MPI_Comm comm, const int* dims); diff --git a/src/include/gradVecRoutinesKpt.h b/src/include/gradVecRoutinesKpt.h index 9c6b7636..1e881f08 100644 --- a/src/include/gradVecRoutinesKpt.h +++ b/src/include/gradVecRoutinesKpt.h @@ -27,8 +27,8 @@ * the multiplication together. TODO: think of a more efficient way! */ void Gradient_vectors_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *x, - double _Complex *Dx, const int dir, const double *kpt_vec, MPI_Comm comm); + const int ncol, const double c, const double _Complex *x, const int ldi, + double _Complex *Dx, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm); @@ -38,8 +38,8 @@ void Gradient_vectors_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int * @param dir Direction of derivatives to take: 0 -- x-dir, 1 -- y-dir, 2 -- z-dir */ void Gradient_vec_dir_kpt(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, const double _Complex *x, - double _Complex *Dx, const int dir, const double *kpt_vec, MPI_Comm comm, const int* dims); + const int ncol, const double c, const double _Complex *x, const int ldi, + double _Complex *Dx, const int ldo, const int dir, const double *kpt_vec, MPI_Comm comm, const int* dims); diff --git a/src/include/hamiltonianVecRoutines.h b/src/include/hamiltonianVecRoutines.h index 0a5f1034..9a9ea46e 100644 --- a/src/include/hamiltonianVecRoutines.h +++ b/src/include/hamiltonianVecRoutines.h @@ -27,37 +27,10 @@ * reason it is more efficient than calling it ones and do the multiplication * together. TODO: think of a more efficient way! */ -void Hamiltonian_vectors_mult(const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx, int spin, MPI_Comm comm); - - - -/** - * @brief Calculate (Hamiltonian + c * I) times vectors in a matrix-free way ON A SINGLE PROCESS. - * - * Note: this function is to take advantage of the band parallelization scheme when a single - * process contains the whole vector and therefore no communication is needed. - */ -/*void Hamiltonian_vec_mult_seq_orth(const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx); - -void Hamiltonian_vec_mult_seq_nonorth(const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx); -*/ -/** - * @brief Calculate (Hamiltonian + c * I) times vectors in a matrix-free way. - */ -/*void Hamiltonian_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx, MPI_Comm comm); - -void Hamiltonian_vec_mult_nonorth(const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, - ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double *x, double *Hx, MPI_Comm comm, MPI_Comm comm2); -*/ +void Hamiltonian_vectors_mult( + const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, + ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, + int ncol, double c, double *x, const int ldi, double *Hx, const int ldo, int spin, MPI_Comm comm); /** @@ -70,11 +43,15 @@ void Hamiltonian_vec_mult_nonorth(const SPARC_OBJ *pSPARC, int DMnd, int *DMVert void Hamiltonian_vectors_mult_kpt( const SPARC_OBJ *pSPARC, int DMnd, int *DMVertices, double *Veff_loc, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, NLOC_PROJ_OBJ *nlocProj, - int ncol, double c, double _Complex *x, double _Complex *Hx, int spin, int kpt, MPI_Comm comm + int ncol, double c, double _Complex *x, const int ldi, double _Complex *Hx, const int ldo, int spin, int kpt, MPI_Comm comm ); - +/** + * @brief Apply off-diagonal effective potential + */ +void off_diagonal_effective_potential(const SPARC_OBJ *pSPARC, + int DMnd, int ncol, double *Veff_loc, double _Complex *x, const int ldi, double _Complex *Hx, const int ldo); #endif // HAMILTONIANVECROUTINES_H diff --git a/src/include/isddft.h b/src/include/isddft.h index 9e98fd00..0040af39 100644 --- a/src/include/isddft.h +++ b/src/include/isddft.h @@ -221,8 +221,6 @@ typedef struct _SPARC_OBJ{ int npNdx_kptcomm; // number of processes in x-dir for creating Cartesian topology in kptcomm int npNdy_kptcomm; // number of processes in y-dir for creating Cartesian topology in kptcomm int npNdz_kptcomm; // number of processes in z-dir for creating Cartesian topology in kptcomm - - unsigned is_domain_uniform; // a flag to check if domain parallelization is uniform (LOCAL) int FixRandSeed; // flag to fix the random number seeds so that all random numbers generated in parallel // under MPI are the same as those generated in sequential execution @@ -251,6 +249,7 @@ typedef struct _SPARC_OBJ{ MPI_Comm kptcomm_topo_dist_graph; // for nonorthogonal in lanczos int spincomm_index; // index of current spincomm (LOCAL) int Nspin_spincomm; // number of spin assigned to current spincomm (LOCAL) + int Nspinor_spincomm; // number of spinor assigned to current spincomm (LOCAL) int kptcomm_index; // index of current kptcomm (LOCAL) int bandcomm_index; // index of current bandcomm (LOCAL) int Nkpts_kptcomm; // number of k-points assigned to current kptcomm (LOCAL) @@ -261,14 +260,21 @@ typedef struct _SPARC_OBJ{ /* spin options */ int spin_typ; // flag to choose between spin unpolarized and spin polarized calculation int Nspin; // number of spin in a calculation. 1 - spin unpolarized and 2 - spin polarized - double netM; // Net magnetization of the system + double *mag; // magnetization + double netM[4]; // net magnetization int spin_start_indx; // start index (global) of spin in the spin communicator + int spinor_start_indx; // start index (global) of spinor in the spin communicator int spin_end_indx; // end index (global) of spin in the spin communicator + int spinor_end_indx; // end index (global) of spinor in the spin communicator /* spin orbit coupling options */ int Nspinor; // Number of spinor in wavefunction int SOC_Flag; // Flag for spin-orbit coupling (SOC) calculation - int Nspden; // Number of spin density + int Nspinor_eig; // Number of spinor in eigenvalue problem + int Nspdentd; // Number of columns of electron density, total and diagonal term + int Nspdend; // Number of columns of electron density, diagonal terms only + int Nspden; // Number of columns of spin density + int Nmag; // Number of columns of magnetization /* Options for MD & Relaxation */ int MDFlag; @@ -425,13 +431,12 @@ typedef struct _SPARC_OBJ{ double *Lanczos_x0; // initial guess vector for Lanczos double _Complex *Lanczos_x0_complex; // initial guess vector (complex) for Lanczos - //double *electronDensGLB; // global electron density (whole vector), "rho" (GLOBAL) - //double *Veff_loc; // global effective local potential vector (GLOBAL) - double *Veff_loc_dmcomm; // effective local potential distributed in psi-domain (LOCAL) - double *Veff_loc_dmcomm_phi; // effective local potential distributed in phi-domain (LOCAL) - double *Veff_loc_dmcomm_phi_in; // input effective local potential at each SCF distributed in phi-domain (LOCAL) - double *Veff_loc_kptcomm_topo;// effective local potential distributed in each kptcomm_topo (LOCAL), only used if npkpt > 1 - double veff_mean; // mean value of Veff + + double *Veff_loc_dmcomm; // effective local potential distributed in psi-domain (LOCAL) + double *Veff_loc_dmcomm_phi; // effective local potential distributed in phi-domain (LOCAL) + double *Veff_dia_loc_dmcomm_phi; // effective local potential distributed in phi-domain (LOCAL), diagonal term + double *Veff_loc_dmcomm_phi_in; // input effective local potential at each SCF distributed in phi-domain (LOCAL) + double *Veff_loc_kptcomm_topo; // effective local potential distributed in each kptcomm_topo (LOCAL), only used if npkpt > 1 double *mixing_hist_xk; // previous effective local potential distributed in phi-domain (LOCAL) double *mixing_hist_xkm1; // residual of mixed Veff_loc (between new mixed and previous mixed) in phi-domain (LOCAL) @@ -452,9 +457,10 @@ typedef struct _SPARC_OBJ{ double *electronDens; // electron density, "rho" (LOCAL) double *electronDens_at; // electron density guess by summing atomic charge densities (LOCAL) double *electronDens_core; // model core electron density for Non-Linear Core Correction (NLCC) - double *mag; // magnetization + double *electronDens_in; // initial electron density, "rho" (LOCAL) at each SCF distributed in phi-domain (LOCAL) double *elecstPotential; // electrostatic potential, "phi" (LOCAL) double *XCPotential; // exchange-correlation potential, "Vxc" (LOCAL) + double *XCPotential_nc; // exchange-correlation potential, "Vxc" (LOCAL), noncollinear double *e_xc; // exchange-correlation energy per particle (LOCAL) double *Dxcdgrho; // derivative of exchange-correlation enrgy per particle wrt to norm of the gradient double xc_rhotol; // minimum value of rho below which it is made equal to xc_rhotol @@ -467,8 +473,7 @@ typedef struct _SPARC_OBJ{ double *occ_sorted; // occupations corresponding to sorted lambda double occfac; // occupation's scaling factor double *lambda; // eigenvalues of the Hamiltonian - double *lambda_sorted; // eigenvalues of the Hamiltonian in the sorted fashion - double *totalLambdaArray; // all eigenvalues of the system, collected for computing lambda_f + double *lambda_sorted; // eigenvalues of the Hamiltonian in the sorted fashion double *Xorb; // Kohn-Sham orbitals (LOCAL) double *Yorb; // Kohn-Sham orbitals (LOCAL) double *Xorb_BLCYC; // block-cyclically distributed orbitals (LOCAL) @@ -558,8 +563,6 @@ typedef struct _SPARC_OBJ{ int Nstates; // number of states int Ntypes; // number of atome types int Nelectron; // total number of electrons, read from ion file - double Nelectron_up; // Total number of alpha electrons - double Nelectron_dn; // Total number of beta electrons int NetCharge; // net charge of the system double PosCharge; // positive charge, found by integrating the pseudocharge density double NegCharge; // negative charge, defined as -1*integarl of electron density @@ -592,13 +595,13 @@ typedef struct _SPARC_OBJ{ /* Chebyshev filtering */ int ChebDegree; // degree of Chebyshev polynomial int CheFSI_Optmz; // flag for optimizing Chebyshev filtering polynomial degrees - int rhoTrigger; // triger for starting to update electron density during scf iterations + int rhoTrigger; // triger for starting to update electron density during scf iterations int chefsibound_flag; // flag for estimating upper bounds of Chebyshev Filtering in every SCF iter double *eigmin; // Stores minimum eigenvalue of Hamiltonian/Laplacian double *eigmax; // Stores maximum eigenvalue of Hamiltonian/Laplacian int npl_min; int npl_max; - int Ncheb; + int Nchefsi; // Number of ChefSi for each scf step /* Energies */ double Esc; // self + correction energy, Esc = Eself + Ec @@ -613,6 +616,7 @@ typedef struct _SPARC_OBJ{ /* Forces */ double *forces; // atomic forces + double *AtomMag; // atom magnetization /* Stress and Pressure */ int Calc_stress; // Flag for calculating stress @@ -866,7 +870,8 @@ typedef struct _SPARC_OBJ{ double *pois_FFT_const_stress2; // Constants for FFT solver in Poisson's equation in stress double *pois_FFT_const_press; // Constants for FFT solver in Poisson's equation in press int ACEFlag; // Flag for ACE operator - int Nstates_occ[2]; // Number of occupied states + int Nstates_occ; // Number of occupied states + int *Nstates_occ_list; // List of number of occupied states int EXXMem_batch; // Option for speed or memory efficiency when using ACE operator int EXXACEVal_state; // Number of extra unoccupied states in constructing ACE operator int EXXDownsampling[3]; // Downsampling info @@ -876,11 +881,11 @@ typedef struct _SPARC_OBJ{ int flag_kpttopo_dm_type; // flag for receving or sending the correct occupations MPI_Comm kpttopo_dmcomm_inter; // the extra communicator for occupations transferring // variabels for band parallelization with ACE - int desc_M[2][9]; // descriptor for matirx M in ACE case - int desc_Xi[2][9]; // ScaLAPACK descriptor for storage of the orbitals on each blacscomm - int nrows_M[2]; // local number of row of M matrix - int ncols_M[2]; // local number of column of M matrix - int Nband_bandcomm_M[2]; // number of bands of M assigned to current bandcomm (LOCAL) + int desc_M[9]; // descriptor for matirx M in ACE case + int desc_Xi[9]; // ScaLAPACK descriptor for storage of the orbitals on each blacscomm + int nrows_M; // local number of row of M matrix + int ncols_M; // local number of column of M matrix + int Nband_bandcomm_M; // number of bands of M assigned to current bandcomm (LOCAL) /* SQ methods */ int SQFlag; // Flag of SQ method @@ -1028,6 +1033,7 @@ typedef struct _SPARC_INPUT_OBJ{ int CheFSI_Optmz; // flag for optimizing Chebyshev filtering polynomial degrees int chefsibound_flag; // flag for calculating bounds for Chebyshev filtering int rhoTrigger; // triger for starting to update electron density during scf iterations + int Nchefsi; // Number of ChefSi for each scf step /* Iterations */ int FixRandSeed; // flag to fix the random number seeds so that all random numbers generated in parallel diff --git a/src/include/lapVecRoutines.h b/src/include/lapVecRoutines.h index f95e39d1..a93d8941 100644 --- a/src/include/lapVecRoutines.h +++ b/src/include/lapVecRoutines.h @@ -26,7 +26,7 @@ */ void Lap_vec_mult( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, double *x, double *Lapx, MPI_Comm comm + const int ncol, const double c, double *x, const int ldi, double *Lapx, const int ldo, MPI_Comm comm ); @@ -52,8 +52,8 @@ void poisson_residual( */ void Lap_vec_mult_orth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double *x, - double *y, MPI_Comm comm, const int *dims + const int ncol, const double a, const double c, const double *x, const int ldi, + double *y, const int ldo, MPI_Comm comm, const int *dims ); @@ -71,7 +71,7 @@ void Lap_vec_mult_orth( void Lap_plus_diag_vec_mult_orth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double *x, double *y, MPI_Comm comm, + const double *v, const double *x, const int ldi, double *y, const int ldo, MPI_Comm comm, const int *dims ); @@ -180,8 +180,8 @@ void stencil_3axis_thread_v1( */ void Lap_vec_mult_nonorth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double *x, - double *y, MPI_Comm comm, MPI_Comm comm2, const int *dims + const int ncol, const double a, const double c, const double *x, const int ldi, + double *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims ); @@ -212,7 +212,7 @@ void snd_rcv_buffer( void Lap_plus_diag_vec_mult_nonorth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double *x, double *y, MPI_Comm comm, MPI_Comm comm2, + const double *v, const double *x, const int ldi, double *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims ); diff --git a/src/include/lapVecRoutinesKpt.h b/src/include/lapVecRoutinesKpt.h index 80495af1..f46534c0 100644 --- a/src/include/lapVecRoutinesKpt.h +++ b/src/include/lapVecRoutinesKpt.h @@ -24,7 +24,7 @@ */ void Lap_vec_mult_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, double _Complex *x, double _Complex *Lapx, int kpt, MPI_Comm comm + const int ncol, const double c, double _Complex *x, const int ldi, double _Complex *Lapx, const int ldo, int kpt, MPI_Comm comm ); @@ -43,7 +43,7 @@ void Lap_vec_mult_kpt( void Lap_plus_diag_vec_mult_orth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double _Complex *x, double _Complex *y, MPI_Comm comm, + const double *v, const double _Complex *x, const int ldi, double _Complex *y, const int ldo, MPI_Comm comm, const int *dims, int kpt ); @@ -57,8 +57,8 @@ void Lap_plus_diag_vec_mult_orth_kpt( */ void Lap_vec_mult_orth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double _Complex *x, - double _Complex *y, MPI_Comm comm, const int *dims, const int kpt + const int ncol, const double a, const double c, const double _Complex *x, const int ldi, + double _Complex *y, const int ldo, MPI_Comm comm, const int *dims, const int kpt ); @@ -118,9 +118,9 @@ void stencil_3axis_thread_complex_v2( * @brief Calculate (a * Lap + c * I) times vectors. */ void Lap_vec_mult_nonorth_kpt( - const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double _Complex *x, - double _Complex *y, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt + const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double a, const double c, const double _Complex *x, const int ldi, + double _Complex *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt ); @@ -135,8 +135,8 @@ void Lap_vec_mult_nonorth_kpt( */ void Lap_plus_diag_vec_mult_nonorth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double b, const double c, - const double *v, const double _Complex *x, double _Complex *y, MPI_Comm comm, MPI_Comm comm2, + const int ncol, const double a, const double b, const double c, + const double *v, const double _Complex *x, const int ldi, double _Complex *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt ); diff --git a/src/include/linearSolver.h b/src/include/linearSolver.h index a1b64ae6..4badd7ea 100644 --- a/src/include/linearSolver.h +++ b/src/include/linearSolver.h @@ -35,16 +35,6 @@ void AAR( ); -void AAR_complex( - SPARC_OBJ *pSPARC, - void (*res_fun)(SPARC_OBJ *, int, double _Complex, double _Complex *, double _Complex *, double _Complex *, MPI_Comm, double *), - void (*precond_fun)(SPARC_OBJ *,int,double _Complex,double _Complex *,double _Complex *, MPI_Comm), - double _Complex c, - int N, double _Complex *x, double _Complex *b, - double omega, double beta, int m, int p, double tol, - int max_iter, MPI_Comm comm -); - /** * @brief Conjugate Gradient (CG) method for solving a general linear system Ax = b. * @@ -52,8 +42,8 @@ void AAR_complex( * Ax is calculated by calling function Ax(). */ void CG(SPARC_OBJ *pSPARC, - void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, double *, MPI_Comm), - int N, int DMnd, int *DMVertices, double *x, double *b, double tol, int max_iter, MPI_Comm comm + void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, const int, double *, const int, MPI_Comm), + int DMnd, int *DMVertices, double *x, double *b, double tol, int max_iter, MPI_Comm comm ); #endif //LINEARSOLVER_H diff --git a/src/include/mixing.h b/src/include/mixing.h index 0e96997c..67c4cd36 100644 --- a/src/include/mixing.h +++ b/src/include/mixing.h @@ -61,17 +61,12 @@ void AndersonExtrapolation_complex( * where Gamma = inv(F^T * F) * F^T * f. */ void AndersonExtrapWtdAvg( - const int N, const int m, const double *x_k, const double *f_k, + const int N, const int m, const int Nspden, const int opt, + const double *x_k, const double *f_k, const double *X, const double *F, double *x_wavg, double *f_wavg, MPI_Comm comm ); -void AndersonExtrapWtdAvg_complex( - const int N, const int m, const double _Complex *x_k, const double _Complex *f_k, - const double _Complex *X, const double _Complex *F, double _Complex *x_wavg, double _Complex *f_wavg, - MPI_Comm comm -); - /** * @brief Anderson extrapolation coefficiens. @@ -79,15 +74,16 @@ void AndersonExtrapWtdAvg_complex( * Gamma = inv(F^T * F) * F^T * f. */ void AndersonExtrapCoeff( - const int N, const int m, const double *f, const double *F, - double* Gamma, MPI_Comm comm + const int N, const int m, const int Nspden, const int opt, + const double *f, const double *F, double* Gamma, MPI_Comm comm ); -void AndersonExtrapCoeff_complex( - const int N, const int m, const double _Complex *f, const double _Complex *F, - double _Complex *Gamma, MPI_Comm comm -); +void compute_FtF(const double *F, int m, int N, int nspden, int opt, double *FtF); + +void compute_Ftf(const double *F, const double *f, int m, int N, int nspden, int opt, double *Ftf); + +double dotprod_nc(const double *vec1, const double *vec2, int N, int opt); /** * @brief Perform Kerker preconditioner. diff --git a/src/include/nlocVecRoutines.h b/src/include/nlocVecRoutines.h index ab0aa621..6e6ee485 100644 --- a/src/include/nlocVecRoutines.h +++ b/src/include/nlocVecRoutines.h @@ -48,7 +48,7 @@ void CalculateNonlocalInnerProductIndex(SPARC_OBJ *pSPARC); * @brief Calculate Vnl times vectors in a matrix-free way. */ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double *x, double *Hx, MPI_Comm comm); + NLOC_PROJ_OBJ *nlocProj, int ncol, double *x, int ldi, double *Hx, int ldo, MPI_Comm comm); @@ -56,7 +56,7 @@ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *At * @brief Calculate Vnl times vectors in a matrix-free way with Bloch factor */ void Vnl_vec_mult_kpt(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, double _Complex *Hx, int kpt, MPI_Comm comm); + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, int ldi, double _Complex *Hx, int ldo, int kpt, MPI_Comm comm); #endif // NLOCVECROUTINES_H diff --git a/src/include/occupation.h b/src/include/occupation.h index 893dd0f7..e78b23b4 100644 --- a/src/include/occupation.h +++ b/src/include/occupation.h @@ -44,7 +44,7 @@ void collect_all_lambda(SPARC_OBJ *pSPARC, double *totalLambdaArray); * computing, Cambridge university press, 2007. */ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, double *totalLambdaArray, double tol, int max_iter, - double (*constraint)(SPARC_OBJ *, double)); + double (*constraint)(SPARC_OBJ *, double, double *)); /** * @brief Fermi Dirac function. */ @@ -85,7 +85,7 @@ double occ_constraint(SPARC_OBJ *pSPARC, double lambda_f); * @brief Similar usage to occ_constraint, but this function does not need Allreduce * */ -double local_occ_constraint(SPARC_OBJ *pSPARC, double lambda_f); +double local_occ_constraint(SPARC_OBJ *pSPARC, double lambda_f, double *totalLambdaArray); #endif // OCCUPATION_H diff --git a/src/include/parallelization.h b/src/include/parallelization.h index 4d55ae7e..180ba8b5 100644 --- a/src/include/parallelization.h +++ b/src/include/parallelization.h @@ -254,9 +254,10 @@ void dims_divide_skbd( * @param recv_comm New Domain Decomposition communicator, processes that are not part of this * should provide MPI_COMM_NULL. recv_comm is assumed to have a Cartesian topology. * @param rdims Dimensions of the recv_comm. + * @param unit_size either sizeof(double) or sizeof(double _Complex) for the type of sdata and rdata */ -void DD2DD(SPARC_OBJ *pSPARC, int *gridsizes, int *sDMVert, double *sdata, int *rDMVert, double *rdata, - MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm); +void DD2DD(SPARC_OBJ *pSPARC, int *gridsizes, int *sDMVert, void *sdata, int *rDMVert, void *rdata, + MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm, int unit_size); /** @@ -310,35 +311,12 @@ void Free_D2D_Target(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, MPI_Comm send_comm * 2. it is not required in this function that send_comm, recv_comm and * union_comm share root process any more. As long as senders and receivers * are provided correctly. + * @param unit_size either sizeof(double) or sizeof(double _Complex) for the type of sdata and rdata */ -void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, double *sdata, int *rDMVert, - double *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm); - -/** - * @brief Transfer complex data from one 3-d Domain Decomposition to another. - * - * See the description of D2D - */ -void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, double _Complex *sdata, int *rDMVert, - double _Complex *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm); +void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, void *sdata, int *rDMVert, + void *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm, int unit_size); #ifdef USE_DP_SUBEIG - -/** @ brief Copy row-major matrix block - * - * @param unit_size Size of data element in bytes (double == 8, double _Complex == 16) - * @param src_ Pointer to the top-left element of the source matrix - * @param lds Leading dimension of the source matrix - * @param nrow Number of rows to copy - * @param ncol Number of columns to copy - * @param dst_ Pointer to the top-left element of the destination matrix - * @param ldd Leading dimension of the destination matrix - */ -void copy_mat_blk( - const size_t unit_size, const void *src_, const int lds, - const int nrow, const int ncol, void *dst_, const int ldd -); - /** * Parameters for BP2DP and DP2BP * comm : MPI communicator diff --git a/src/include/pressure.h b/src/include/pressure.h index 022269bc..87fed934 100644 --- a/src/include/pressure.h +++ b/src/include/pressure.h @@ -47,4 +47,20 @@ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC); void Calculate_nonlocal_pressure_linear(SPARC_OBJ *pSPARC); void Calculate_nonlocal_pressure_kpt(SPARC_OBJ *pSPARC); +/** + * @brief Calculate for spinor psi + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_Integral_Chi_XmRjp_beta_Dpsi(SPARC_OBJ *pSPARC, double *dpsi_xi, double *beta, int dim2); +void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, int dim2, char *option); + +/** + * @brief Compute nonlocal pressure with spin-orbit coupling + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_pressure_nloc_by_integrals(SPARC_OBJ *pSPARC, double *pressure_nloc, double *alpha); +void Compute_pressure_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *pressure_nloc, double _Complex *alpha, char *option); + #endif // PRESSURE_H diff --git a/src/include/spinOrbitCoupling.h b/src/include/spinOrbitCoupling.h index ac5c8eb0..baf3b57a 100644 --- a/src/include/spinOrbitCoupling.h +++ b/src/include/spinOrbitCoupling.h @@ -47,7 +47,7 @@ void CalculateNonlocalInnerProductIndexSOC(SPARC_OBJ *pSPARC); * 0.5*sum_{J,n,lm} m*gamma_{Jln} (sum_{J'} ChiSO_{J'lmn}>)(sum_{J'} ) */ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, double _Complex *Hx, int spinor, int kpt, MPI_Comm comm); + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, int ldi, double _Complex *Hx, int ldo, int spinor, int kpt, MPI_Comm comm); /** * @brief Calculate Vnl SO term 1 times vectors in a matrix-free way with Bloch factor @@ -56,86 +56,8 @@ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB * (sum_{J'} ChiSO_{J'lm+sigma,n}>)(sum_{J'} ) */ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *xos, double _Complex *Hx, - int spinor, int kpt, MPI_Comm comm); + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *xos, int ldi, double _Complex *Hx, int ldo, int spinor, int kpt, MPI_Comm comm); -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Forces functions /////////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - -/** - * @brief Calculate nonlocal force components with kpts in case of spinor wave function. - */ -void Calculate_nonlocal_forces_kpt_spinor_linear(SPARC_OBJ *pSPARC); -/** - * @brief Calculate for spinor force - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_psi_Chi_kpt(SPARC_OBJ *pSPARC, double _Complex *beta, int spn_i, int kpt, char *option); -/** - * @brief Calculate for spinor force - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int spn_i, int kpt, char *option); -/** - * @brief Compute nonlocal forces using stored integrals - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_force_nloc_by_integrals(SPARC_OBJ *pSPARC, double *force_nloc, double _Complex *alpha, char *option); - - -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Stress functions /////////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - -/** - * @brief Calculate nonlocal + kinetic components of stress in terms of spinor wavefunction. - */ -void Calculate_nonlocal_kinetic_stress_kpt_spinor(SPARC_OBJ *pSPARC); -/** - * @brief Calculate for spinor stress - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, int dim2, char *option); -/** - * @brief Compute nonlocal Energy with spin-orbit coupling - */ -double Compute_Nonlocal_Energy_by_integrals(SPARC_OBJ *pSPARC, double _Complex *alpha, double _Complex *alpha_so1, double _Complex *alpha_so2); -/** - * @brief Compute nonlocal stress tensor with spin-orbit coupling - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_stress_tensor_nloc_by_integrals(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option); - - -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Pressure functions ///////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - -/** - * @brief Calculate nonlocal pressure components. - */ -void Calculate_nonlocal_pressure_kpt_spinor(SPARC_OBJ *pSPARC); - -/** - * @brief Calculate for spinor stress - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, int dim2, char *option); - -/** - * @brief Compute nonlocal pressure with spin-orbit coupling - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_pressure_nloc_by_integrals(SPARC_OBJ *pSPARC, double *pressure_nloc, double _Complex *alpha, char *option); - #endif diff --git a/src/include/stress.h b/src/include/stress.h index d9f4b233..0d550d53 100644 --- a/src/include/stress.h +++ b/src/include/stress.h @@ -31,23 +31,48 @@ void Calculate_electronic_stress_linear(SPARC_OBJ *pSPARC); * @brief: find stress contributions from exchange-correlation */ void Calculate_XC_stress(SPARC_OBJ *pSPARC); - +void Calculate_XC_stress_nlcc(SPARC_OBJ *pSPARC, double *stress_xc_nlcc); /** * @brief Calculate local stress components. */ void Calculate_local_stress(SPARC_OBJ *pSPARC); - - - /** - * @brief Calculate nonlocal stress components. + * @brief Calculate nonlocal + kinetic components of stress in terms of spinor wavefunction. */ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC); void Calculate_nonlocal_kinetic_stress_linear(SPARC_OBJ *pSPARC); void Calculate_nonlocal_kinetic_stress_kpt(SPARC_OBJ *pSPARC); +/** + * @brief Calculate for spinor stress + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, int dim2, char *option); +void Compute_Integral_Chi_StXmRjp_beta_Dpsi(SPARC_OBJ *pSPARC, double *dpsi_xi, double *beta, int dim2); + +/** + * @brief Compute kinetic stress tensor + */ +void Compute_stress_tensor_kinetic_kpt(SPARC_OBJ *pSPARC, double _Complex * dpsi_full, double *stress_k); +void Compute_stress_tensor_kinetic(SPARC_OBJ *pSPARC, double *dpsi_full, double *stress_k); + +/** + * @brief Compute nonlocal Energy with spin-orbit coupling + */ +double Compute_Nonlocal_Energy_by_integrals_kpt(SPARC_OBJ *pSPARC, double _Complex *alpha, char *option); +double Compute_Nonlocal_Energy_by_integrals(SPARC_OBJ *pSPARC, double *alpha); + +/** + * @brief Compute nonlocal stress tensor with spin-orbit coupling + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_stress_tensor_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option); +void Compute_stress_tensor_nloc_by_integrals(SPARC_OBJ *pSPARC, double *stress_nl, double *alpha); + /* @ brief: function to print stress tensor */ @@ -69,4 +94,5 @@ void PrintStress (SPARC_OBJ *pSPARC, double *stress, FILE *fp); */ double convertStressToGPa(double Stress, double cellsizes[3], int BCs[3], char origUnit[16]); + #endif // STRESS_H diff --git a/src/include/tools.h b/src/include/tools.h index a8401745..c704179c 100644 --- a/src/include/tools.h +++ b/src/include/tools.h @@ -462,11 +462,32 @@ void Calc_dist(SPARC_OBJ *pSPARC, int nxp, int nyp, int nzp, double x0_i_shift, * @param comm MPI communicator. */ void print_vec( - double *x, int *gridsizes, int *DMVertices, + void *x, int *gridsizes, int *DMVertices, + int unit_size, char *fname, MPI_Comm comm +); + +/** + * @brief Read a 3D-vector from file and distributed in comm. + * + * This routine reads a vector from a file by rank 0 and distributed + * in comm by domain decomposition. + * + * @param x Local part of the vector (output). + * @param gridsizes Array of length 3, total number of nodes in each direction. + * @param DMVertices Array of length 6, domain vertices of the local pieces of x. + * @param option the format of data, 0 - a vertical vector, 1 - cube + * @param fname The name of the file to which the vector will be read. + * @param comm MPI communicator. + */ +void read_vec( + double *x, int *gridsizes, int *DMVertices, int option, char *fname, MPI_Comm comm ); +void read_cube(int Nx_, int Ny_, int Nz_, double *rho, char *fname); + + /** * @brief Function to check the below-tag format * Note: used in readfiles.c for readion function @@ -571,4 +592,74 @@ void restrict_to_subgrid( const int z_i_spos ); + +/** + * @brief change a = [b c] to a = [b; c] in-place as in Matlab + * b and c have the same size nrow x ncol + * + * @param a (OUT) : Input array + * @param nrow : number of rows of b or c + * @param ncol : number of columns of b or c + * + */ +void Row2Col(void *a, const int nrow, const int ncol, const size_t unit_size); + +/** + * @brief change a = [b; c] to a = [b c] in-place as in Matlab + * b and c have the same size nrow x ncol + * + * @param a (OUT) : Input array + * @param nrow : number of rows of b or c + * @param ncol : number of columns of b or c + * + */ +void Col2Row(void *a, const int nrow, const int ncol, const size_t unit_size); + + +/** + * @brief Printing matrix + */ +void print_matrix(double *A, int nrow, int ncol, char ACC); + + +/** @ brief Copy column-major matrix block + * + * @param unit_size Size of data element in bytes (double == 8, double _Complex == 16) + * @param src_ Pointer to the top-left element of the source matrix + * @param lds Leading dimension of the source matrix + * @param nrow Number of rows to copy + * @param ncol Number of columns to copy + * @param dst_ Pointer to the top-left element of the destination matrix + * @param ldd Leading dimension of the destination matrix + */ +void copy_mat_blk( + const size_t unit_size, const void *src_, const int lds, + const int nrow, const int ncol, void *dst_, const int ldd +); + +/** + * @brief Reshape into block separation from Cartesian order of a vector in domain parallelization + * + * The block separation of a vector means that the vector is in the order + * [core0, core1, core2,...], corei is the part in i-th core of domain communicator + * Cartesian order means that the vector is in the order (x,y,z) + */ +void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, + int Nx, int Ny, int Nd, void *vec_bdp, int unit_size); + +/** + * @brief Reshape into Cartesian order from the block separation of a vector in domain parallelization + * + * The block separation of a vector means that the vector is in the order + * [core0, core1, core2,...], corei is the part in i-th core of domain communicator + * Cartesian order means that the vector is in the order (x,y,z) + */ +void block_dp_to_cart(void *vec_bdp, int ncol, int **DMVertices, int *displs, int size_comm, + int Nx, int Ny, int Nd, void *vec_cart, int unit_size); + +/** + * @brief Transfer vectors from dmcomm to kptcomm_topo + */ +void Transfer_dmcomm_to_kptcomm_topo(SPARC_OBJ *pSPARC, int Nspinor, int ncols, void *vec_dmcomm, void *vec_kptcomm_topo, int unit_size); + #endif // TOOL_H diff --git a/src/initialization.c b/src/initialization.c index 79fed5c0..8d9b4ab4 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -44,7 +44,7 @@ #define min(x,y) ((x)<(y)?(x):(y)) #define max(x,y) ((x)>(y)?(x):(y)) -#define N_MEMBR 163 +#define N_MEMBR 164 @@ -557,7 +557,8 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->ChebDegree = -1; // default chebyshev polynomial degree (will be automatically found based on spectral width) pSPARC_Input->CheFSI_Optmz = 0; // default is off pSPARC_Input->chefsibound_flag = 0; // default is to find bound using Lanczos on H in the first SCF of each MD/Relax only - pSPARC_Input->rhoTrigger = 4; // default step to start updating electron density, later will be subtracted by 1 + pSPARC_Input->rhoTrigger = -1; // default step to start updating electron density, later will be subtracted by 1 + pSPARC_Input->Nchefsi = 1; // default to do only 1 ChefSi each scf /* default smearing */ pSPARC_Input->elec_T_type = 1; // default smearing type: 1 - gaussian smearing (the other option is 0 - fermi-dirac) @@ -649,10 +650,6 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->hyb_range_pbe = 0.1587; // default using VASP's HSE03 value pSPARC_Input->exx_frac = -1; // default exx_frac - /* Default parameter for spin-orbit coupling */ - pSPARC->Nspinor = 1; - pSPARC->SOC_Flag = 0; - /* Default SQ method option */ pSPARC_Input->SQFlag = 0; pSPARC_Input->SQ_gauss_mem = 0; // default not saving Lanczos vectors and eigenvectors @@ -840,7 +837,7 @@ void bcast_SPARC_Atom(SPARC_OBJ *pSPARC) { } } - l_buff = (3*Ntypes + 3*n_atom + 4*size_sum + lmax_sum + nproj_sum + nprojsize_sum + nprojsosize_sum + nprojsosize_sum + n_atom) * sizeof(double) + l_buff = (3*Ntypes + 3*n_atom + 4*size_sum + lmax_sum + nproj_sum + nprojsize_sum + nprojsosize_sum + nprojsosize_sum + 3*n_atom) * sizeof(double) + (6*Ntypes + 3*n_atom) * sizeof(int) + Ntypes * (L_PSD + L_ATMTYPE) * sizeof(char) + 0*(Ntypes+3*n_atom) *16; // last term is spare memory in case @@ -861,7 +858,7 @@ void bcast_SPARC_Atom(SPARC_OBJ *pSPARC) { MPI_Pack(pSPARC->IsFrac, pSPARC->Ntypes, MPI_INT, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(pSPARC->mvAtmConstraint, 3*n_atom, MPI_INT, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(pSPARC->IsSpin, pSPARC->Ntypes, MPI_INT, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(pSPARC->atom_spin, n_atom, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->atom_spin, 3*n_atom, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); for (i = 0; i < Ntypes; i++) { nproj = 0; for (l = 0; l <= lmaxv[i]; l++) { @@ -911,7 +908,7 @@ void bcast_SPARC_Atom(SPARC_OBJ *pSPARC) { // values to receive pSPARC->atom_pos = (double *)malloc(3*n_atom*sizeof(double)); pSPARC->mvAtmConstraint = (int *)malloc(3*n_atom*sizeof(int)); - pSPARC->atom_spin = (double *)malloc(n_atom*sizeof(double)); + pSPARC->atom_spin = (double *)malloc(3*n_atom*sizeof(double)); if (pSPARC->atom_pos == NULL || pSPARC->mvAtmConstraint == NULL || pSPARC->atom_spin == NULL) { printf("\nmemory cannot be allocated4\n"); exit(EXIT_FAILURE); @@ -969,7 +966,7 @@ void bcast_SPARC_Atom(SPARC_OBJ *pSPARC) { MPI_Unpack(buff, l_buff, &position, pSPARC->IsFrac, Ntypes, MPI_INT, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, pSPARC->mvAtmConstraint, 3*n_atom, MPI_INT, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, pSPARC->IsSpin, Ntypes, MPI_INT, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, pSPARC->atom_spin, n_atom, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->atom_spin, 3*n_atom, MPI_DOUBLE, MPI_COMM_WORLD); for (i = 0; i < Ntypes; i++) { nproj = 0; for (l = 0; l <= lmaxv[i]; l++) { @@ -1058,7 +1055,8 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->ChebDegree = pSPARC_Input->ChebDegree; pSPARC->CheFSI_Optmz = pSPARC_Input->CheFSI_Optmz; pSPARC->chefsibound_flag = pSPARC_Input->chefsibound_flag; - pSPARC->rhoTrigger = pSPARC_Input->rhoTrigger; //pSPARC->rhoTrigger--; + pSPARC->rhoTrigger = pSPARC_Input->rhoTrigger; + pSPARC->Nchefsi = pSPARC_Input->Nchefsi; pSPARC->FixRandSeed = pSPARC_Input->FixRandSeed; pSPARC->accuracy_level = pSPARC_Input->accuracy_level; pSPARC->scf_err_type = pSPARC_Input->scf_err_type; @@ -1260,12 +1258,12 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->Eband = 0.0; pSPARC->Entropy = 0.0; pSPARC->Etot = 0.0; + pSPARC->Escc = 0.0; // 3 different spin options if(pSPARC->spin_typ == 0) { // spin-unpolarized calculation pSPARC->Nspin = 1; - pSPARC->Nspden = 1; if (pSPARC->SOC_Flag == 1) { pSPARC->Nspinor = 2; } else { @@ -1277,43 +1275,48 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { if (!rank) printf("ERROR: Collinear spin could not be used with SOC, please use non-collinear spin (SPIN_TYP: 2)!\n"); exit(EXIT_FAILURE); } - pSPARC->Nspinor = 1; - pSPARC->Nspin = 2; - pSPARC->Nspden = 2; + pSPARC->Nspinor = 2; + pSPARC->Nspin = 2; } else if (pSPARC->spin_typ == 2) { // non-collinear spin calculation pSPARC->Nspin = 1; pSPARC->Nspinor = 2; - pSPARC->Nspden = 4; - if (!rank) printf("ERROR: non-collinear spin hasn't been implemented yet!\n"); - exit(EXIT_FAILURE); } else { - if (!rank) printf("ERROR: Please use 0 (spin-unpolarized) or 1 (collinear spin) for SPIN_TYP option.\n"); + if (!rank) printf("ERROR: Please use 0 (spin-unpolarized), 1 (collinear spin) or 2 (non-collinear spin) for SPIN_TYP option.\n"); exit(EXIT_FAILURE); } - pSPARC->occfac = 2.0/pSPARC->Nspin/pSPARC->Nspinor; + pSPARC->occfac = 2.0/pSPARC->Nspinor; + pSPARC->Nspinor_eig = pSPARC->Nspinor / pSPARC->Nspin; + // columns of vectors + pSPARC->Nspdentd = 1 + 2*(pSPARC->spin_typ > 0); // 1 1 3 3 + pSPARC->Nspdend = 1 + (pSPARC->spin_typ > 0); // 1 1 2 2 + pSPARC->Nspden = 1 << pSPARC->spin_typ; // 1 1 2 4 + pSPARC->Nmag = pSPARC->spin_typ * pSPARC->spin_typ; // 0 0 1 4 #ifdef DEBUG - if (!rank) - printf("spin_typ: %d, SOC_flag: %d, Nspin: %d, Nspinor: %d, Nspden: %d, occfac %.2f\n", - pSPARC->spin_typ, pSPARC->SOC_Flag, pSPARC->Nspin, pSPARC->Nspinor, pSPARC->Nspden, pSPARC->occfac); + if (!rank) { + printf("spin_typ: %d, SOC_flag: %d, Nspin: %d, Nspinor: %d, Nspinor_eig %d, occfac %.2f\n", + pSPARC->spin_typ, pSPARC->SOC_Flag, pSPARC->Nspin, pSPARC->Nspinor, pSPARC->Nspinor_eig, pSPARC->occfac); + printf("Nspdentd: %d, Nspdend: %d, Nspden: %d, Nmag: %d\n", + pSPARC->Nspdentd, pSPARC->Nspdend, pSPARC->Nspden, pSPARC->Nmag); + } #endif // estimate Nstates if not provided - if (pSPARC->Nstates == -1) { + if (pSPARC->Nstates < 0) { // estimate Nstates using the linear function y = 1.2 * x + 5 - pSPARC->Nstates = (int) ((pSPARC->Nelectron / 2) * 1.2 + 5) * pSPARC->Nspinor; - } - - if (pSPARC->Nspinor == 1) { - if (pSPARC->Nstates < (pSPARC->Nelectron / 2) && !pSPARC->SQFlag) { - if (!rank) printf("\nERROR: number of states is less than Nelectron/2!\n"); - exit(EXIT_FAILURE); - } - } else if (pSPARC->Nspinor == 2) { - if (pSPARC->Nstates < pSPARC->Nelectron && !pSPARC->SQFlag) { - if (!rank) printf("\nERROR: number of states is less than Nelectron!\n"); - exit(EXIT_FAILURE); + pSPARC->Nstates = (int) ((pSPARC->Nelectron / 2) * 1.2 + 5) * pSPARC->Nspinor_eig; + } else { + if (pSPARC->Nspinor_eig == 1) { + if (pSPARC->Nstates < (pSPARC->Nelectron / 2) && !pSPARC->SQFlag) { + if (!rank) printf("\nERROR: number of states is less than Nelectron/2!\n"); + exit(EXIT_FAILURE); + } + } else if (pSPARC->Nspinor_eig == 2) { + if (pSPARC->Nstates < pSPARC->Nelectron && !pSPARC->SQFlag) { + if (!rank) printf("\nERROR: number of states is less than Nelectron!\n"); + exit(EXIT_FAILURE); + } } } @@ -1429,9 +1432,9 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } // Value of tol used in xc functional - pSPARC->xc_rhotol = 1e-14; + pSPARC->xc_rhotol = 1e-10; pSPARC->xc_magtol = 1e-8; - pSPARC->xc_sigmatol = 1e-24; + pSPARC->xc_sigmatol = 1e-10; if (pSPARC->Beta < 0) { if (pSPARC->elec_T_type == 1) { // gaussian @@ -1470,7 +1473,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { if (pSPARC->BC == 1) { // dirichlet boundary pSPARC->BCx = 1; pSPARC->BCy = 1; pSPARC->BCz = 1; - } else if (pSPARC->BC == 2 || pSPARC->BC == 0) { + } else if (pSPARC->BC == 2) { // periodic in all three directions pSPARC->BCx = 0; pSPARC->BCy = 0; pSPARC->BCz = 0; } else if (pSPARC->BC == 3) { @@ -1550,20 +1553,29 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { CellParm_cyclix(pSPARC); } - // Provide number of spin - if(pSPARC->spin_typ == 0) - pSPARC->Nspin = 1; - else - pSPARC->Nspin = 2; - // Provide default spin if not already provided - if(pSPARC->spin_typ != 0) { // spin polarized calculation + if(pSPARC->spin_typ == 1) { // spin polarized calculation + srand(1); // TODO: provide this as a user input + count = 0; + for(i = 0; i < pSPARC->Ntypes; i++){ + if(pSPARC->IsSpin[i] == 0){ + for (atm = 0; atm < pSPARC->nAtomv[i]; atm++) { + pSPARC->atom_spin[3*count+2] = -pSPARC->Znucl[i] + 2 * pSPARC->Znucl[i] * ((double) rand() / RAND_MAX); // z direction + count++; + } + } else{ + count += pSPARC->nAtomv[i]; + } + } + } else if (pSPARC->spin_typ == 2) { srand(1); // TODO: provide this as a user input count = 0; for(i = 0; i < pSPARC->Ntypes; i++){ if(pSPARC->IsSpin[i] == 0){ for (atm = 0; atm < pSPARC->nAtomv[i]; atm++) { - pSPARC->atom_spin[count] = -pSPARC->Znucl[i] + 2 * pSPARC->Znucl[i] * ((double) rand() / RAND_MAX); + pSPARC->atom_spin[3*count] = -pSPARC->Znucl[i] + 2 * pSPARC->Znucl[i] * ((double) rand() / RAND_MAX); // x direction + pSPARC->atom_spin[3*count+1] = -pSPARC->Znucl[i] + 2 * pSPARC->Znucl[i] * ((double) rand() / RAND_MAX); // y direction + pSPARC->atom_spin[3*count+2] = -pSPARC->Znucl[i] + 2 * pSPARC->Znucl[i] * ((double) rand() / RAND_MAX); // z direction count++; } } else{ @@ -1818,12 +1830,15 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { #endif } #ifdef DEBUG - else - { + else { if (!rank) printf("Chebyshev polynomial degree (provided by user): npl = %d\n",pSPARC->ChebDegree); } #endif + if (pSPARC->rhoTrigger < 0) { + pSPARC->rhoTrigger = (pSPARC->spin_typ == 2 ? 6 : 4); + } + // set default simple (linear) mixing parameter to be the same as for pulay mixing if (pSPARC->MixingParameterSimple < 0.0) { pSPARC->MixingParameterSimple = pSPARC->MixingParameter; @@ -2233,11 +2248,6 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { #endif // #if !defined(USE_MKL) && !defined(USE_FFTW) if (pSPARC->ixc[2]) { - // if (pSPARC->spin_typ != 0) { - // if (rank == 0) - // printf(RED "ERROR: currently SCAN does not support spin polarization!\n" RESET); - // exit(EXIT_FAILURE); - // } if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->SQFlag) { if (!rank) printf(RED "ERROR: Spin-orbit coupling, hybrid and SQ are not supported in this version of SCAN implementation.\n" RESET); @@ -2331,11 +2341,6 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { printf(RED "ERROR: Hybrid functional, SCAN and SQ are not supported in this version of spin-orbit coupling implementation.\n" RESET); exit(EXIT_FAILURE); } - if (pSPARC->spin_typ == 1) { - if (rank == 0) - printf(RED "ERROR: Spin-polarized calculation is not supported in this version of spin-orbit coupling implementation.\n" RESET); - exit(EXIT_FAILURE); - } } if (pSPARC->CyclixFlag == 1) { @@ -2394,6 +2399,14 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->SQ_correction = 0; // The correction term in energy and forces hasn't been implemented in this version. } + if (pSPARC->spin_typ == 2) { + if (pSPARC->SQFlag || pSPARC->usefock || pSPARC->ixc[2] || pSPARC->CyclixFlag) { + if (!rank) + printf(RED "ERROR: SQ, Hybrid functional, SCAN and Cyclix are not supported in this version of non-collinear implementation." RESET); + exit(EXIT_FAILURE); + } + } + if (pSPARC->PrintPsiFlag[0] == 1 && pSPARC->PrintPsiFlag[1] < 0) { pSPARC->PrintPsiFlag[1] = 0; pSPARC->PrintPsiFlag[2] = pSPARC->Nspin-1; // spin start/end index pSPARC->PrintPsiFlag[3] = 0; pSPARC->PrintPsiFlag[4] = pSPARC->Nkpts-1; // k-point start/end index @@ -3167,7 +3180,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Aug 15, 2023) *\n"); + fprintf(output_fp,"* SPARC (version Sep 05, 2023) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); @@ -3324,7 +3337,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"TOL_SCF: %.2E\n",pSPARC->TOL_SCF); } else if (pSPARC->scf_err_type == 1) { fprintf(output_fp,"TOL_SCF_QE: %.2E\n",pSPARC->TOL_SCF); - if (pSPARC->Nspin > 1) { + if (pSPARC->spin_typ) { fprintf(output_fp,"#WARNING: TOL_SCF_QE is not appropriatly set up for spin-polarized systems\n"); } if (pSPARC->MixingVariable == 1) { @@ -3355,7 +3368,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"MIXING_PRECOND: truncated_kerker\n"); } - if (pSPARC->Nspin > 1) { + if (pSPARC->spin_typ) { if (pSPARC->MixingPrecondMag == 0) { fprintf(output_fp,"MIXING_PRECOND_MAG: none\n"); } else if (pSPARC->MixingPrecondMag == 1) { @@ -3399,7 +3412,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"PRECOND_FITPOW: %d\n",pSPARC->precond_fitpow); } - if (pSPARC->Nspin > 1) { + if (pSPARC->spin_typ) { if (pSPARC->MixingPrecondMag == 1) { fprintf(output_fp,"PRECOND_KERKER_KTF_MAG: %.10G\n",pSPARC->precond_kerker_kTF_mag); fprintf(output_fp,"PRECOND_KERKER_THRESH_MAG: %.10G\n",pSPARC->precond_kerker_thresh_mag); @@ -3410,7 +3423,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { if (pSPARC->PulayFrequency > 1) { fprintf(output_fp,"MIXING_PARAMETER_SIMPLE: %.10G\n",pSPARC->MixingParameterSimple); } - if (pSPARC->Nspin > 1) { + if (pSPARC->spin_typ) { fprintf(output_fp,"MIXING_PARAMETER_MAG: %.10G\n",pSPARC->MixingParameterMag); if (pSPARC->PulayFrequency > 1) { fprintf(output_fp,"MIXING_PARAMETER_SIMPLE_MAG: %.10G\n",pSPARC->MixingParameterSimpleMag); @@ -3421,6 +3434,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(output_fp,"PULAY_RESTART: %d\n",pSPARC->PulayRestartFlag); fprintf(output_fp,"REFERENCE_CUTOFF: %.10g\n",pSPARC->REFERENCE_CUTOFF); fprintf(output_fp,"RHO_TRIGGER: %d\n",pSPARC->rhoTrigger); + fprintf(output_fp,"NUM_CHEFSI: %d\n",pSPARC->Nchefsi); fprintf(output_fp,"FIX_RAND: %d\n",pSPARC->FixRandSeed); if (pSPARC->StandardEigenFlag == 1) fprintf(output_fp,"STANDARD_EIGEN: %d\n",pSPARC->StandardEigenFlag); @@ -3653,7 +3667,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, - MPI_INT, MPI_INT, MPI_INT, + MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, @@ -3688,7 +3702,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1, /* int */ + 1, 1, 1, 1, /* int */ 9, 3, L_QMASS, /* double array */ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, @@ -3748,6 +3762,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.CheFSI_Optmz, addr + i++); MPI_Get_address(&sparc_input_tmp.chefsibound_flag, addr + i++); MPI_Get_address(&sparc_input_tmp.rhoTrigger, addr + i++); + MPI_Get_address(&sparc_input_tmp.Nchefsi, addr + i++); MPI_Get_address(&sparc_input_tmp.FixRandSeed, addr + i++); MPI_Get_address(&sparc_input_tmp.accuracy_level, addr + i++); MPI_Get_address(&sparc_input_tmp.scf_err_type, addr + i++); diff --git a/src/lapVecRoutines.c b/src/lapVecRoutines.c index b55bd381..cfc4e214 100644 --- a/src/lapVecRoutines.c +++ b/src/lapVecRoutines.c @@ -36,14 +36,14 @@ */ void Lap_vec_mult( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, double *x, double *Lapx, MPI_Comm comm + const int ncol, const double c, double *x, const int ldi, double *Lapx, const int ldo, MPI_Comm comm ) { int dims[3], periods[3], my_coords[3]; MPI_Cart_get(comm, 3, dims, periods, my_coords); if(pSPARC->cell_typ == 0) { - Lap_vec_mult_orth(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, Lapx, comm, dims); + Lap_vec_mult_orth(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, ldi, Lapx, ldo, comm, dims); } else { MPI_Comm comm2; if (comm == pSPARC->kptcomm_topo) @@ -53,7 +53,7 @@ void Lap_vec_mult( //comm2 = pSPARC->comm_dist_graph_phi; // TODO: make the second communicator general rather than only for phi - Lap_vec_mult_nonorth(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, Lapx, comm, comm2, dims); + Lap_vec_mult_nonorth(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, ldi, Lapx, ldo, comm, comm2, dims); } } @@ -70,7 +70,7 @@ void poisson_residual(SPARC_OBJ *pSPARC, int N, double c, double *x, double *b, { int i; double t1 = MPI_Wtime(); - Lap_vec_mult(pSPARC, N, pSPARC->DMVertices, 1, c, x, r, comm); + Lap_vec_mult(pSPARC, N, pSPARC->DMVertices, 1, c, x, N, r, N, comm); double t2 = MPI_Wtime(); *time_info = t2 - t1; @@ -87,9 +87,9 @@ void poisson_residual(SPARC_OBJ *pSPARC, int N, double c, double *x, double *b, * */ void Lap_vec_mult_orth( - const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double *x, - double *y, MPI_Comm comm, const int *dims + const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, + const int ncol, const double a, const double c, const double *x, const int ldi, + double *y, const int ldo, MPI_Comm comm, const int *dims ) { unsigned i; @@ -97,7 +97,7 @@ void Lap_vec_mult_orth( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_orth( pSPARC, DMnd, DMVertices, 1, a, 0.0, c, NULL, - x+i*(unsigned)DMnd, y+i*(unsigned)DMnd, comm, dims + x+i*(unsigned)ldi, ldi, y+i*(unsigned)ldo, ldo, comm, dims ); } } @@ -306,13 +306,11 @@ void stencil_3axis_thread_v2( void Lap_plus_diag_vec_mult_orth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double *x, double *y, MPI_Comm comm, + const double *v, const double *x, const int ldi, double *y, const int ldo, MPI_Comm comm, const int *dims ) { -#define INDEX(n,i,j,k) ((n)*DMnd+(k)*DMnxny+(j)*DMnx+(i)) -#define INDEX_EX(n,i,j,k) ((n)*DMnd_ex+(k)*DMnxny_ex+(j)*DMnx_ex+(i)) -#define X(n,i,j,k) x[(n)*DMnd+(k)*DMnxny+(j)*DMnx+(i)] +#define X(n,i,j,k) x[(n)*ldi+(k)*DMnxny+(j)*DMnx+(i)] #define x_ex(n,i,j,k) x_ex[(n)*DMnd_ex+(k)*DMnxny_ex+(j)*DMnx_ex+(i)] #ifdef USE_EVA_MODULE @@ -464,13 +462,13 @@ void Lap_plus_diag_vec_mult_orth( } // copy x into extended x_ex - int n, kp, jp, ip; - int count = 0; + int n, kp, jp, ip, count; for (n = 0; n < ncol; n++) { + count = 0; for (kp = FDn; kp < DMnz_out; kp++) { for (jp = FDn; jp < DMny_out; jp++) { for (ip = FDn; ip < DMnx_out; ip++) { - x_ex(n,ip,jp,kp) = x[count++]; + x_ex(n,ip,jp,kp) = x[count++ + n*ldi]; } } } @@ -575,16 +573,6 @@ void Lap_plus_diag_vec_mult_orth( } } } - //bc = periods[nbr_i / 2]; - //for (n = 0; n < ncol; n++) { - // for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++) { - // for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++) { - // for (i = istart[nbrcount], ip = istart_in[nbr_i]; i < iend[nbrcount]; i++, ip++) { - // x_ex(n,ip,jp,kp) = X(n,i,j,k) * bc; - // } - // } - // } - //} } } @@ -598,7 +586,7 @@ void Lap_plus_diag_vec_mult_orth( stencil_3axis_thread_v2( x_ex+n*DMnd_ex, FDn, pshifty[1], pshifty_ex[1], pshiftz[1], pshiftz_ex[1], 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, - Lap_weights, w2_diag, _b, _v, y+n*DMnd + Lap_weights, w2_diag, _b, _v, y+n*ldo ); } @@ -618,8 +606,6 @@ void Lap_plus_diag_vec_mult_orth( EVA_buff_rhs_add(ncol, 0); #endif -#undef INDEX -#undef INDEX_EX #undef X #undef x_ex } @@ -631,8 +617,8 @@ void Lap_plus_diag_vec_mult_orth( */ void Lap_vec_mult_nonorth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double *x, - double *y, MPI_Comm comm, MPI_Comm comm2, const int *dims + const int ncol, const double a, const double c, const double *x, const int ldi, + double *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims ) { unsigned i; @@ -640,7 +626,7 @@ void Lap_vec_mult_nonorth( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_nonorth( pSPARC, DMnd, DMVertices, 1, a, 0.0, c, NULL, - x+i*(unsigned)DMnd, y+i*(unsigned)DMnd, comm, comm2, dims + x+i*(unsigned)ldi, ldi, y+i*(unsigned)ldo, ldo, comm, comm2, dims ); } } @@ -954,7 +940,7 @@ void snd_rcv_buffer( void Lap_plus_diag_vec_mult_nonorth( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double *x, double *y, MPI_Comm comm, MPI_Comm comm2, + const double *v, const double *x, const int ldi, double *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims ) { @@ -1055,7 +1041,7 @@ void Lap_plus_diag_vec_mult_nonorth( nbrcount = nbr_i; // TODO: Start loop over n here for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -1094,16 +1080,17 @@ void Lap_plus_diag_vec_mult_nonorth( double *x_ex = (double *)calloc(ncol * DMnd_ex, sizeof(double)); assert(x_ex != NULL); // copy x into extended x_ex - count = 0; + for (n = 0; n < ncol; n++) { nshift = n * DMnd_ex; + count = 0; for (kp = FDn; kp < DMnz_out; kp++) { kshift = nshift + kp * DMnxny_ex; for (jp = FDn; jp < DMny_out; jp++) { jshift = kshift + jp * DMnx_ex; for (ip = FDn; ip < DMnx_out; ip++) { ind = jshift + ip; - x_ex[ind] = x[count++]; + x_ex[ind] = x[count++ + n*ldi]; } } } @@ -1199,7 +1186,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (nbr_i = 0; nbr_i < 26; nbr_i++) { if(isnonzero[nbr_i]){ for (n = 0; n < ncol; n++) { - nshift = n * DMnd; nshift1 = n * DMnd_ex; + nshift = n * ldi; nshift1 = n * DMnd_ex; for (k = kstart[nbr_i], kp = kstart_in[nbr_i]; k < kend[nbr_i]; k++, kp++) { kshift = nshift + k * DMnxny; kshift1 = nshift1 + kp * DMnxny_ex; for (j = jstart[nbr_i], jp = jstart_in[nbr_i]; j < jend[nbr_i]; j++, jp++) { @@ -1229,7 +1216,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -1242,7 +1229,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -1255,7 +1242,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -1267,7 +1254,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 15){ @@ -1278,7 +1265,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_zex, FDn, DMnxny, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, 0, FDn, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, 0, FDn, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 16){ @@ -1289,7 +1276,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 17){ @@ -1304,7 +1291,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_5comp(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, Dx2+n*DMnd_yex, FDn, 1, DMnx, pshifty, pshifty_ex, DMnx_ex, DMnx, pshiftz, pshiftz_ex, DMnxexny, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; free(Dx2); Dx2 = NULL; @@ -1313,7 +1300,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_4comp_cyclix(pSPARC,x_ex+n*DMnd_ex, FDn, pshifty, pshifty_ex, pshiftz, pshiftz_ex, 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, - Lap_wt, w2_diag, _b, pSPARC->xin + DMVertices[0] * pSPARC->delta_x, a, _v, y+n*DMnd); + Lap_wt, w2_diag, _b, pSPARC->xin + DMVertices[0] * pSPARC->delta_x, a, _v, y+n*ldo); } } else if (pSPARC->cell_typ > 21 && pSPARC->cell_typ < 30) { // calculate Lx @@ -1325,7 +1312,7 @@ void Lap_plus_diag_vec_mult_nonorth( for (n = 0; n < ncol; n++) { stencil_5comp_cyclix(pSPARC,x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, - Lap_wt, w2_diag, _b, pSPARC->xin + DMVertices[0] * pSPARC->delta_x, a, _v, y+n*DMnd); + Lap_wt, w2_diag, _b, pSPARC->xin + DMVertices[0] * pSPARC->delta_x, a, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; diff --git a/src/lapVecRoutinesKpt.c b/src/lapVecRoutinesKpt.c index 9fa61bb0..6edfa406 100644 --- a/src/lapVecRoutinesKpt.c +++ b/src/lapVecRoutinesKpt.c @@ -40,20 +40,19 @@ */ void Lap_vec_mult_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double c, double _Complex *x, double _Complex *Lapx, int kpt, MPI_Comm comm + const int ncol, const double c, double _Complex *x, const int ldi, double _Complex *Lapx, const int ldo, int kpt, MPI_Comm comm ) { int dims[3], periods[3], my_coords[3]; MPI_Cart_get(comm, 3, dims, periods, my_coords); if(pSPARC->cell_typ == 0) { - Lap_vec_mult_orth_kpt(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, Lapx, comm, dims, kpt); + Lap_vec_mult_orth_kpt(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, ldi, Lapx, ldo, comm, dims, kpt); } else { MPI_Comm comm2; comm2 = pSPARC->kptcomm_topo_dist_graph; // TODO: make the second communicator general rather than only for phi - //Lap_vec_mult_nonorth(pSPARC, DMnd, DMVertices, ncol, c, x, Lapx, comm, comm2); - Lap_vec_mult_nonorth_kpt(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, Lapx, comm, comm2, dims, kpt); + Lap_vec_mult_nonorth_kpt(pSPARC, DMnd, DMVertices, ncol, 1.0, c, x, ldi, Lapx, ldo, comm, comm2, dims, kpt); } } @@ -67,8 +66,8 @@ void Lap_vec_mult_kpt( */ void Lap_vec_mult_orth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double _Complex *x, - double _Complex *y, MPI_Comm comm, const int *dims, const int kpt + const int ncol, const double a, const double c, const double _Complex *x, const int ldi, + double _Complex *y, const int ldo, MPI_Comm comm, const int *dims, const int kpt ) { unsigned i; @@ -76,7 +75,7 @@ void Lap_vec_mult_orth_kpt( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_orth_kpt( pSPARC, DMnd, DMVertices, 1, a, 0.0, c, NULL, - x+i*(unsigned)DMnd, y+i*(unsigned)DMnd, comm, dims, kpt + x+i*(unsigned)ldi, ldi, y+i*(unsigned)ldo, ldo, comm, dims, kpt ); } } @@ -180,13 +179,11 @@ void stencil_3axis_thread_complex_v2( void Lap_plus_diag_vec_mult_orth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double _Complex *x, double _Complex *y, MPI_Comm comm, + const double *v, const double _Complex *x, const int ldi, double _Complex *y, const int ldo, MPI_Comm comm, const int *dims, int kpt ) { -#define INDEX(n,i,j,k) ((n)*DMnd+(k)*DMnxny+(j)*DMnx+(i)) -#define INDEX_EX(n,i,j,k) ((n)*DMnd_ex+(k)*DMnxny_ex+(j)*DMnx_ex+(i)) -#define X(n,i,j,k) x[(n)*DMnd+(k)*DMnxny+(j)*DMnx+(i)] +#define X(n,i,j,k) x[(n)*ldi+(k)*DMnxny+(j)*DMnx+(i)] #define x_ex(n,i,j,k) x_ex[(n)*DMnd_ex+(k)*DMnxny_ex+(j)*DMnx_ex+(i)] #ifdef USE_EVA_MODULE @@ -209,7 +206,6 @@ void Lap_plus_diag_vec_mult_orth_kpt( int FDn = pSPARC->order / 2; - // The user has to make sure DMnd = DMnx * DMny * DMnz int DMnx = 1 - DMVertices[0] + DMVertices[1]; int DMny = 1 - DMVertices[2] + DMVertices[3]; int DMnz = 1 - DMVertices[4] + DMVertices[5]; @@ -342,13 +338,13 @@ void Lap_plus_diag_vec_mult_orth_kpt( } // copy x into extended x_ex - int n, kp, jp, ip; - int count = 0; + int n, kp, jp, ip, count; for (n = 0; n < ncol; n++) { + count = 0; for (kp = FDn; kp < DMnz_out; kp++) { for (jp = FDn; jp < DMny_out; jp++) { for (ip = FDn; ip < DMnx_out; ip++) { - x_ex(n,ip,jp,kp) = x[count++]; + x_ex(n,ip,jp,kp) = x[count++ + n*ldi]; } } } @@ -479,16 +475,6 @@ void Lap_plus_diag_vec_mult_orth_kpt( } } } - //bc = periods[nbr_i / 2]; - //for (n = 0; n < ncol; n++) { - // for (k = kstart[nbrcount], kp = kstart_in[nbr_i]; k < kend[nbrcount]; k++, kp++) { - // for (j = jstart[nbrcount], jp = jstart_in[nbr_i]; j < jend[nbrcount]; j++, jp++) { - // for (i = istart[nbrcount], ip = istart_in[nbr_i]; i < iend[nbrcount]; i++, ip++) { - // x_ex(n,ip,jp,kp) = X(n,i,j,k) * bc; - // } - // } - // } - //} } } @@ -502,7 +488,7 @@ void Lap_plus_diag_vec_mult_orth_kpt( stencil_3axis_thread_complex_v2( x_ex+n*DMnd_ex, FDn, pshifty[1], pshifty_ex[1], pshiftz[1], pshiftz_ex[1], 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, - Lap_weights, w2_diag, _b, _v, y+n*DMnd + Lap_weights, w2_diag, _b, _v, y+n*ldo ); } @@ -522,8 +508,6 @@ void Lap_plus_diag_vec_mult_orth_kpt( EVA_buff_rhs_add(ncol, 0); #endif -#undef INDEX -#undef INDEX_EX #undef X #undef x_ex } @@ -535,8 +519,8 @@ void Lap_plus_diag_vec_mult_orth_kpt( */ void Lap_vec_mult_nonorth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, - const int ncol, const double a, const double c, const double _Complex *x, - double _Complex *y, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt + const int ncol, const double a, const double c, const double _Complex *x, const int ldi, + double _Complex *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt ) { unsigned i; @@ -544,7 +528,7 @@ void Lap_vec_mult_nonorth_kpt( for (i = 0; i < ncol; i++) { Lap_plus_diag_vec_mult_nonorth_kpt( pSPARC, DMnd, DMVertices, 1, a, 0.0, c, NULL, - x+i*(unsigned)DMnd, y+i*(unsigned)DMnd, comm, comm2, dims, kpt + x+i*(unsigned)ldi, ldi, y+i*(unsigned)ldo, ldo, comm, comm2, dims, kpt ); } } @@ -583,7 +567,7 @@ double _Complex calculate_phase_factor(double kpt_vec[3], double trans_vec[3]) void Lap_plus_diag_vec_mult_nonorth_kpt( const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVertices, const int ncol, const double a, const double b, const double c, - const double *v, const double _Complex *x, double _Complex *y, MPI_Comm comm, MPI_Comm comm2, + const double *v, const double _Complex *x, const int ldi, double _Complex *y, const int ldo, MPI_Comm comm, MPI_Comm comm2, const int *dims, const int kpt ) { @@ -616,7 +600,6 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( int order = pSPARC->order; int FDn = order / 2; - // The user has to make sure DMnd = DMnx * DMny * DMnz int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; @@ -711,7 +694,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( nbrcount = nbr_i; // TODO: Start loop over n here for (n = 0; n < ncol; n++) { - nshift = n * DMnd; + nshift = n * ldi; for (k = kstart[nbrcount]; k < kend[nbrcount]; k++) { kshift = nshift + k * DMnxny; for (j = jstart[nbrcount]; j < jend[nbrcount]; j++) { @@ -750,16 +733,16 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( double _Complex *x_ex = (double _Complex *)calloc(ncol * DMnd_ex, sizeof(double _Complex)); assert(x_ex != NULL); // copy x into extended x_ex - count = 0; for (n = 0; n < ncol; n++) { nshift = n * DMnd_ex; + count = 0; for (kp = FDn; kp < DMnz_out; kp++) { kshift = nshift + kp * DMnxny_ex; for (jp = FDn; jp < DMny_out; jp++) { jshift = kshift + jp * DMnx_ex; for (ip = FDn; ip < DMnx_out; ip++) { ind = jshift + ip; - x_ex[ind] = x[count++]; + x_ex[ind] = x[count++ + n*ldi]; } } } @@ -862,7 +845,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( if(isnonzero[nbr_i]){ const double _Complex phase_factor = phase_factors[nbr_i]; for (n = 0; n < ncol; n++) { - nshift = n * DMnd; nshift1 = n * DMnd_ex; + nshift = n * ldi; nshift1 = n * DMnd_ex; for (k = kstart[nbr_i], kp = kstart_in[nbr_i]; k < kend[nbr_i]; k++, kp++) { kshift = nshift + k * DMnxny; kshift1 = nshift1 + kp * DMnxny_ex; for (j = jstart[nbr_i], jp = jstart_in[nbr_i]; j < jend[nbr_i]; j++, jp++) { @@ -895,7 +878,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -908,7 +891,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -921,7 +904,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; @@ -933,7 +916,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, FDn, 1, pshifty, pshifty_ex, DMnx_ex, pshiftz, pshiftz_ex, DMnxexny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 15){ @@ -944,7 +927,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_zex, FDn, DMnxny, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxny, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, 0, FDn, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, 0, FDn, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 16){ @@ -955,7 +938,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_4comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; } else if(pSPARC->cell_typ == 17){ @@ -970,7 +953,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_5comp_kpt(x_ex+n*DMnd_ex, Dx1+n*DMnd_xex, Dx2+n*DMnd_yex, FDn, 1, DMnx, pshifty, pshifty_ex, DMnx_ex, DMnx, pshiftz, pshiftz_ex, DMnxexny, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, FDn, 0, 0, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo); } free(Dx1); Dx1 = NULL; free(Dx2); Dx2 = NULL; @@ -978,7 +961,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( // calculate Lx for (n = 0; n < ncol; n++) { stencil_4comp_kpt_cyclix(pSPARC, x_ex+n*DMnd_ex, DMVertices, FDn, pshifty, pshifty_ex, pshiftz, pshiftz_ex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, Lap_wt, w2_diag, _b, _v, y+n*DMnd, a); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, Lap_wt, w2_diag, _b, _v, y+n*ldo, a); } } else if(pSPARC->cell_typ > 21 && pSPARC->cell_typ < 30){ // calculate Lx @@ -989,7 +972,7 @@ void Lap_plus_diag_vec_mult_nonorth_kpt( for (n = 0; n < ncol; n++) { stencil_5comp_kpt_cyclix(pSPARC, x_ex+n*DMnd_ex, Dx1+n*DMnd_yex, DMVertices, FDn, DMnx, pshifty, pshifty_ex, DMnx, pshiftz, pshiftz_ex, DMnxnyex, - 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*DMnd, a); + 0, DMnx, 0, DMny, 0, DMnz, FDn, FDn, FDn, 0, FDn, 0, Lap_wt, w2_diag, _b, _v, y+n*ldo, a); } free(Dx1); Dx1 = NULL; diff --git a/src/linearSolver.c b/src/linearSolver.c index 18f4537c..af061478 100644 --- a/src/linearSolver.c +++ b/src/linearSolver.c @@ -167,11 +167,11 @@ void AAR( * Ax is calculated by calling function Ax(). */ void CG(SPARC_OBJ *pSPARC, - void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, double *, MPI_Comm), - int N, int DMnd, int *DMVertices, double *x, double *b, double tol, int max_iter, MPI_Comm comm + void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, const int, double *, const int, MPI_Comm), + int DMnd, int *DMVertices, double *x, double *b, double tol, int max_iter, MPI_Comm comm ) { - int i, j, iter_count = 0, sqrt_n = (int)sqrt(N); + int i, j, iter_count = 0, sqrt_n = (int)sqrt(pSPARC->Nd); double *r, *d, *q, delta_new, delta_old, alpha, beta, err, b_2norm; r = (double *)calloc( DMnd , sizeof(double) ); @@ -183,7 +183,7 @@ void CG(SPARC_OBJ *pSPARC, Vector2Norm(b, DMnd, &b_2norm, comm); tol *= b_2norm; - Ax(pSPARC, DMnd, DMVertices, 1, 0.0, x, r, comm); + Ax(pSPARC, DMnd, DMVertices, 1, 0.0, x, DMnd, r, DMnd, comm); for (i = 0; i < DMnd; ++i){ r[i] = b[i] + r[i]; @@ -193,7 +193,7 @@ void CG(SPARC_OBJ *pSPARC, err = tol + 1.0; while(iter_count < max_iter && err > tol){ - Ax(pSPARC, DMnd, DMVertices, 1, 0.0, d, q, comm); + Ax(pSPARC, DMnd, DMVertices, 1, 0.0, d, DMnd, q, DMnd, comm); VectorDotProduct(d, q, DMnd, &alpha, comm); alpha = - delta_new * delta_new / alpha; @@ -203,7 +203,7 @@ void CG(SPARC_OBJ *pSPARC, // Restart every sqrt_n cycles. if ((iter_count % sqrt_n)==0) { - Ax(pSPARC, N, DMVertices, 1, 0.0, x, r, comm); + Ax(pSPARC, DMnd, DMVertices, 1, 0.0, x, DMnd, r, DMnd, comm); for (j = 0; j < DMnd; ++j){ r[j] = b[j] + r[j]; } diff --git a/src/md.c b/src/md.c index 8be05a9c..3127d6d4 100644 --- a/src/md.c +++ b/src/md.c @@ -25,6 +25,7 @@ #include "electrostatics.h" #include "readfiles.h" #include "eigenSolver.h" // Mesh2ChebDegree +#include "readfiles.h" #define max(a,b) ((a)>(b)?(a):(b)) diff --git a/src/mixing.c b/src/mixing.c index 4bd2d24e..a880c57e 100644 --- a/src/mixing.c +++ b/src/mixing.c @@ -14,6 +14,7 @@ #include #include #include +#include #include /* BLAS, LAPACK, LAPACKE routines */ #ifdef USE_MKL @@ -29,6 +30,7 @@ #include "lapVecRoutines.h" #include "isddft.h" #include "linearSolver.h" +#include "electronDensity.h" #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -53,7 +55,8 @@ void AndersonExtrapolation( double *f_wavg = (double *)malloc( N * sizeof(double) ); // find the weighted average vectors - AndersonExtrapWtdAvg(N, m, x_k, f_k, X, F, x_kp1, f_wavg, comm); + // use Nspden = 0, opt = 0 here. default as previous + AndersonExtrapWtdAvg(N, m, 0, 0, x_k, f_k, X, F, x_kp1, f_wavg, comm); // add beta * f to x_{k+1} for (i = 0; i < N; i++) @@ -71,7 +74,8 @@ void AndersonExtrapolation( * where Gamma = inv(F^T * F) * F^T * f. */ void AndersonExtrapWtdAvg( - const int N, const int m, const double *x_k, const double *f_k, + const int N, const int m, const int Nspden, const int opt, + const double *x_k, const double *f_k, const double *X, const double *F, double *x_wavg, double *f_wavg, MPI_Comm comm ) @@ -80,7 +84,7 @@ void AndersonExtrapWtdAvg( assert(Gamma != NULL); // find extrapolation weigths Gamma = inv(F^T * F) * F^T * f_k - AndersonExtrapCoeff(N, m, f_k, F, Gamma, comm); + AndersonExtrapCoeff(N, m, Nspden, opt, f_k, F, Gamma, comm); unsigned i; @@ -107,35 +111,19 @@ void AndersonExtrapWtdAvg( * Gamma = inv(F^T * F) * F^T * f. */ void AndersonExtrapCoeff( - const int N, const int m, const double *f, const double *F, - double* Gamma, MPI_Comm comm + const int N, const int m, const int Nspden, const int opt, + const double *f, const double *F, double* Gamma, MPI_Comm comm ) { -// #define FtF(i,j) FtF[(j)*m+(i)] - // int i, j; int matrank; double *FtF, *s; FtF = (double *)malloc( m * m * sizeof(double) ); s = (double *)malloc( m * sizeof(double) ); assert(FtF != NULL && s != NULL); - - //# If mkl-11.3 or later version is available, one may use cblas_dgemmt # - // calculate F^T * F, only update the LOWER part of the matrix - //cblas_dgemmt(CblasColMajor, CblasLower, CblasTrans, CblasNoTrans, - // m, N, 1.0, F, N, F, N, 0.0, FtF_Ftf, m); - //// copy the lower half of the matrix to the upper half (LOCAL) - //for (j = 0; j < m; j++) - // for (i = 0; i < j; i++) - // FtF_Ftf(i,j) = FtF_Ftf(j,i); - //# Otherwise use cblas_dgemm instead # - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, m, m, N, - 1.0, F, N, F, N, 0.0, FtF, m); - - // calculate F^T * f using CBLAS (LOCAL) - cblas_dgemv(CblasColMajor, CblasTrans, N, m, - 1.0, F, N, f, 1, 0.0, Gamma, 1); + compute_FtF(F, m, N, Nspden, opt, FtF); + compute_Ftf(F, f, m, N, Nspden, opt, Gamma); // Sum the local results of F^T * F and F^T * f (GLOBAL) MPI_Allreduce(MPI_IN_PLACE, FtF, m*m, MPI_DOUBLE, MPI_SUM, comm); @@ -146,7 +134,58 @@ void AndersonExtrapCoeff( free(s); free(FtF); -// #undef FtF +} + +void compute_FtF(const double *F, int m, int N, int Nspden, int opt, double *FtF) +{ +#define FtF(i,j) FtF[i+j*m] + if (Nspden == 4) { + for (int i = 0; i < m; i++) { + for (int j = i; j < m; j++) { + FtF(i,j) = dotprod_nc(F+i*N, F+j*N, N, opt); + if (j != i) FtF(j,i) = FtF(i,j); + } + } + } else { + // calculate F^T * F using CBLAS (LOCAL) + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, m, m, N, + 1.0, F, N, F, N, 0.0, FtF, m); + } +#undef FtF +} + +void compute_Ftf(const double *F, const double *f, int m, int N, int Nspden, int opt, double *Ftf) +{ + if (Nspden == 4) { + for (int i = 0; i < m; i++) { + Ftf[i] = dotprod_nc(F+i*N, f, N, opt); + } + } else { + // calculate F^T * f using CBLAS (LOCAL) + cblas_dgemv(CblasColMajor, CblasTrans, N, m, + 1.0, F, N, f, 1, 0.0, Ftf, 1); + } +} + +double dotprod_nc(const double *vec1, const double *vec2, int N, int opt) +{ + double dotprod = 0; + if (opt == 1) { // potential mixing + for (int i = 0; i < N/2; i++) { + dotprod += vec1[i] * vec2[i]; + } + double sum_temp = 0; + for (int i = N/2; i < N; i++) { + sum_temp += vec1[i] * vec2[i]; + } + dotprod += 2*sum_temp; + } else { // density mixing + for (int i = 0; i < N; i++) { + dotprod += vec1[i] * vec2[i]; + } + dotprod *= 0.5; + } + return dotprod; } @@ -178,21 +217,18 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int N, p, m, i, i_hist; - double omega, beta, omega_mag, beta_mag, *g_k, *f_k, *Pf, *x_k, - *x_km1, *x_kp1, *f_km1, *R, *F; - int sindx_rho = (pSPARC->Nspin == 2) * pSPARC->Nd_d; - + + double *g_k = NULL, *x_kp1 = NULL; double precond_tol = pSPARC->TOL_PRECOND; - N = pSPARC->Nd_d * pSPARC->Nspin; - m = pSPARC->MixingHistory; - p = pSPARC->PulayFrequency; - beta = pSPARC->MixingParameter; - omega = pSPARC->MixingParameterSimple; - beta_mag = pSPARC->MixingParameterMag; - omega_mag = pSPARC->MixingParameterSimpleMag; + int DMnd = pSPARC->Nd_d; + int N = DMnd * pSPARC->Nspden; + int m = pSPARC->MixingHistory; + int p = pSPARC->PulayFrequency; + double beta = pSPARC->MixingParameter; + double omega = pSPARC->MixingParameterSimple; + double beta_mag = pSPARC->MixingParameterMag; + double omega_mag = pSPARC->MixingParameterSimpleMag; // flag for Pulay (Anderson extrapolation) mixing, otherwise apply simple mixing int Pulay_mixing_flag = (int) ((iter_count+1) % p == 0 && iter_count > 0); @@ -209,46 +245,56 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) // Note that x_kp1 points to the same location as g_k! // the unmixed g_k will be overwritten in the end if (pSPARC->MixingVariable == 0) { // density mixing - g_k = x_kp1 = pSPARC->electronDens + sindx_rho; + if (pSPARC->spin_typ == 0) { + g_k = x_kp1 = pSPARC->electronDens; + } else { + g_k = x_kp1 = (double *) malloc(N*sizeof(double)); + memcpy(g_k, pSPARC->electronDens, sizeof(double)*DMnd); // rho + if (pSPARC->spin_typ == 1) { + memcpy(g_k+DMnd, pSPARC->mag, sizeof(double)*DMnd); // magz + } else { + memcpy(g_k+DMnd, pSPARC->mag+DMnd, sizeof(double)*DMnd*3); // magx magy magz + } + } } else if (pSPARC->MixingVariable == 1) { // potential mixing g_k = x_kp1 = pSPARC->Veff_loc_dmcomm_phi; } else { exit(EXIT_FAILURE); } - x_k = pSPARC->mixing_hist_xk; // the current mixed var x (x^{in}_k) - x_km1 = pSPARC->mixing_hist_xkm1; // x_{k-1} - f_k = pSPARC->mixing_hist_fk; // f_k = g(x_k) - x_k - f_km1 = pSPARC->mixing_hist_fkm1; // f_{k-1} - R = pSPARC->mixing_hist_Xk; // [x_{k-m+1} - x_{k-m}, ... , x_k - x_{k-1}] - F = pSPARC->mixing_hist_Fk; // [f_{k-m+1} - f_{k-m}, ... , f_k - f_{k-1}] - Pf = pSPARC->mixing_hist_Pfk; // the preconditioned residual + double *x_k = pSPARC->mixing_hist_xk; // the current mixed var x (x^{in}_k) + double *x_km1 = pSPARC->mixing_hist_xkm1; // x_{k-1} + double *f_k = pSPARC->mixing_hist_fk; // f_k = g(x_k) - x_k + double *f_km1 = pSPARC->mixing_hist_fkm1; // f_{k-1} + double *R = pSPARC->mixing_hist_Xk; // [x_{k-m+1} - x_{k-m}, ... , x_k - x_{k-1}] + double *F = pSPARC->mixing_hist_Fk; // [f_{k-m+1} - f_{k-m}, ... , f_k - f_{k-1}] + double *Pf = pSPARC->mixing_hist_Pfk; // the preconditioned residual // update old residual f_{k-1} if (iter_count > 0) { - for (i = 0; i < N; i++) f_km1[i] = f_k[i]; + for (int i = 0; i < N; i++) f_km1[i] = f_k[i]; } // compute current residual - for (i = 0; i < N; i++) f_k[i] = g_k[i] - x_k[i]; + for (int i = 0; i < N; i++) f_k[i] = g_k[i] - x_k[i]; // *** store residual & iteration history *** // if (iter_count > 0) { - i_hist = (iter_count - 1) % m; + int i_hist = (iter_count - 1) % m; if (pSPARC->PulayRestartFlag && i_hist == 0) { // TODO: check if this is necessary! - for (i = 0; i < N*(m-1); i++) { + for (int i = 0; i < N*(m-1); i++) { R[N+i] = F[N+i] = 0.0; // set all cols to 0 (except for 1st col) } // set 1st cols of R and F - for (i = 0; i < N; i++) { + for (int i = 0; i < N; i++) { // R[i] = Dx[i]; R[i] = x_k[i] - x_km1[i]; // F[i] = f[i] - f_old[i]; F[i] = f_k[i] - f_km1[i]; } } else { - for (i = 0; i < N; i++) { + for (int i = 0; i < N; i++) { // R(i, i_hist) = Dx[i]; R(i, i_hist) = x_k[i] - x_km1[i]; // F(i, i_hist) = f[i] - f_old[i]; @@ -268,7 +314,7 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) // Anderson extrapolation // find weighted average x_wavg, f_wavg AndersonExtrapWtdAvg( - N, m, x_k, f_k, R, F, x_wavg, f_wavg, pSPARC->dmcomm_phi + N, m, pSPARC->Nspden, pSPARC->MixingVariable, x_k, f_k, R, F, x_wavg, f_wavg, pSPARC->dmcomm_phi ); } else { // Simple (linear) mixing @@ -278,24 +324,12 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) } } - // calculate total density and magnetization density for spin-calculation - double *f_tot, *f_mag = NULL, sum_f_tot = 0.0, sum_f_mag = 0.0; - if (pSPARC->spin_typ != 0) { - f_tot = (double *)malloc(pSPARC->Nd_d * sizeof(double)); - f_mag = (double *)malloc(pSPARC->Nd_d * sizeof(double)); - assert(f_tot != NULL); - assert(f_mag != NULL); - for (i = 0; i < pSPARC->Nd_d; i++){ - // weighted average of residual of total density/potential - f_tot[i] = f_wavg[i] + f_wavg[pSPARC->Nd_d+i]; - // weighted average of residual of magnetization density/potential - f_mag[i] = f_wavg[i] - f_wavg[pSPARC->Nd_d+i]; - } - VectorSum(f_tot, pSPARC->Nd_d, &sum_f_tot, pSPARC->dmcomm_phi); - VectorSum(f_mag, pSPARC->Nd_d, &sum_f_mag, pSPARC->dmcomm_phi); - } else { - f_tot = f_wavg; // for spin-unpolarized calculations, f_tot is just f_wavg - // f_mag is N/A for spin-unporlaized calculations + // calculate total density and magnetization density for spin-calculation + double sum_f[4] = {0,0,0,0}; + if (pSPARC->spin_typ > 0) { + for (int n = 0; n < pSPARC->Nspden; n++) { + VectorSum(f_wavg+n*DMnd, DMnd, sum_f+n, pSPARC->dmcomm_phi); + } } // apply preconditioner if required, Pf = amix * (P * f_tot) @@ -305,88 +339,61 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) double idiemac = pSPARC->precond_kerker_thresh; // precondition the residual of total density/potential Kerker_precond( - pSPARC, f_tot, amix, - k_TF, idiemac, precond_tol, pSPARC->Nd_d, + pSPARC, f_wavg, amix, + k_TF, idiemac, precond_tol, DMnd, pSPARC->DMVertices, Pf, pSPARC->dmcomm_phi ); } } else { // un-preconditioned, i.e., P = amix * I - for (int i = 0; i < pSPARC->Nd_d; i++) { - Pf[i] = amix * f_tot[i]; + for (int i = 0; i < DMnd; i++) { + Pf[i] = amix * f_wavg[i]; } } // Apply preconditioner for magnetization density - if (pSPARC->spin_typ != 0) { - if (pSPARC->MixingPrecondMag != 0) { - if (pSPARC->MixingPrecondMag == 1) { // Kerker preconditioner - double k_TF_mag = pSPARC->precond_kerker_kTF_mag; - double idiemac_mag = pSPARC->precond_kerker_thresh_mag; - Kerker_precond( - pSPARC, f_mag, amix_mag, - k_TF_mag, idiemac_mag, precond_tol, pSPARC->Nd_d, - pSPARC->DMVertices, Pf+pSPARC->Nd_d, pSPARC->dmcomm_phi - ); // precondition the residual of magnetization density - } - } else { - // un-preconditioned, i.e., P = amix_mag * I - for (int i = 0; i < pSPARC->Nd_d; i++) { - Pf[i+pSPARC->Nd_d] = amix_mag * f_mag[i]; + if (pSPARC->MixingPrecondMag == 1) { // Kerker preconditioner + double k_TF_mag = pSPARC->precond_kerker_kTF_mag; + double idiemac_mag = pSPARC->precond_kerker_thresh_mag; + for (int n = 1; n < pSPARC->Nspden; n++) { + Kerker_precond( + pSPARC, f_wavg+n*DMnd, amix_mag, + k_TF_mag, idiemac_mag, precond_tol, DMnd, + pSPARC->DMVertices, Pf+n*DMnd, pSPARC->dmcomm_phi + ); // precondition the residual of magnetization density + } + } else { + // un-preconditioned, i.e., P = amix_mag * I + for (int n = 1; n < pSPARC->Nspden; n++) { + for (int i = 0; i < DMnd; i++) { + Pf[i+n*DMnd] = amix_mag * f_wavg[i+n*DMnd]; } } } - // shift Pf_tot and Pf_mag so that the integral is - // preserved, note that mixing param is already applied - // shift Pf_tot and Pf_mag - if (pSPARC->spin_typ != 0) { - double sum_Pf_tot; - VectorSum(Pf, pSPARC->Nd_d, &sum_Pf_tot, pSPARC->dmcomm_phi); - double shift_Pf_tot = (sum_f_tot - sum_Pf_tot) / pSPARC->Nd; - VectorShift(Pf, pSPARC->Nd_d, shift_Pf_tot, pSPARC->dmcomm_phi); - - double sum_Pf_mag; - VectorSum(Pf+pSPARC->Nd_d, pSPARC->Nd_d, &sum_Pf_mag, pSPARC->dmcomm_phi); - double shift_Pf_mag = (sum_f_mag - sum_Pf_mag) / pSPARC->Nd; - VectorShift(Pf+pSPARC->Nd_d, pSPARC->Nd_d, shift_Pf_mag, pSPARC->dmcomm_phi); + // shift Pf so that the integral is preserved + // note that mixing param is already applied shift Pf + double sum_Pf[4] = {0,0,0,0}; + if (pSPARC->spin_typ > 0) { + for (int n = 0; n < pSPARC->Nspden; n++) { + VectorSum(Pf+n*DMnd, DMnd, sum_Pf+n, pSPARC->dmcomm_phi); + double shift = (sum_f[n] - sum_Pf[n]) / pSPARC->Nd; + VectorShift(Pf+n*DMnd, DMnd, shift, pSPARC->dmcomm_phi); + } } // find x_{k+1} := x_wavg + Pf (mixing param is included in Pf) - if (pSPARC->spin_typ == 0) { // spin-unpolarized - for (i = 0; i < N; i++) - x_kp1[i] = x_wavg[i] + Pf[i]; - } else { // spin-polarized - for (i = 0; i < pSPARC->Nd_d; i++) { - int j = i + pSPARC->Nd_d; - double Pf_tot = Pf[i], Pf_mag = Pf[j]; - x_kp1[i] = x_wavg[i] + (Pf_tot + Pf_mag)/2.0; // spin-up - x_kp1[j] = x_wavg[j] + (Pf_tot - Pf_mag)/2.0; // spin-down - } - } - - free(x_wavg); - free(f_wavg); - if (pSPARC->spin_typ != 0) { - free(f_tot); - free(f_mag); - } + for (int i = 0; i < N; i++) x_kp1[i] = x_wavg[i] + Pf[i]; // for density mixing, need to check if rho < 0 if (pSPARC->MixingVariable == 0) { int neg_flag = 0; - for (i = 0; i < N; i++) { + for (int i = 0; i < DMnd; i++) { if (x_kp1[i] < 0.0) { x_kp1[i] = 0.0; neg_flag = 1; } } - - if(pSPARC->spin_typ != 0) { - for (i = 0; i < pSPARC->Nd_d; i++) - pSPARC->electronDens[i] = x_kp1[i] + x_kp1[pSPARC->Nd_d + i]; - } - MPI_Allreduce(MPI_IN_PLACE, &neg_flag, 1, MPI_INT, MPI_SUM, pSPARC->dmcomm_phi); @@ -397,30 +404,42 @@ void Mixing_periodic_pulay(SPARC_OBJ *pSPARC, int iter_count) // scale electron density so that PosCharge + NegCharge = NetCharge double int_rho = 0.0; if (pSPARC->CyclixFlag) { - double temp_sum = 0; - for (i = 0; i < pSPARC->Nspin; i++) { - VectorSum_wt(x_kp1 + i*pSPARC->Nd_d, pSPARC->Intgwt_phi, pSPARC->Nd_d, &temp_sum, pSPARC->dmcomm_phi); - } - int_rho += temp_sum; + VectorSum_wt(x_kp1, pSPARC->Intgwt_phi, DMnd, &int_rho, pSPARC->dmcomm_phi); } else { - VectorSum(x_kp1, N, &int_rho, pSPARC->dmcomm_phi); + VectorSum(x_kp1, DMnd, &int_rho, pSPARC->dmcomm_phi); int_rho *= pSPARC->dV; } double scal_fac = -pSPARC->NegCharge / int_rho; - int len = pSPARC->spin_typ ? 3 * pSPARC->Nd_d : pSPARC->Nd_d; - for (int i = 0; i < len; i++) { - pSPARC->electronDens[i] *= scal_fac; + for (int i = 0; i < DMnd; i++) { + x_kp1[i] *= scal_fac; } - } + + if (pSPARC->spin_typ == 1) { + memcpy(pSPARC->electronDens, x_kp1, sizeof(double)*DMnd); // rho + memcpy(pSPARC->mag, x_kp1+DMnd, sizeof(double)*DMnd); // magz + Calculate_diagonal_Density(pSPARC, DMnd, pSPARC->mag, pSPARC->electronDens, pSPARC->electronDens+DMnd, pSPARC->electronDens+2*DMnd); + } else if (pSPARC->spin_typ == 2) { + memcpy(pSPARC->electronDens, x_kp1, sizeof(double)*DMnd); // rho + memcpy(pSPARC->mag+DMnd, x_kp1+DMnd, sizeof(double)*DMnd*3); // magx magy magz + Calculate_Magnorm(pSPARC, DMnd, pSPARC->mag+DMnd, pSPARC->mag+2*DMnd, pSPARC->mag+3*DMnd, pSPARC->mag); + Calculate_diagonal_Density(pSPARC, DMnd, pSPARC->mag, pSPARC->electronDens, pSPARC->electronDens+DMnd, pSPARC->electronDens+2*DMnd); + } + } + + free(x_wavg); + free(f_wavg); // update x_km1 and x_k - for (i = 0; i < N; i++) { + for (int i = 0; i < N; i++) { // update x_{k-1} = x_k x_km1[i] = x_k[i]; // update x_k = x_{k+1}; x_k[i] = x_kp1[i]; - } + } + if (pSPARC->MixingVariable == 0) { + if (pSPARC->spin_typ) free(x_kp1); + } #undef R #undef F } @@ -466,7 +485,7 @@ void Kerker_precond( double *Lf; Lf = (double *)malloc(DMnd * sizeof(double)); // find Lf = (L - idemac*lambda_TF^2)f - Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, -lambda_TF*lambda_TF*idiemac, f, Lf, comm); + Lap_vec_mult(pSPARC, DMnd, DMVertices, 1, -lambda_TF*lambda_TF*idiemac, f, DMnd, Lf, DMnd, comm); //** solve -(L - lambda_TF^2) * Pf = Lf for Pf **// double omega = 0.6, beta = 0.6; diff --git a/src/nlocVecRoutines.c b/src/nlocVecRoutines.c index 1910b058..b43afcb1 100644 --- a/src/nlocVecRoutines.c +++ b/src/nlocVecRoutines.c @@ -281,8 +281,8 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ // first allocate memory for the rectangular rc-region, resize later to the spherical rc-region Atom_Influence_nloc_temp.grid_pos[count_overlap_nloc] = (int *)malloc(sizeof(int) * ndc); + count = 0; if(pSPARC->cell_typ == 0) { - count = 0; for (k = Atom_Influence_nloc_temp.zs[count_overlap_nloc]; k <= Atom_Influence_nloc_temp.ze[count_overlap_nloc]; k++) { k_DM = k - DMVertices[4]; z2 = k * pSPARC->delta_z - z0_i; @@ -304,7 +304,6 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } } else if(pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20) { - count = 0; for (k = Atom_Influence_nloc_temp.zs[count_overlap_nloc]; k <= Atom_Influence_nloc_temp.ze[count_overlap_nloc]; k++) { k_DM = k - DMVertices[4]; z = k * pSPARC->delta_z - z0_i; @@ -324,7 +323,6 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ } } } else if(pSPARC->cell_typ > 20 && pSPARC->cell_typ < 30) { - count = 0; for (k = Atom_Influence_nloc_temp.zs[count_overlap_nloc]; k <= Atom_Influence_nloc_temp.ze[count_overlap_nloc]; k++) { k_DM = k - DMVertices[4]; z = k * pSPARC->delta_z; @@ -462,7 +460,7 @@ void CalculateNonlocalProjectors(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ **nlocProj, (*nlocProj) = (NLOC_PROJ_OBJ *)malloc( sizeof(NLOC_PROJ_OBJ) * pSPARC->Ntypes ); // TODO: deallocate!! double *Intgwt = NULL; - double y0, z0, xi, yi, zi, xx, yy, zz; + double y0, z0, xi, yi, zi; double ty, tz; double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; if (pSPARC->CyclixFlag) { @@ -841,7 +839,7 @@ void CalculateNonlocalInnerProductIndex(SPARC_OBJ *pSPARC) * @brief Calculate Vnl times vectors in a matrix-free way. */ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double *x, double *Hx, MPI_Comm comm) + NLOC_PROJ_OBJ *nlocProj, int ncol, double *x, int ldi, double *Hx, int ldo, MPI_Comm comm) { int i, n, np, count; /* compute nonlocal operator times vector(s) */ @@ -859,7 +857,7 @@ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *At atom_index = Atom_Influence_nloc[ityp].atom_index[iat]; for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - x_rc[n*ndc+i] = x[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; + x_rc[n*ndc+i] = x[n*ldi + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; } } if (pSPARC->CyclixFlag) { @@ -918,7 +916,7 @@ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *At alpha+pSPARC->IP_displ[atom_index]*ncol, nlocProj[ityp].nproj, 0.0, Vnlx, ndc); for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - Hx[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; + Hx[n*ldo + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; } } free(Vnlx); @@ -932,7 +930,7 @@ void Vnl_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *At * @brief Calculate Vnl times vectors in a matrix-free way with Bloch factor */ void Vnl_vec_mult_kpt(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, double _Complex *Hx, int kpt, MPI_Comm comm) + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, int ldi, double _Complex *Hx, int ldo, int kpt, MPI_Comm comm) { int i, n, np, count; /* compute nonlocal operator times vector(s) */ @@ -969,7 +967,7 @@ void Vnl_vec_mult_kpt(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ atom_index = Atom_Influence_nloc[ityp].atom_index[iat]; for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - x_rc[n*ndc+i] = x[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; + x_rc[n*ndc+i] = x[n*ldi + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; } } if (pSPARC->CyclixFlag) { @@ -1034,7 +1032,7 @@ void Vnl_vec_mult_kpt(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ alpha+pSPARC->IP_displ[atom_index]*ncol, nlocProj[ityp].nproj, &b, Vnlx, ndc); for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - Hx[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; + Hx[n*ldo + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; } } free(Vnlx); diff --git a/src/occupation.c b/src/occupation.c index 0e99599a..826f84bc 100644 --- a/src/occupation.c +++ b/src/occupation.c @@ -51,34 +51,22 @@ double Calculate_occupation(SPARC_OBJ *pSPARC, double x1, double x2, double tol, // find fermi level using Brent's method // Efermi = Calculate_FermiLevel(pSPARC, x1, x2, tol, max_iter, occ_constraint); int totalLambdaNumber = pSPARC->Nspin * pSPARC->Nkpts_sym * Ns; - pSPARC->totalLambdaArray = (double *)calloc(totalLambdaNumber, sizeof(double)); - double *totalLambdaArray = pSPARC->totalLambdaArray; + double *totalLambdaArray = (double *)calloc(totalLambdaNumber, sizeof(double)); collect_all_lambda(pSPARC, totalLambdaArray); Efermi = local_Calculate_FermiLevel(pSPARC, x1, x2, totalLambdaArray, tol, max_iter, local_occ_constraint); // find occupations - if (pSPARC->isGammaPoint) { // for gamma-point systems - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (k = 0; k < Nk; k++) { for (n = 0; n < Ns; n++) { g_nk = smearing_function( - pSPARC->Beta, pSPARC->lambda[n+spn_i*Ns], Efermi, pSPARC->elec_T_type + pSPARC->Beta, pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns], Efermi, pSPARC->elec_T_type ); - pSPARC->occ[n+spn_i*Ns] = g_nk; + pSPARC->occ[n+k*Ns+spn_i*Nk*Ns] = g_nk; } } - } else { // for k-points - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for (k = 0; k < Nk; k++) { - for (n = 0; n < Ns; n++) { - g_nk = smearing_function( - pSPARC->Beta, pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns], Efermi, pSPARC->elec_T_type - ); - pSPARC->occ[n+k*Ns+spn_i*Nk*Ns] = g_nk; - } - } - } } - free(pSPARC->totalLambdaArray); + free(totalLambdaArray); return Efermi; } @@ -94,6 +82,15 @@ void collect_all_lambda(SPARC_OBJ *pSPARC, double *totalLambdaArray) int kpt_start_indx = pSPARC->kpt_start_indx; int *kptBridgeCounts = (int *)malloc(sizeof(int) * (pSPARC->npkpt)); int *kptBridgeDispls = (int *)malloc(sizeof(int) * (pSPARC->npkpt)); // used for collecting all lambdas in this spin communicator through kpt_bridge_comm + int Nkpts_by_npkpt = pSPARC->Nkpts_sym / pSPARC->npkpt; + int Nkpts_mod_npkpt = pSPARC->Nkpts_sym % pSPARC->npkpt; + kptBridgeDispls[0] = 0; + for (int i = 0; i < pSPARC->npkpt; i++){ + kptBridgeCounts[i] = (Nkpts_by_npkpt + (int) (i < Nkpts_mod_npkpt)) * Ns; + if (i != (pSPARC->npkpt-1)) + kptBridgeDispls[i+1] = kptBridgeDispls[i] + kptBridgeCounts[i]; + } + double *theSpinLambdaArray = (double *)malloc(sizeof(double) * (Ns * pSPARC->Nkpts_sym)); // used for saving all lambdas in this spin communicator if (pSPARC->isGammaPoint) { @@ -106,9 +103,6 @@ void collect_all_lambda(SPARC_OBJ *pSPARC, double *totalLambdaArray) // distribution of totalLambdaArray: [spin_up_k0, spin_up_k1, ..., spin_dn_k0, spin_dn_k1, ...] // sum over processes with the same rank in kptcomm to find g int localArrayLength = Ns * Nk; - MPI_Allgather(&localArrayLength, 1, MPI_INT, kptBridgeCounts, 1, MPI_INT, pSPARC->kpt_bridge_comm); - int localArrayDispl = Ns * kpt_start_indx; - MPI_Allgather(&localArrayDispl, 1, MPI_INT, kptBridgeDispls, 1, MPI_INT, pSPARC->kpt_bridge_comm); if (pSPARC->Nspin_spincomm == 1) { // 2 spins are divided into 2 spin-comm MPI_Allgatherv(pSPARC->lambda, Ns * pSPARC->Nkpts_kptcomm, MPI_DOUBLE, theSpinLambdaArray, kptBridgeCounts, kptBridgeDispls, @@ -135,7 +129,7 @@ void collect_all_lambda(SPARC_OBJ *pSPARC, double *totalLambdaArray) if (fabs(totalLambdaArray[count + Ns * pSPARC->Nkpts_sym * (spin_start_indx + spinIndex) + Ns * kpt_start_indx] - pSPARC->lambda[count + Ns * pSPARC->Nkpts_kptcomm * spinIndex]) > 1e-8) printf("lambda %d local spin %d kpt %d (global spin %d kpt %d) is different after gather! %.9f %.9f\n", bandIndex, spinIndex, kptIndex, spinIndex + spin_start_indx, kptIndex + kpt_start_indx, totalLambdaArray[count + Ns * pSPARC->Nkpts_sym * (spin_start_indx + spinIndex) + Ns * kpt_start_indx], - pSPARC->lambda[Ns * pSPARC->Nkpts_kptcomm * spinIndex]); + pSPARC->lambda[count + Ns * pSPARC->Nkpts_kptcomm * spinIndex]); count++; } } @@ -262,25 +256,20 @@ double Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, double tol, * */ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, double *totalLambdaArray, double tol, int max_iter, - double (*constraint)(SPARC_OBJ *, double)) + double (*constraint)(SPARC_OBJ *, double, double *)) { #define EPSILON 1e-16 #define SIGN(a, b) ((b) > 0.0 ? fabs((a)) : -fabs((a))) - if (pSPARC->SQFlag == 1) - { - if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) - return 0.0; - } - else - { - if (pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) - return 0.0; + if (pSPARC->SQFlag == 1) { + if (pSPARC->pSQ->dmcomm_SQ == MPI_COMM_NULL) return 0.0; + } else { + if (pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return 0.0; } // let all root processors in each kptcomm work together to find fermi energy. int iter; double tol1q, eq; double a = min(x1, x2), b = max(x1, x2), c = b, d, e, min1, min2; - double fa = constraint(pSPARC, a), fb = constraint(pSPARC, b), fc, p, q, r, s, tol1, xm; + double fa = constraint(pSPARC, a, totalLambdaArray), fb = constraint(pSPARC, b, totalLambdaArray), fc, p, q, r, s, tol1, xm; d = e = min1 = min2 = fc = p = q = r = s = tol1 = xm = 0; int rank; @@ -288,14 +277,13 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl // if the given upperbound and lowerbound are not good enough, expand the bounds automatically int ext_count = 0; - while (fa * fb > 0.0 && ext_count++ < 10) - { + while (fa * fb > 0.0 && ext_count++ < 10) { double w = b - a; a -= w / 2.0; b += w / 2.0; c = b; - fa = constraint(pSPARC, a); - fb = constraint(pSPARC, b); + fa = constraint(pSPARC, a, totalLambdaArray); + fb = constraint(pSPARC, b, totalLambdaArray); #ifdef DEBUG if (rank == 0) printf("Fermi level calculation: expanded bounds = (%10.6E,%10.6E), (fa,fb) = (%10.6E,%10.6E)\n", @@ -303,8 +291,7 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl #endif } - if (fa * fb > 0.0) - { + if (fa * fb > 0.0) { if (rank == 0) printf("Cannot find root in Brent's method!\n" " original bounds (%f,%f)\n" @@ -316,16 +303,13 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl } fc = fb; - for (iter = 1; iter <= max_iter; iter++) - { - if ((fb > 0.0 && fc > 0.0) || (fb < 0.0 && fc < 0.0)) - { + for (iter = 1; iter <= max_iter; iter++) { + if ((fb > 0.0 && fc > 0.0) || (fb < 0.0 && fc < 0.0)) { c = a; fc = fa; e = d = b - a; } - if (fabs(fc) < fabs(fb)) - { + if (fabs(fc) < fabs(fb)) { a = b; b = c; c = a; @@ -337,24 +321,19 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl xm = 0.5 * (c - b); if (fabs(xm) <= tol1 || fabs(fb) < EPSILON) return b; - if (fabs(e) >= tol1 && fabs(fa) > fabs(fb)) - { + if (fabs(e) >= tol1 && fabs(fa) > fabs(fb)) { // attempt inverse quadratic interpolation s = fb / fa; - if (a == c) - { + if (a == c) { p = 2.0 * xm * s; q = 1.0 - s; - } - else - { + } else { q = fa / fc; r = fb / fc; p = s * (2.0 * xm * q * (q - r) - (b - a) * (r - 1.0)); q = (q - 1.0) * (r - 1.0) * (s - 1.0); } - if (p > 0.0) - { + if (p > 0.0) { // check whether in bounds q = -q; } @@ -363,21 +342,16 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl min1 = 3.0 * xm * q - fabs(tol1q); eq = e * q; min2 = fabs(eq); - if (2.0 * p < (min1 < min2 ? min1 : min2)) - { + if (2.0 * p < (min1 < min2 ? min1 : min2)) { // accept interpolation e = d; d = p / q; - } - else - { + } else { // Bounds decreasing too slowly, use bisection d = xm; e = d; } - } - else - { + } else { d = xm; e = d; } @@ -385,16 +359,13 @@ double local_Calculate_FermiLevel(SPARC_OBJ *pSPARC, double x1, double x2, doubl a = b; fa = fb; - if (fabs(d) > tol1) - { + if (fabs(d) > tol1) { // evaluate new trial root b += d; - } - else - { + } else { b += SIGN(tol1, xm); } - fb = constraint(pSPARC, b); + fb = constraint(pSPARC, b, totalLambdaArray); } printf("Maximum iterations exceeded in brents root finding method...exiting\n"); exit(EXIT_FAILURE); @@ -416,78 +387,46 @@ double occ_constraint(SPARC_OBJ *pSPARC, double lambda_f) int Nk = pSPARC->Nkpts_kptcomm; // TODO: confirm whether to use number of electrons or NegCharge double g = 0.0, Ne = pSPARC->NegCharge; - if (pSPARC->isGammaPoint) { // for gamma-point systems - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (k = 0; k < Nk; k++) { + // TODO: each k-point group should access its local kpoints! for (n = 0; n < Ns; n++) { - g += (2.0/pSPARC->Nspin) * smearing_function( - pSPARC->Beta, pSPARC->lambda[n+spn_i*Ns], lambda_f, pSPARC->elec_T_type + g += pSPARC->occfac * pSPARC->kptWts_loc[k] * smearing_function( + pSPARC->Beta, pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns], lambda_f, pSPARC->elec_T_type ); } } - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find g - MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - } else { // for k-points - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for (k = 0; k < Nk; k++) { - // TODO: each k-point group should access its local kpoints! - for (n = 0; n < Ns; n++) { - g += (2.0/pSPARC->Nspin/pSPARC->Nspinor) * pSPARC->kptWts_loc[k] * smearing_function( - pSPARC->Beta, pSPARC->lambda[n+k*Ns+spn_i*Nk*Ns], lambda_f, pSPARC->elec_T_type - ); - } - } - } - g *= 1.0 / pSPARC->Nkpts; // find average - if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find g - MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find g - MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } + } + g *= 1.0 / pSPARC->Nkpts; // find average + if (pSPARC->npspin != 1) { // sum over processes with the same rank in spincomm to find g + MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + if (pSPARC->npkpt != 1) { // sum over processes with the same rank in kptcomm to find g + MPI_Allreduce(MPI_IN_PLACE, &g, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); } return g + Ne; // return g - pSPARC->Nelectron; // this will work even when Ns = Nelectron/2 } -double local_occ_constraint(SPARC_OBJ *pSPARC, double lambda_f) +double local_occ_constraint(SPARC_OBJ *pSPARC, double lambda_f, double *totalLambdaArray) { // all processors entering the function have dmcomm - if (pSPARC->kptcomm_index < 0) - return 0.0; - double *totalLambdaArray = pSPARC->totalLambdaArray; + if (pSPARC->kptcomm_index < 0) return 0.0; int Ns = pSPARC->Nstates, n, k, spn_i; int count = 0; // TODO: confirm whether to use number of electrons or NegCharge double g = 0.0, Ne = pSPARC->NegCharge; - if (pSPARC->isGammaPoint) - { // for gamma-point systems - for (spn_i = 0; spn_i < pSPARC->Nspin; spn_i++) - { - for (n = 0; n < Ns; n++) - { - g += (2.0 / pSPARC->Nspin) * smearing_function( - pSPARC->Beta, totalLambdaArray[count], lambda_f, pSPARC->elec_T_type); + for (spn_i = 0; spn_i < pSPARC->Nspin; spn_i++) { + for (k = 0; k < pSPARC->Nkpts_sym; k++) { + double woccfac = pSPARC->occfac * pSPARC->kptWts[k]; + // TODO: each k-point group should access its local kpoints! + for (n = 0; n < Ns; n++) { + g += woccfac * smearing_function(pSPARC->Beta, totalLambdaArray[count], lambda_f, pSPARC->elec_T_type); count++; } } } - else - { // for k-points - for (spn_i = 0; spn_i < pSPARC->Nspin; spn_i++) - { - for (k = 0; k < pSPARC->Nkpts_sym; k++) - { - // TODO: each k-point group should access its local kpoints! - for (n = 0; n < Ns; n++) - { - g += (2.0 / pSPARC->Nspin / pSPARC->Nspinor) * pSPARC->kptWts[k] * smearing_function(pSPARC->Beta, totalLambdaArray[count], lambda_f, pSPARC->elec_T_type); - count++; - } - } - } - g *= 1.0 / pSPARC->Nkpts; // find average - } + g *= 1.0 / pSPARC->Nkpts; // find average return g + Ne; } \ No newline at end of file diff --git a/src/orbitalElecDensInit.c b/src/orbitalElecDensInit.c index fa74035b..e4be6542 100644 --- a/src/orbitalElecDensInit.c +++ b/src/orbitalElecDensInit.c @@ -38,8 +38,7 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { #endif if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { - int i, DMnd; - DMnd = pSPARC->Nd_d * (2*pSPARC->Nspin - 1); + int DMnd = pSPARC->Nd_d; // for 1st Relax step/ MDstep, set electron density to be sum of atomic potentials if( (pSPARC->elecgs_Count - pSPARC->StressCount) == 0){ // TODO: implement restart based on previous MD electron density. Things to consider: @@ -50,12 +49,12 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { // 4) Change (pSPARC->elecgs_Count + !pSPARC->RestartFlag) > 3 condition to pSPARC->elecgs_Count >= 3, below //printf("\n\n Implement density extrapolation when restart flag is on!! \n\n"); //} else { - for (i = 0; i < DMnd; i++) + for (int i = 0; i < DMnd * pSPARC->Nspdentd; i++) pSPARC->electronDens[i] = pSPARC->electronDens_at[i]; //} // Storing atom position needed for charge extrapolation in future Relax/MD steps if(pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1){ - for(i = 0; i < 3 * pSPARC->n_atom; i++) + for(int i = 0; i < 3 * pSPARC->n_atom; i++) pSPARC->atom_pos_0dt[i] = pSPARC->atom_pos[i]; } } else { @@ -70,38 +69,37 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { // pSPARC->electronDens_at[i] /= scal_fac; // Perform charge extrapolation using scaled rho_at - for(i = 0; i < pSPARC->Nd_d; i++){ + for(int i = 0; i < DMnd; i++){ pSPARC->electronDens[i] = pSPARC->electronDens_at[i] + pSPARC->delectronDens[i]; // extrapolated density for the next step if(pSPARC->electronDens[i] < 0.0) pSPARC->electronDens[i] = pSPARC->xc_rhotol; // 1e-14 } - - double rho_mag; - if(pSPARC->spin_typ != 0){ - for(i = 0; i < pSPARC->Nd_d; i++){ - rho_mag = pSPARC->electronDens[pSPARC->Nd_d+i] - pSPARC->electronDens[2*pSPARC->Nd_d+i]; // from previous step - pSPARC->electronDens[pSPARC->Nd_d+i] = (pSPARC->electronDens[i] + rho_mag)/2.0; - pSPARC->electronDens[2*pSPARC->Nd_d+i] = (pSPARC->electronDens[i] - rho_mag)/2.0; - } - } } // Scale density double int_rho = 0.0, vscal; if (pSPARC->CyclixFlag) { - for (i = 0; i < pSPARC->Nd_d; i++) { + for (int i = 0; i < DMnd; i++) { int_rho += pSPARC->electronDens[i] * pSPARC->Intgwt_phi[i]; } } else { - for (i = 0; i < pSPARC->Nd_d; i++) { + for (int i = 0; i < DMnd; i++) { int_rho += pSPARC->electronDens[i]; } int_rho *= pSPARC->dV; } MPI_Allreduce(MPI_IN_PLACE, &int_rho, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); vscal = pSPARC->PosCharge / int_rho; - for (i = 0; i < DMnd; i++) + for (int i = 0; i < DMnd; i++) pSPARC->electronDens[i] *= vscal; + + if(pSPARC->spin_typ != 0){ + for(int i = 0; i < DMnd; i++){ + double rho_mag = pSPARC->mag[i]; + pSPARC->electronDens[DMnd+i] = (pSPARC->electronDens[i] + rho_mag)/2.0; + pSPARC->electronDens[2*DMnd+i] = (pSPARC->electronDens[i] - rho_mag)/2.0; + } + } } } } @@ -199,19 +197,19 @@ void Init_orbital(SPARC_OBJ *pSPARC) if (rank == 0) printf("Initializing Kohn-Sham orbitals ... \n"); #endif - int k, n, i, DMnd, size_k, len_tot, size_s, spn_i, spinor; + int k, n, DMnd, DMndsp, size_k, len_tot, spinor; #ifdef DEBUG double t1, t2; #endif // Multiply a factor for a spinor wavefunction - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - size_k = DMnd * pSPARC->Nband_bandcomm; + DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + size_k = DMndsp * pSPARC->Nband_bandcomm; // notice that in processors not for orbital calculations len_tot = 0 - size_s = size_k * pSPARC->Nkpts_kptcomm; - - // Multiply a factor for a spin polarized calculation - len_tot = size_s * pSPARC->Nspin_spincomm; + len_tot = size_k * pSPARC->Nkpts_kptcomm; + int gridsizes[3] = {pSPARC->Nx, pSPARC->Ny, pSPARC->Nz}; + // for 1st Relax step, set electron density to be sum of atomic potentials if((pSPARC->elecgs_Count) == 0){ if (pSPARC->isGammaPoint){ @@ -231,27 +229,20 @@ void Init_orbital(SPARC_OBJ *pSPARC) t1 = MPI_Wtime(); #endif if (pSPARC->FixRandSeed == 1) { - int gridsizes[3]; - gridsizes[0] = pSPARC->Nx; - gridsizes[1] = pSPARC->Ny; - gridsizes[2] = pSPARC->Nz; - //int size_kg = pSPARC->Nd * pSPARC->Nstates; - int size_sg = pSPARC->Nd * pSPARC->Nstates; - for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - //int kg = pSPARC->kpt_start_indx; // global kpt index - int sg = pSPARC->spin_start_indx + spn_i; // global spin index - for (n = 0; n < pSPARC->Nband_bandcomm; n++) { - int ng = pSPARC->band_start_indx + n; // global band index - int shift_g = sg * size_sg + ng * pSPARC->Nd; // global shift - int shift = spn_i * size_s + n * DMnd; // local shift + int Ndsp = pSPARC->Nd * pSPARC->Nspinor; + + for (n = 0; n < pSPARC->Nband_bandcomm; n++) { + int ng = pSPARC->band_start_indx + n; // global band index + for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + int spinorg = pSPARC->spinor_start_indx + spinor; + int shift_g = ng * Ndsp + spinorg * pSPARC->Nd; // global shift + int shift = n * DMndsp + spinor * DMnd; // local shift double *Psi_kn = pSPARC->Xorb + shift; SeededRandVec(Psi_kn, pSPARC->DMVertices_dmcomm, gridsizes, -0.5, 0.5, shift_g); } } } else { - for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - SetRandMat(pSPARC->Xorb + spn_i*size_s , DMnd, pSPARC->Nband_bandcomm, -0.5, 0.5, pSPARC->spincomm); - } + SetRandMat(pSPARC->Xorb, DMndsp, pSPARC->Nband_bandcomm, -0.5, 0.5, pSPARC->spincomm); } } else { // allocate memory in the very first relax/MD step @@ -270,34 +261,25 @@ void Init_orbital(SPARC_OBJ *pSPARC) t1 = MPI_Wtime(); #endif if (pSPARC->FixRandSeed == 1) { - int gridsizes[3]; - gridsizes[0] = pSPARC->Nx; - gridsizes[1] = pSPARC->Ny; - gridsizes[2] = pSPARC->Nz; - int size_ng = pSPARC->Nd * pSPARC->Nspinor; - int size_kg = size_ng * pSPARC->Nstates; - int size_sg = size_kg * pSPARC->Nkpts_sym; - for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - int sg = pSPARC->spin_start_indx + spn_i; // global spin index - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { - int kg = pSPARC->kpt_start_indx + k; // global kpt index - for (n = 0; n < pSPARC->Nband_bandcomm; n++) { - int ng = pSPARC->band_start_indx + n; // global band index - int shift = spn_i * size_s + k * size_k + n * DMnd; // local shift - for (spinor = 0; spinor < pSPARC->Nspinor; spinor ++) { - int shift_g = sg * size_sg + kg * size_kg + ng * size_ng + pSPARC->Nd * spinor; // global shift - double _Complex *Psi_kn = pSPARC->Xorb_kpt + shift + spinor * pSPARC->Nd_d_dmcomm; - SeededRandVec_complex(Psi_kn, pSPARC->DMVertices_dmcomm, gridsizes, -0.5, 0.5, shift_g); - } + int Ndsp = pSPARC->Nd * pSPARC->Nspinor; + int size_kg = Ndsp * pSPARC->Nstates; + + for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { + int kg = pSPARC->kpt_start_indx + k; // global kpt index + for (n = 0; n < pSPARC->Nband_bandcomm; n++) { + int ng = pSPARC->band_start_indx + n; // global band index + for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + int spinorg = pSPARC->spinor_start_indx + spinor; + int shift_g = kg * size_kg + ng * Ndsp + spinorg * pSPARC->Nd; // global shift + int shift = k * size_k + n * DMndsp + spinor * DMnd; // local shift + double _Complex *Psi_kn = pSPARC->Xorb_kpt + shift; + SeededRandVec_complex(Psi_kn, pSPARC->DMVertices_dmcomm, gridsizes, -0.5, 0.5, shift_g); } } - } + } + } else { - for(spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - for (i = 0; i < pSPARC->Nkpts_kptcomm; i++) { - SetRandMat_complex(pSPARC->Xorb_kpt + i*size_k + spn_i*size_s, DMnd, pSPARC->Nband_bandcomm, -0.5, 0.5, pSPARC->spincomm); - } - } + SetRandMat_complex(pSPARC->Xorb_kpt, DMndsp, pSPARC->Nband_bandcomm*pSPARC->Nkpts_kptcomm, -0.5, 0.5, pSPARC->spincomm); } } #ifdef DEBUG diff --git a/src/parallelization.c b/src/parallelization.c index 1125fd1e..1005bcb6 100644 --- a/src/parallelization.c +++ b/src/parallelization.c @@ -56,7 +56,6 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { int nproc_kptcomm, rank_kptcomm, size_kptcomm; int nproc_bandcomm, rank_bandcomm, size_bandcomm, NP_BANDCOMM, NB; int npNd, gridsizes[3], minsize, coord_dmcomm[3], rank_dmcomm; - int DMnx, DMny, DMnz, DMnd; int color; #ifdef DEBUG double t1, t2; @@ -107,18 +106,24 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { pSPARC->spincomm_index = -1; // calculate number of spin assigned to each spincomm - if (rank < (nproc - nproc % pSPARC->npspin)) + if (rank < (nproc - nproc % pSPARC->npspin)) { pSPARC->Nspin_spincomm = pSPARC->Nspin / pSPARC->npspin; - else + pSPARC->Nspinor_spincomm = pSPARC->Nspinor / pSPARC->npspin; + } else { pSPARC->Nspin_spincomm = 0; + pSPARC->Nspinor_spincomm = 0; + } // calculate start and end indices of the spin obtained by each spincomm if (pSPARC->spincomm_index == -1) { pSPARC->spin_start_indx = 0; + pSPARC->spinor_start_indx = 0; } else { pSPARC->spin_start_indx = pSPARC->spincomm_index * pSPARC->Nspin_spincomm; + pSPARC->spinor_start_indx = pSPARC->spincomm_index * pSPARC->Nspinor_spincomm; } pSPARC->spin_end_indx = pSPARC->spin_start_indx + pSPARC->Nspin_spincomm - 1; + pSPARC->spinor_end_indx = pSPARC->spinor_start_indx + pSPARC->Nspinor_spincomm - 1; #ifdef DEBUG t1 = MPI_Wtime(); @@ -484,12 +489,6 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { pSPARC->dmcomm = MPI_COMM_NULL; } - if (gridsizes[0] % dims[0] || gridsizes[1] % dims[1] || gridsizes[2] % dims[2]) { - pSPARC->is_domain_uniform = 0; // not uniform - } else { - pSPARC->is_domain_uniform = 1; // uniform - } - pSPARC->is_domain_uniform = 0; // turn off uniform, this feature will not be used anymore #ifdef DEBUG if (!rank) printf("gridsizes = [%d, %d, %d], Nstates = %d, dmcomm dims = [%d, %d, %d]\n", gridsizes[0],gridsizes[1],gridsizes[2],pSPARC->Nstates,dims[0],dims[1],dims[2]); @@ -626,34 +625,26 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { #if defined(USE_MKL) || defined(USE_SCALAPACK) // copy this when need to create cblacs context using Cblacs_gridmap //int *usermap, ldumap; - int size_blacscomm, Nd_blacscomm; + int size_blacscomm, DMnd, DMndsp, DMndspe; int *usermap, *usermap_0, *usermap_1; int info, bandsizes[2], nprow, npcol, myrow, mycol; - size_blacscomm = pSPARC->is_domain_uniform ? (pSPARC->npband*pSPARC->npNd) : pSPARC->npband; - Nd_blacscomm = pSPARC->is_domain_uniform ? pSPARC->Nd : pSPARC->Nd_d_dmcomm; - Nd_blacscomm *= pSPARC->Nspinor; + size_blacscomm = pSPARC->npband; + DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + DMndspe = DMnd * pSPARC->Nspinor_eig; if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { usermap = (int *)malloc(sizeof(int)*size_blacscomm); usermap_0 = (int *)malloc(sizeof(int)*size_blacscomm); usermap_1 = (int *)malloc(sizeof(int)*size_blacscomm); - if (pSPARC->is_domain_uniform) { - // note that this usermap we created here is row-major, but Cblacs_gridmap assumes - // usermap is column-major, so we have to change it later after we decide context size - for (i = 0; i < size_blacscomm; i++) { - usermap[i] = i + rank - rank_kptcomm; - } - } else { - //MPI_Allgather(&rank, 1, MPI_INT, usermap, 1, MPI_INT, pSPARC->blacscomm); - for (i = 0; i < size_blacscomm; i++) { - usermap[i] = usermap_0[i] = usermap_1[i] = i + rank - rank_kptcomm + rank_dmcomm * pSPARC->npband; - } + for (i = 0; i < size_blacscomm; i++) { + usermap[i] = usermap_0[i] = usermap_1[i] = i + rank - rank_kptcomm + rank_dmcomm * pSPARC->npband; } // in order to use a subgroup of blacscomm, use the following // to get a good number of subgroup processes - bandsizes[0] = (pSPARC->Nd-1)/pSPARC->npNd+1; + bandsizes[0] = ((pSPARC->Nd-1)/pSPARC->npNd+1) * pSPARC->Nspinor_eig; bandsizes[1] = pSPARC->Nstates; //SPARC_Dims_create(pSPARC->npband, 2, bandsizes, 1, dims, &ierr); ScaLAPACK_Dims_2D_BLCYC(size_blacscomm, bandsizes, dims); @@ -685,17 +676,7 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { // the following commands will create a context with handle ictxt_blacs Cblacs_get( -1, 0, &pSPARC->ictxt_blacs ); if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - if (pSPARC->is_domain_uniform) { - // create usermap_0 = reshape(usermap,[npNd, npband]) - for (j = 0; j < pSPARC->npband; j++) { - for (i = 0; i < pSPARC->npNd; i++) { - usermap_0[j*pSPARC->npNd+i] = usermap[i*pSPARC->npband+j]; - } - } - Cblacs_gridmap( &pSPARC->ictxt_blacs, usermap_0, pSPARC->npNd, pSPARC->npNd, pSPARC->npband); // row topology - } else { - Cblacs_gridmap( &pSPARC->ictxt_blacs, usermap_0, 1, 1, pSPARC->npband); // row topology - } + Cblacs_gridmap( &pSPARC->ictxt_blacs, usermap_0, 1, 1, pSPARC->npband); // row topology } else { Cblacs_gridmap( &pSPARC->ictxt_blacs, usermap_0, 1, 1, dims[0] * dims[1]); // row topology } @@ -718,12 +699,12 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { // get coord of each process in original context Cblacs_gridinfo( pSPARC->ictxt_blacs, &nprow, &npcol, &myrow, &mycol ); int ZERO = 0, mb, nb, llda; - mb = max(1, Nd_blacscomm); + mb = max(1, DMndspe); nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = max(1, Nd_blacscomm); + llda = max(1, DMndsp); if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(&pSPARC->desc_orbitals[0], &Nd_blacscomm, &pSPARC->Nstates, + descinit_(&pSPARC->desc_orbitals[0], &DMndspe, &pSPARC->Nstates, &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); } else { for (i = 0; i < 9; i++) @@ -731,9 +712,9 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { } #ifdef DEBUG int temp_r, temp_c; - temp_r = numroc_( &Nd_blacscomm, &mb, &myrow, &ZERO, &nprow); + temp_r = numroc_( &DMndspe, &mb, &myrow, &ZERO, &nprow); temp_c = numroc_( &pSPARC->Nstates, &nb, &mycol, &ZERO, &npcol); - if (!rank) printf("rank = %2d, my blacs rank = %d, BLCYC size (%d, %d), actual size (%d, %d)\n", rank, pSPARC->bandcomm_index, temp_r, temp_c, Nd_blacscomm, pSPARC->Nband_bandcomm); + if (!rank) printf("rank = %2d, my blacs rank = %d, BLCYC size (%d, %d), actual size (%d, %d)\n", rank, pSPARC->bandcomm_index, temp_r, temp_c, DMndsp, pSPARC->Nband_bandcomm); #endif // get coord of each process in block cyclic topology context Cblacs_gridinfo( pSPARC->ictxt_blacs_topo, &nprow, &npcol, &myrow, &mycol ); @@ -742,12 +723,12 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { // set up descriptor for block-cyclic format storage of orbitals in ictxt_blacs // TODO: make block-cyclic parameters mb and nb input variables! - mb = max(1, Nd_blacscomm / dims[0]); // this is only block, no cyclic! Tune this to improve efficiency! + mb = max(1, DMndspe / dims[0]); // this is only block, no cyclic! Tune this to improve efficiency! nb = max(1, pSPARC->Nstates / dims[1]); // this is only block, no cyclic! // find number of rows/cols of the local distributed orbitals if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - pSPARC->nr_orb_BLCYC = numroc_( &Nd_blacscomm, &mb, &myrow, &ZERO, &nprow); + pSPARC->nr_orb_BLCYC = numroc_( &DMndspe, &mb, &myrow, &ZERO, &nprow); pSPARC->nc_orb_BLCYC = numroc_( &pSPARC->Nstates, &nb, &mycol, &ZERO, &npcol); } else { pSPARC->nr_orb_BLCYC = 1; @@ -755,7 +736,7 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { } llda = max(1, pSPARC->nr_orb_BLCYC); if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(&pSPARC->desc_orb_BLCYC[0], &Nd_blacscomm, &pSPARC->Nstates, + descinit_(&pSPARC->desc_orb_BLCYC[0], &DMndspe, &pSPARC->Nstates, &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs_topo, &llda, &info); } else { for (i = 0; i < 9; i++) @@ -1019,35 +1000,33 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { assert(pSPARC->forces != NULL); if (pSPARC->dmcomm != MPI_COMM_NULL && pSPARC->bandcomm_index >= 0) { - pSPARC->Veff_loc_dmcomm = (double *)malloc( pSPARC->Nd_d_dmcomm * pSPARC->Nspin * sizeof(double) ); + pSPARC->Veff_loc_dmcomm = (double *)malloc( pSPARC->Nd_d_dmcomm * pSPARC->Nspden * sizeof(double) ); assert(pSPARC->Veff_loc_dmcomm != NULL); } - //if (pSPARC->npkpt >= 1 ) { //&& pSPARC->kptcomm_topo != MPI_COMM_NULL - pSPARC->Veff_loc_kptcomm_topo = (double *)malloc( pSPARC->Nd_d_kptcomm * sizeof(double) ); + pSPARC->Veff_loc_kptcomm_topo = (double *)malloc( pSPARC->Nd_d_kptcomm * ((pSPARC->spin_typ == 2) ? 4 : 1) * sizeof(double) ); assert(pSPARC->Veff_loc_kptcomm_topo != NULL); - //} // allocate memory for initial guess vector for Lanczos if (pSPARC->isGammaPoint && pSPARC->kptcomm_topo != MPI_COMM_NULL) { - pSPARC->Lanczos_x0 = (double *)malloc(pSPARC->Nd_d_kptcomm * sizeof(double)); + pSPARC->Lanczos_x0 = (double *)malloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_eig * sizeof(double)); assert(pSPARC->Lanczos_x0 != NULL); } if (pSPARC->isGammaPoint != 1 && pSPARC->kptcomm_topo != MPI_COMM_NULL) { - pSPARC->Lanczos_x0_complex = (double _Complex *)malloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor * sizeof(double _Complex)); + pSPARC->Lanczos_x0_complex = (double _Complex *)malloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_eig * sizeof(double _Complex)); assert(pSPARC->Lanczos_x0_complex != NULL); } if (pSPARC->dmcomm_phi != MPI_COMM_NULL) { /* allocate memory for electrostatics calculation */ - DMnx = pSPARC->DMVertices[1] - pSPARC->DMVertices[0] + 1; - DMny = pSPARC->DMVertices[3] - pSPARC->DMVertices[2] + 1; - DMnz = pSPARC->DMVertices[5] - pSPARC->DMVertices[4] + 1; - DMnd = DMnx * DMny * DMnz; + int DMnx = pSPARC->DMVertices[1] - pSPARC->DMVertices[0] + 1; + int DMny = pSPARC->DMVertices[3] - pSPARC->DMVertices[2] + 1; + int DMnz = pSPARC->DMVertices[5] - pSPARC->DMVertices[4] + 1; + int DMnd = DMnx * DMny * DMnz; // allocate memory for electron density (sum of atom potential) and charge density - pSPARC->electronDens_at = (double *)malloc( DMnd * (2*pSPARC->Nspin-1) * sizeof(double) ); - pSPARC->electronDens_core = (double *)calloc( DMnd * (2*pSPARC->Nspin-1), sizeof(double) ); + pSPARC->electronDens_at = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); + pSPARC->electronDens_core = (double *)calloc( DMnd, sizeof(double) ); pSPARC->psdChrgDens = (double *)malloc( DMnd * sizeof(double) ); pSPARC->psdChrgDens_ref = (double *)malloc( DMnd * sizeof(double) ); pSPARC->Vc = (double *)malloc( DMnd * sizeof(double) ); @@ -1055,8 +1034,15 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { assert(pSPARC->electronDens_at != NULL && pSPARC->psdChrgDens != NULL && pSPARC->psdChrgDens_ref != NULL && pSPARC->Vc != NULL); // allocate memory for electron density - pSPARC->electronDens = (double *)malloc( DMnd * (2*pSPARC->Nspin-1) * sizeof(double) ); + pSPARC->electronDens = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->electronDens != NULL); + // allocate memory for magnetization + if (pSPARC->spin_typ > 0) { + pSPARC->mag = (double *)malloc( DMnd * pSPARC->Nmag * sizeof(double) ); + assert(pSPARC->mag != NULL); + pSPARC->AtomMag = (double *)malloc( (pSPARC->spin_typ == 2 ? 3 : 1) * pSPARC->n_atom * sizeof(double) ); + assert(pSPARC->AtomMag != NULL); + } // allocate memory for charge extrapolation arrays if(pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1 || pSPARC->RelaxFlag == 3){ pSPARC->delectronDens = (double *)malloc( DMnd * sizeof(double) ); @@ -1081,7 +1067,7 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { assert(pSPARC->elecstPotential != NULL); // allocate memory for XC potential - pSPARC->XCPotential = (double *)malloc( DMnd * pSPARC->Nspin * sizeof(double) ); + pSPARC->XCPotential = (double *)malloc( DMnd * pSPARC->Nspdend * sizeof(double) ); assert(pSPARC->XCPotential != NULL); // allocate memory for exchange-correlation energy density @@ -1090,27 +1076,31 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { // if GGA then allocate for xc energy per particle for each grid point and der. wrt. grho if(pSPARC->isgradient) { - pSPARC->Dxcdgrho = (double *)malloc( DMnd * (2*pSPARC->Nspin - 1) * sizeof(double) ); + pSPARC->Dxcdgrho = (double *)malloc( DMnd * pSPARC->Nspdentd * sizeof(double) ); assert(pSPARC->Dxcdgrho != NULL); } - pSPARC->Veff_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_xk = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_fk = (double *)calloc(DMnd * pSPARC->Nspin , sizeof(double)); - pSPARC->mixing_hist_fkm1 = (double *)calloc(DMnd * pSPARC->Nspin , sizeof(double)); - pSPARC->mixing_hist_xkm1 = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); - pSPARC->mixing_hist_Xk = (double *)malloc(DMnd * pSPARC->Nspin * pSPARC->MixingHistory * sizeof(double)); - pSPARC->mixing_hist_Fk = (double *)malloc(DMnd * pSPARC->Nspin * pSPARC->MixingHistory * sizeof(double)); + pSPARC->Veff_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_xk = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_fk = (double *)calloc(DMnd * pSPARC->Nspden , sizeof(double)); + pSPARC->mixing_hist_fkm1 = (double *)calloc(DMnd * pSPARC->Nspden , sizeof(double)); + pSPARC->mixing_hist_xkm1 = (double *)malloc(DMnd * pSPARC->Nspden * sizeof(double)); + pSPARC->mixing_hist_Xk = (double *)malloc(DMnd * pSPARC->Nspden * pSPARC->MixingHistory * sizeof(double)); + pSPARC->mixing_hist_Fk = (double *)malloc(DMnd * pSPARC->Nspden * pSPARC->MixingHistory * sizeof(double)); + pSPARC->mixing_hist_Pfk = (double *)calloc(DMnd * pSPARC->Nspden, sizeof(double)); assert(pSPARC->Veff_loc_dmcomm_phi != NULL && pSPARC->mixing_hist_xk != NULL && pSPARC->mixing_hist_fk != NULL && pSPARC->mixing_hist_fkm1 != NULL && pSPARC->mixing_hist_xkm1 != NULL && pSPARC->mixing_hist_Xk != NULL && - pSPARC->mixing_hist_Fk != NULL); + pSPARC->mixing_hist_Fk != NULL && pSPARC->mixing_hist_Pfk != NULL); - if (pSPARC->MixingVariable == 1) { // for potential mixing, the history is stored already - pSPARC->Veff_loc_dmcomm_phi_in = pSPARC->mixing_hist_xk; - } else { // for denstiy mixing, need extra memory to store potential history - pSPARC->Veff_loc_dmcomm_phi_in = (double *)malloc(DMnd * pSPARC->Nspin * sizeof(double)); + if (pSPARC->MixingVariable == 1) { + pSPARC->Veff_loc_dmcomm_phi_in = (double *)malloc(DMnd * pSPARC->Nspdend * sizeof(double)); assert(pSPARC->Veff_loc_dmcomm_phi_in != NULL); + } + + if (pSPARC->MixingVariable == 0 && pSPARC->spin_typ) { + pSPARC->electronDens_in = (double *)malloc(DMnd * pSPARC->Nspdentd * sizeof(double)); + assert(pSPARC->electronDens_in != NULL); } // The following rho_in and phi_in are only used for evaluating QE scf errors @@ -1121,8 +1111,6 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { assert(pSPARC->phi_dmcomm_phi_in != NULL); } - pSPARC->mixing_hist_Pfk = (double *)calloc(DMnd * pSPARC->Nspin, sizeof(double)); - // initialize electrostatic potential as random guess vector if (pSPARC->FixRandSeed == 1) { SeededRandVec(pSPARC->elecstPotential, pSPARC->DMVertices, gridsizes, -1.0, 1.0, 0); @@ -1133,6 +1121,16 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { pSPARC->elecstPotential[i] = rand_min + (rand_max - rand_min) * (double) rand() / RAND_MAX; // or 1.0 } } + + if (pSPARC->spin_typ == 2) { + // allocate memory for XC potential + pSPARC->XCPotential_nc = (double *)malloc( DMnd * pSPARC->Nspden * sizeof(double) ); + assert(pSPARC->XCPotential_nc != NULL); + if (pSPARC->MixingVariable == 1) { + pSPARC->Veff_dia_loc_dmcomm_phi = (double *)malloc(DMnd * pSPARC->Nspdend * sizeof(double)); + assert(pSPARC->Veff_dia_loc_dmcomm_phi != NULL); + } + } } // Set up D2D target objects between phi comm and psi comm @@ -2244,14 +2242,16 @@ void Free_D2D_Target(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, MPI_Comm send_comm * 2. it is not required in this function that send_comm, recv_comm and * union_comm share root process any more. As long as senders and receivers * are provided correctly. + * @param unit_size either sizeof(double) or sizeof(double _Complex) for the type of sdata and rdata */ -void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, double *sdata, int *rDMVert, - double *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm) +void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, void *sdata, int *rDMVert, + void *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm, int unit_size) { + assert(unit_size == 8 || unit_size == 16); int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); -#ifdef DEBUG +#ifdef DEBUG_D2D double t1, t2, t3, t4; #endif @@ -2259,7 +2259,7 @@ void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, coords_send_comm[3], coords_recv_comm[3]; ndims = 3; -#ifdef DEBUG +#ifdef DEBUG_D2D t1 = MPI_Wtime(); #endif @@ -2272,7 +2272,7 @@ void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, // buffers int DMnd, *DMnxi, *sDMnxi, *rDMnxi, *DMVert_temp; - double **sendbuf, **recvbuf; + void **sendbuf, **recvbuf; sendbuf = NULL; recvbuf = NULL; @@ -2288,7 +2288,7 @@ void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, // set up send processes if (send_comm != MPI_COMM_NULL) { -#ifdef DEBUG +#ifdef DEBUG_D2D t3 = MPI_Wtime(); #endif for (n = 0; n < 3; n++) { @@ -2310,251 +2310,16 @@ void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, // find out all the coordinates of the receiver processes in the recv_comm Cart Topology c_ndgrid(ndims, send_coord_start, send_coord_end, send_coords); - #ifdef DEBUG + #ifdef DEBUG_D2D t4 = MPI_Wtime(); if (rank == 0) printf("======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took %.3f ms\n", (t4-t3)*1e3); #endif - sendbuf = (double **)malloc(nsend_tot * sizeof(double *)); - send_request = malloc(nsend_tot * sizeof(*send_request)); - // go over each receiver process send data to that process - for (n = 0; n < nsend_tot; n++) { - DMnd = 1; - for (i = 0; i < 3; i++) { - coord_temp[i] = send_coords[i*nsend_tot+n]; - // local domain in the receiver process - DMVert_temp[2*i] = block_decompose_nstart(gridsizes[i], rdims[i], coord_temp[i]); - DMnxi[i] = block_decompose(gridsizes[i], rdims[i], coord_temp[i]); - DMVert_temp[2*i+1] = DMVert_temp[2*i] + DMnxi[i] - 1; - // find intersect of local domains in send process and receiver process - DMVert_temp[2*i] = max(DMVert_temp[2*i], sDMVert[2*i]); - DMVert_temp[2*i+1] = min(DMVert_temp[2*i+1], sDMVert[2*i+1]); - DMnxi[i] = DMVert_temp[2*i+1] - DMVert_temp[2*i] + 1; - DMnd *= DMnxi[i]; - } - sendbuf[n] = (double *)malloc( DMnd * sizeof(double)); - for (k = 0; k < DMnxi[2]; k++) { - kloc = k + DMVert_temp[4] - sDMVert[4]; - for (j = 0; j < DMnxi[1]; j++) { - jloc = j + DMVert_temp[2] - sDMVert[2]; - for (i = 0; i < DMnxi[0]; i++) { - iloc = i + DMVert_temp[0] - sDMVert[0]; - sendbuf[n][k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i] = - sdata[kloc*sDMnxi[1]*sDMnxi[0]+jloc*sDMnxi[0]+iloc]; - } - } - } - MPI_Isend(sendbuf[n], DMnd, MPI_DOUBLE, d2d_sender->target_ranks[n], 111, union_comm, &send_request[n]); - } - } -#ifdef DEBUG - if (rank == 0) printf("======D2D: finished initiating send_comm! Start entering receivers comm\n"); -#endif - int nrecv_tot, *recv_coord_start, *recv_coord_end, *recv_coords; - nrecv_tot = 0; - recv_coord_start = NULL; - recv_coord_end = NULL; - recv_coords = NULL; - - // set up receiver processes - if (recv_comm != MPI_COMM_NULL) { -#ifdef DEBUG - t3 = MPI_Wtime(); -#endif - MPI_Comm_rank(recv_comm, &rank_recv_comm); - MPI_Cart_coords(recv_comm, rank_recv_comm, ndims, coords_recv_comm); - - // local domain sizes - for (n = 0; n < ndims; n++) { - rDMnxi[n] = rDMVert[2*n+1] - rDMVert[2*n] + 1; - } - - recv_coord_start = (int *)malloc(ndims * sizeof(int)); - recv_coord_end = (int *)malloc(ndims * sizeof(int)); - - // find in each dimension, how many send processes the local domain spans over - for (n = 0; n < ndims; n++) { - recv_coord_start[n] = block_decompose_rank(gridsizes[n], sdims[n], rDMVert[n*2]); - recv_coord_end[n] = block_decompose_rank(gridsizes[n], sdims[n], rDMVert[n*2+1]); - } - - nrecv_tot = d2d_recvr->n_target; - recv_coords = (int *)malloc(nrecv_tot * ndims * sizeof(int)); - - // find out all the coords of the send process in the send_comm topology - c_ndgrid(ndims, recv_coord_start, recv_coord_end, recv_coords); - -#ifdef DEBUG - t4 = MPI_Wtime(); - if (rank == 0) printf("======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took %.3f ms\n", (t4-t3)*1e3); -#endif - - recvbuf = (double **)malloc(nrecv_tot * sizeof(double *)); - recv_request = malloc(nrecv_tot * sizeof(*recv_request)); - // go over each send process and receive data from that process - for (n = 0; n < nrecv_tot; n++) { - DMnd = 1; - for (i = 0; i < ndims; i++) { - coord_temp[i] = recv_coords[i*nrecv_tot+n]; - // local domain in the send process - DMVert_temp[2*i] = block_decompose_nstart(gridsizes[i], sdims[i], coord_temp[i]); - DMnxi[i] = block_decompose(gridsizes[i], sdims[i], coord_temp[i]); - DMVert_temp[2*i+1] = DMVert_temp[2*i] + DMnxi[i] - 1; - // find intersect of local domains in send process and receiver process - DMVert_temp[2*i] = max(DMVert_temp[2*i], rDMVert[2*i]); - DMVert_temp[2*i+1] = min(DMVert_temp[2*i+1], rDMVert[2*i+1]); - DMnxi[i] = DMVert_temp[2*i+1] - DMVert_temp[2*i] + 1; - DMnd *= DMnxi[i]; - } - recvbuf[n] = (double *)malloc( DMnd * sizeof(double)); - MPI_Irecv(recvbuf[n], DMnd, MPI_DOUBLE, d2d_recvr->target_ranks[n], 111, union_comm, &recv_request[n]); - } - } - -#ifdef DEBUG - t2 = MPI_Wtime(); - if (rank == 0) printf("======D2D: initiated sending and receiving took %.3f ms\n", (t2-t1)*1e3); -#endif - - if (send_comm != MPI_COMM_NULL) { - MPI_Waitall(nsend_tot, send_request, MPI_STATUS_IGNORE); - } - - if (recv_comm != MPI_COMM_NULL) { - MPI_Waitall(nrecv_tot, recv_request, MPI_STATUS_IGNORE); - for (n = 0; n < nrecv_tot; n++) { - DMnd = 1; - for (i = 0; i < ndims; i++) { - coord_temp[i] = recv_coords[i*nrecv_tot+n]; - // local domain in the send process - DMVert_temp[2*i] = block_decompose_nstart(gridsizes[i], sdims[i], coord_temp[i]); - DMnxi[i] = block_decompose(gridsizes[i], sdims[i], coord_temp[i]); - DMVert_temp[2*i+1] = DMVert_temp[2*i] + DMnxi[i] - 1; - // find intersect of local domains in send process and receiver process - DMVert_temp[2*i] = max(DMVert_temp[2*i], rDMVert[2*i]); - DMVert_temp[2*i+1] = min(DMVert_temp[2*i+1], rDMVert[2*i+1]); - DMnxi[i] = DMVert_temp[2*i+1] - DMVert_temp[2*i] + 1; - DMnd *= DMnxi[i]; - } - for (k = 0; k < DMnxi[2]; k++) { - kloc = k + DMVert_temp[4] - rDMVert[4]; - for (j = 0; j < DMnxi[1]; j++) { - jloc = j + DMVert_temp[2] - rDMVert[2]; - for (i = 0; i < DMnxi[0]; i++) { - iloc = i + DMVert_temp[0] - rDMVert[0]; - rdata[kloc*rDMnxi[1]*rDMnxi[0]+jloc*rDMnxi[0]+iloc] = - recvbuf[n][k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i]; - } - } - } - } - } - - if (send_comm != MPI_COMM_NULL) { - for (n = 0; n < nsend_tot; n++) { - free(sendbuf[n]); - } - free(sendbuf); - free(send_request); - free(send_coord_start); - free(send_coord_end); - free(send_coords); - } - - if (recv_comm != MPI_COMM_NULL) { - for (n = 0; n < nrecv_tot; n++) { - free(recvbuf[n]); - } - free(recvbuf); - free(recv_request); - free(recv_coord_start); - free(recv_coord_end); - free(recv_coords); - } - - free(coord_temp); - free(DMVert_temp); - free(DMnxi); - free(sDMnxi); - free(rDMnxi); -} - -/** - * @brief Transfer complex data from one 3-d Domain Decomposition to another. - * - * See the description of D2D - */ -void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, double _Complex *sdata, int *rDMVert, - double _Complex *rdata, MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm) -{ - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - -#ifdef DEBUG - double t1, t2, t3, t4; -#endif - - int ndims, rank_recv_comm, rank_send_comm, - coords_send_comm[3], coords_recv_comm[3]; - ndims = 3; - -#ifdef DEBUG - t1 = MPI_Wtime(); -#endif - - int i, j, k, iloc, jloc, kloc, n; - int nsend_tot, *send_coord_start, *send_coord_end, *send_coords; - nsend_tot = 0; - send_coord_start = NULL; - send_coord_end = NULL; - send_coords = NULL; - - // buffers - int DMnd, *DMnxi, *sDMnxi, *rDMnxi, *DMVert_temp; - double _Complex **sendbuf, **recvbuf; - sendbuf = NULL; - recvbuf = NULL; + if (unit_size == 8) + sendbuf = malloc(nsend_tot * sizeof(double *)); + else + sendbuf = malloc(nsend_tot * sizeof(double _Complex *)); - int *coord_temp = (int *)malloc(ndims * sizeof(int)); - DMVert_temp = (int *)malloc(2 * ndims * sizeof(int)); - DMnxi = (int *)malloc(ndims * sizeof(int)); - sDMnxi = (int *)malloc(ndims * sizeof(int)); - rDMnxi = (int *)malloc(ndims * sizeof(int)); - - MPI_Request *send_request, *recv_request; - send_request = NULL; - recv_request = NULL; - - // set up send processes - if (send_comm != MPI_COMM_NULL) { -#ifdef DEBUG - t3 = MPI_Wtime(); -#endif - for (n = 0; n < 3; n++) { - sDMnxi[n] = sDMVert[2*n+1] - sDMVert[2*n] + 1; - } - send_coord_start = (int *)malloc(ndims * sizeof(int)); - send_coord_end = (int *)malloc(ndims * sizeof(int)); - MPI_Comm_rank(send_comm, &rank_send_comm); - MPI_Cart_coords(send_comm, rank_send_comm, ndims, coords_send_comm); - - // find out in each dimension, how many recv processes the local domain spans over - for (n = 0; n < 3; n++) { - send_coord_start[n] = block_decompose_rank(gridsizes[n], rdims[n], sDMVert[n*2]); - send_coord_end[n] = block_decompose_rank(gridsizes[n], rdims[n], sDMVert[n*2+1]); - } - nsend_tot = d2d_sender->n_target; - send_coords = (int *)malloc(nsend_tot * ndims * sizeof(int)); - - // find out all the coordinates of the receiver processes in the recv_comm Cart Topology - c_ndgrid(ndims, send_coord_start, send_coord_end, send_coords); - - #ifdef DEBUG - t4 = MPI_Wtime(); - if (rank == 0) printf("======D2D: find receivers' coords in each process (c_ndgrid) in send_comm took %.3f ms\n", (t4-t3)*1e3); - #endif - - sendbuf = (double _Complex **)malloc(nsend_tot * sizeof(double _Complex *)); send_request = malloc(nsend_tot * sizeof(*send_request)); // go over each receiver process send data to that process for (n = 0; n < nsend_tot; n++) { @@ -2571,22 +2336,34 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe DMnxi[i] = DMVert_temp[2*i+1] - DMVert_temp[2*i] + 1; DMnd *= DMnxi[i]; } - sendbuf[n] = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); + + if (unit_size == 8) + *((double **)sendbuf+n) = malloc( DMnd * sizeof(double)); + else + *((double _Complex **)sendbuf+n) = malloc( DMnd * sizeof(double _Complex)); + for (k = 0; k < DMnxi[2]; k++) { kloc = k + DMVert_temp[4] - sDMVert[4]; for (j = 0; j < DMnxi[1]; j++) { jloc = j + DMVert_temp[2] - sDMVert[2]; for (i = 0; i < DMnxi[0]; i++) { iloc = i + DMVert_temp[0] - sDMVert[0]; - sendbuf[n][k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i] = - sdata[kloc*sDMnxi[1]*sDMnxi[0]+jloc*sDMnxi[0]+iloc]; + int indxsb = k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i; + int indxsd = kloc*sDMnxi[1]*sDMnxi[0]+jloc*sDMnxi[0]+iloc; + if (unit_size == 8) + *(*((double **)sendbuf+n)+indxsb) = *((double *)sdata+indxsd); + else + *(*((double _Complex **)sendbuf+n)+indxsb) = *((double _Complex *)sdata+indxsd); } } } - MPI_Isend(sendbuf[n], DMnd, MPI_DOUBLE_COMPLEX, d2d_sender->target_ranks[n], 111, union_comm, &send_request[n]); + if (unit_size == 8) + MPI_Isend(*((double **)sendbuf+n), DMnd, MPI_DOUBLE, d2d_sender->target_ranks[n], 111, union_comm, &send_request[n]); + else + MPI_Isend(*((double _Complex **)sendbuf+n), DMnd, MPI_DOUBLE_COMPLEX, d2d_sender->target_ranks[n], 111, union_comm, &send_request[n]); } } -#ifdef DEBUG +#ifdef DEBUG_D2D if (rank == 0) printf("======D2D: finished initiating send_comm! Start entering receivers comm\n"); #endif int nrecv_tot, *recv_coord_start, *recv_coord_end, *recv_coords; @@ -2597,7 +2374,7 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe // set up receiver processes if (recv_comm != MPI_COMM_NULL) { -#ifdef DEBUG +#ifdef DEBUG_D2D t3 = MPI_Wtime(); #endif MPI_Comm_rank(recv_comm, &rank_recv_comm); @@ -2623,12 +2400,16 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe // find out all the coords of the send process in the send_comm topology c_ndgrid(ndims, recv_coord_start, recv_coord_end, recv_coords); -#ifdef DEBUG +#ifdef DEBUG_D2D t4 = MPI_Wtime(); if (rank == 0) printf("======D2D: find senders' coords in each process (c_ndgrid) in recv_comm took %.3f ms\n", (t4-t3)*1e3); #endif - recvbuf = (double _Complex **)malloc(nrecv_tot * sizeof(double _Complex *)); + if (unit_size == 8) + recvbuf = malloc(nrecv_tot * sizeof(double *)); + else + recvbuf = malloc(nrecv_tot * sizeof(double _Complex *)); + recv_request = malloc(nrecv_tot * sizeof(*recv_request)); // go over each send process and receive data from that process for (n = 0; n < nrecv_tot; n++) { @@ -2645,12 +2426,17 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe DMnxi[i] = DMVert_temp[2*i+1] - DMVert_temp[2*i] + 1; DMnd *= DMnxi[i]; } - recvbuf[n] = (double _Complex *)malloc( DMnd * sizeof(double _Complex)); - MPI_Irecv(recvbuf[n], DMnd, MPI_DOUBLE_COMPLEX, d2d_recvr->target_ranks[n], 111, union_comm, &recv_request[n]); + if (unit_size == 8) { + *((double **)recvbuf+n) = malloc( DMnd * sizeof(double)); + MPI_Irecv(*((double **)recvbuf+n), DMnd, MPI_DOUBLE, d2d_recvr->target_ranks[n], 111, union_comm, &recv_request[n]); + } else { + *((double _Complex **)recvbuf+n) = malloc( DMnd * sizeof(double _Complex)); + MPI_Irecv(*((double _Complex **)recvbuf+n), DMnd, MPI_DOUBLE_COMPLEX, d2d_recvr->target_ranks[n], 111, union_comm, &recv_request[n]); + } } } -#ifdef DEBUG +#ifdef DEBUG_D2D t2 = MPI_Wtime(); if (rank == 0) printf("======D2D: initiated sending and receiving took %.3f ms\n", (t2-t1)*1e3); #endif @@ -2681,8 +2467,13 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe jloc = j + DMVert_temp[2] - rDMVert[2]; for (i = 0; i < DMnxi[0]; i++) { iloc = i + DMVert_temp[0] - rDMVert[0]; - rdata[kloc*rDMnxi[1]*rDMnxi[0]+jloc*rDMnxi[0]+iloc] = - recvbuf[n][k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i]; + int indxrb = k*DMnxi[1]*DMnxi[0]+j*DMnxi[0]+i; + int indxrd = kloc*rDMnxi[1]*rDMnxi[0]+jloc*rDMnxi[0]+iloc; + + if (unit_size == 8) + *((double *)rdata+indxrd) = *(*((double **)recvbuf+n)+indxrb); + else + *((double _Complex *)rdata+indxrd) = *(*((double _Complex **)recvbuf+n)+indxrb); } } } @@ -2691,7 +2482,10 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe if (send_comm != MPI_COMM_NULL) { for (n = 0; n < nsend_tot; n++) { - free(sendbuf[n]); + if (unit_size == 8) + free(*((double **)sendbuf+n)); + else + free(*((double _Complex **)sendbuf+n)); } free(sendbuf); free(send_request); @@ -2702,7 +2496,10 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe if (recv_comm != MPI_COMM_NULL) { for (n = 0; n < nrecv_tot; n++) { - free(recvbuf[n]); + if (unit_size == 8) + free(*((double **)recvbuf+n)); + else + free(*((double _Complex **)recvbuf+n)); } free(recvbuf); free(recv_request); @@ -2719,40 +2516,16 @@ void D2D_kpt(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVe } -void DD2DD(SPARC_OBJ *pSPARC, int *gridsizes, int *sDMVert, double *sdata, int *rDMVert, double *rdata, - MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm) +void DD2DD(SPARC_OBJ *pSPARC, int *gridsizes, int *sDMVert, void *sdata, int *rDMVert, void *rdata, + MPI_Comm send_comm, int *sdims, MPI_Comm recv_comm, int *rdims, MPI_Comm union_comm, int unit_size) { D2D_OBJ d2d_sender, d2d_recvr; Set_D2D_Target(&d2d_sender, &d2d_recvr, gridsizes, sDMVert, rDMVert, send_comm, sdims, recv_comm, rdims, union_comm); - D2D(&d2d_sender, &d2d_recvr, gridsizes, sDMVert, sdata, rDMVert, rdata, send_comm, sdims, recv_comm, rdims, union_comm); + D2D(&d2d_sender, &d2d_recvr, gridsizes, sDMVert, sdata, rDMVert, rdata, send_comm, sdims, recv_comm, rdims, union_comm, unit_size); Free_D2D_Target(&d2d_sender, &d2d_recvr, send_comm, recv_comm); } #ifdef USE_DP_SUBEIG - -void copy_mat_blk( - const size_t unit_size, const void *src_, const int lds, - const int nrow, const int ncol, void *dst_, const int ldd -) -{ - if (unit_size == 8) - { - size_t row_msize = sizeof(double) * ncol; - double *src = (double*) src_; - double *dst = (double*) dst_; - for (int irow = 0; irow < nrow; irow++) - memcpy(dst + irow * ldd, src + irow * lds, row_msize); - } - if (unit_size == 16) - { - size_t row_msize = sizeof(double _Complex) * ncol; - double _Complex *src = (double _Complex*) src_; - double _Complex *dst = (double _Complex*) dst_; - for (int irow = 0; irow < nrow; irow++) - memcpy(dst + irow * ldd, src + irow * lds, row_msize); - } -} - void BP2DP( const MPI_Comm comm, const int nproc, const int nrow_bp, const int ncol_bp, const int *row_dp_displs, @@ -2773,7 +2546,7 @@ void BP2DP( double *dst_ptr = packbuf_ + bp2dp_sdispls[i]; copy_mat_blk( unit_size, src_ptr, nrow_bp, - ncol_bp, nrow_dp_i, dst_ptr, nrow_dp_i + nrow_dp_i, ncol_bp, dst_ptr, nrow_dp_i ); } } @@ -2788,7 +2561,7 @@ void BP2DP( double _Complex *dst_ptr = packbuf_ + bp2dp_sdispls[i]; copy_mat_blk( unit_size, src_ptr, nrow_bp, - ncol_bp, nrow_dp_i, dst_ptr, nrow_dp_i + nrow_dp_i, ncol_bp, dst_ptr, nrow_dp_i ); } } @@ -2846,7 +2619,7 @@ void DP2BP( double *dst_ptr = bp_data_ + row_dp_displs[i]; copy_mat_blk( unit_size, src_ptr, nrow_dp_i, - ncol_bp, nrow_dp_i, dst_ptr, nrow_bp + nrow_dp_i, ncol_bp, dst_ptr, nrow_bp ); } } @@ -2861,7 +2634,7 @@ void DP2BP( double _Complex *dst_ptr = bp_data_ + row_dp_displs[i]; copy_mat_blk( unit_size, src_ptr, nrow_dp_i, - ncol_bp, nrow_dp_i, dst_ptr, nrow_bp + nrow_dp_i, ncol_bp, dst_ptr, nrow_bp ); } } diff --git a/src/pressure.c b/src/pressure.c index c3102868..5704cb54 100644 --- a/src/pressure.c +++ b/src/pressure.c @@ -37,6 +37,9 @@ #include "spinOrbitCoupling.h" #include "exactExchangePressure.h" #include "sqProperties.h" +#include "forces.h" +#include "stress.h" +#include "exchangeCorrelation.h" #ifdef SPARCX_ACCEL #include "accel.h" @@ -139,38 +142,32 @@ void Calculate_XC_pressure(SPARC_OBJ *pSPARC) { #ifdef DEBUG if (!rank) printf("Start calculating exchange-correlation components of pressure ...\n"); #endif - - if(strcmpi(pSPARC->XC,"LDA_PW") == 0 || strcmpi(pSPARC->XC,"LDA_PZ") == 0){ - pSPARC->pres_xc = 3 * pSPARC->Exc - pSPARC->Exc_corr; - } else if(pSPARC->isgradient){ + + pSPARC->pres_xc = 3 * pSPARC->Exc - pSPARC->Exc_corr; + if (pSPARC->isgradient){ pSPARC->pres_xc = 3 * pSPARC->Exc - pSPARC->Exc_corr; - int DMnd, i; - DMnd = (2*pSPARC->Nspin - 1) * pSPARC->Nd_d; + int len_tot, i, DMnd; + DMnd = pSPARC->Nd_d; + len_tot = pSPARC->Nspdentd * DMnd; double *Drho_x, *Drho_y, *Drho_z, *lapcT; double pres_xc; - Drho_x = (double *)malloc( DMnd * sizeof(double)); - Drho_y = (double *)malloc( DMnd * sizeof(double)); - Drho_z = (double *)malloc( DMnd * sizeof(double)); + Drho_x = (double *)malloc( len_tot * sizeof(double)); + Drho_y = (double *)malloc( len_tot * sizeof(double)); + Drho_z = (double *)malloc( len_tot * sizeof(double)); - double *rho; - if (pSPARC->NLCC_flag) { - rho = (double *)malloc(DMnd * sizeof(double) ); - for (i = 0; i < DMnd; i++) - rho[i] = pSPARC->electronDens[i] + pSPARC->electronDens_core[i]; - } else { - rho = pSPARC->electronDens; - } + double *rho = (double *)malloc(len_tot * sizeof(double) ); + add_rho_core(pSPARC, pSPARC->electronDens, rho, pSPARC->Nspdentd); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_z, DMnd, 2, pSPARC->dmcomm_phi); - if (pSPARC->NLCC_flag) free(rho); + free(rho); pres_xc = 0.0; if(pSPARC->cell_typ == 0){ - for(i = 0; i < DMnd; i++){ + for(i = 0; i < len_tot; i++){ pres_xc += (Drho_x[i] * Drho_x[i] + Drho_y[i] * Drho_y[i] + Drho_z[i] * Drho_z[i]) * pSPARC->Dxcdgrho[i]; } pres_xc *= pSPARC->dV; @@ -181,7 +178,7 @@ void Calculate_XC_pressure(SPARC_OBJ *pSPARC) { lapcT = (double *) malloc(6 * sizeof(double)); lapcT[0] = pSPARC->lapcT[0]; lapcT[1] = 2 * pSPARC->lapcT[1]; lapcT[2] = 2 * pSPARC->lapcT[2]; lapcT[3] = pSPARC->lapcT[4]; lapcT[4] = 2 * pSPARC->lapcT[5]; lapcT[5] = pSPARC->lapcT[8]; - for(i = 0; i < DMnd; i++){ + for(i = 0; i < len_tot; i++){ pres_xc += (Drho_x[i] * (lapcT[0] * Drho_x[i] + lapcT[1] * Drho_y[i]) + Drho_y[i] * (lapcT[3] * Drho_y[i] + lapcT[4] * Drho_z[i]) + Drho_z[i] * (lapcT[5] * Drho_z[i] + lapcT[2] * Drho_x[i])) * pSPARC->Dxcdgrho[i]; } @@ -229,7 +226,7 @@ double Calculate_XC_pressure_nlcc(SPARC_OBJ *pSPARC) { MPI_Comm_rank(MPI_COMM_WORLD, &rank_comm_world); #ifdef DEBUG if (!rank_comm_world) - printf("Start calculating NLCC exchange-correlation components of stress ...\n"); + printf("Start calculating NLCC exchange-correlation components of pressure ...\n"); #endif int ityp, iat, i, j, k, p, ip, jp, kp, di, dj, dk, i_DM, j_DM, k_DM, FDn, count, count_interp, @@ -523,9 +520,9 @@ void Calculate_local_pressure(SPARC_OBJ *pSPARC) { Dphi_y = (double *)malloc( DMnd * sizeof(double)); Dphi_z = (double *)malloc( DMnd * sizeof(double)); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_z, DMnd, 2, pSPARC->dmcomm_phi); if(pSPARC->cell_typ == 0){ for(i = 0; i < DMnd; i++){ @@ -808,33 +805,27 @@ void Calculate_local_pressure(SPARC_OBJ *pSPARC) { * @brief Calculate nonlocal pressure components. */ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) { - if (pSPARC->isGammaPoint) { - if (pSPARC->SQFlag == 1) - Calculate_nonlocal_pressure_SQ(pSPARC); - else { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_pressure_linear(pSPARC); - } else - #endif - { - Calculate_nonlocal_pressure_linear(pSPARC); - } + if (pSPARC->SQFlag == 1) { + Calculate_nonlocal_pressure_SQ(pSPARC); + } else if (pSPARC->isGammaPoint) { + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_pressure_linear(pSPARC); + } else + #endif + { + Calculate_nonlocal_pressure_linear(pSPARC); } } else { - if (pSPARC->Nspinor == 1) { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_pressure_kpt_linear(pSPARC); - } else - #endif - { - Calculate_nonlocal_pressure_kpt(pSPARC); - } - } else if (pSPARC->Nspinor == 2) { - Calculate_nonlocal_pressure_kpt_spinor(pSPARC); + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_pressure_kpt_linear(pSPARC); + } else + #endif + { + Calculate_nonlocal_pressure_kpt(pSPARC); } } } @@ -844,124 +835,165 @@ void Calculate_nonlocal_pressure(SPARC_OBJ *pSPARC) { */ void Calculate_nonlocal_pressure_linear(SPARC_OBJ *pSPARC) { - if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, i_DM, j_DM, k_DM, dim, atom_index, count, l, m, lmax, spn_i, nspin, size_s; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator + int ncol, DMnd; + int dim, count, spinor, DMndsp, Nspinor; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; // total number of bands DMnd = pSPARC->Nd_d_dmcomm; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - size_s = ncol * DMnd; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; - double pressure_nloc = 0.0, *alpha, *beta, *x_ptr, *dx_ptr, *x_rc, *dx_rc, *x_rc_ptr, *dx_rc_ptr, R1, R2, R3; - double pJ, eJ, temp_e, temp_p, temp2_e, temp2_p, g_nk, *beta_x, *beta_y, - *beta_z; - - alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, sizeof(double)); + double *alpha, *beta; + double pressure_nloc = 0.0, energy_nl; + + alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 4, sizeof(double)); + assert(alpha != NULL); + #ifdef DEBUG if (!rank) printf("Start Calculating nonlocal pressure\n"); #endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product , and */ - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb + spn_i * size_s + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(x_rc_ptr + i) = *(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, pSPARC->dV, pSPARC->nlocProj[ityp].Chi[iat], ndc, - x_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiply dV to get inner-product - free(x_rc); - - } - } - count++; - } - + + // find + beta = alpha; + Compute_Integral_psi_Chi(pSPARC, beta, pSPARC->Xorb); + /* find inner product */ + count = 1; for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, dim, pSPARC->dmcomm); - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * (dim+1) + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - if (dim == 0){ - i_DM = indx % DMnx; - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1); - } else if(dim == 1){ - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2); - } else { - k_DM = indx / (DMnx * DMny); - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3); - } - - } - } - - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - dx_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dx_rc); - } - } - count++; - } + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim along lattice vector directions + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, + pSPARC->Yorb+spinor*DMnd, DMndsp, dim, pSPARC->dmcomm); + } + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; + Compute_Integral_Chi_XmRjp_beta_Dpsi(pSPARC, pSPARC->Yorb, beta, dim); + count ++; } if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 4, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); } /* calculate nonlocal pressure */ // go over all atoms and find nonlocal pressure - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 3; - count = 0; + Compute_pressure_nloc_by_integrals(pSPARC, &pressure_nloc, alpha); + pressure_nloc *= pSPARC->occfac; + + energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha); + free(alpha); + energy_nl *= pSPARC->occfac/pSPARC->dV; + pressure_nloc -= energy_nl; - for(spn_i = 0; spn_i < nspin; spn_i++) { + // sum over all spin + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + // sum over all bands + if (pSPARC->npband > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + } + + if (!rank) { + pSPARC->pres_nl = pressure_nloc; + } + +#ifdef DEBUG + if (!rank){ + printf("Pressure contribution from nonlocal pseudopotential: = %.15f Ha\n", pSPARC->pres_nl); + } +#endif +} + + +/** + * @brief Calculate for spinor psi + */ +void Compute_Integral_Chi_XmRjp_beta_Dpsi(SPARC_OBJ *pSPARC, double *dpsi_xi, double *beta, int dim2) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift; + int indx, i_DM, j_DM, k_DM, DMnx, DMny; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + DMnx = pSPARC->Nx_d_dmcomm; + DMny = pSPARC->Ny_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; + double R1, R2, R3, x1_R1, x2_R2, x3_R3, XmRjp; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; + R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dpsi_xi_rc = (double *)malloc( ndc * ncol * sizeof(double)); + assert(dpsi_xi_rc); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + for (n = 0; n < ncol; n++) { + dpsi_ptr = dpsi_xi + n * DMndsp + spinor * DMnd; + dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; + + for (i = 0; i < ndc; i++) { + indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; + k_DM = indx / (DMnx * DMny); + j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; + i_DM = indx % DMnx; + x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; + x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; + x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; + XmRjp = (dim2 == 0) ? x1_R1 : ((dim2 == 1) ? x2_R2 :x3_R3); + *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * XmRjp; + } + } + spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, + dpsi_xi_rc, ndc, 1.0, beta+spinorshift+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); + } + free(dpsi_xi_rc); + } + } +} + + +/** + * @brief Compute nonlocal pressure by integrals + */ +void Compute_pressure_nloc_by_integrals(SPARC_OBJ *pSPARC, double *pressure_nloc, double *alpha) +{ + int n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, Nk, spinor, Nspinor; + double g_nk, temp_p, pJ, gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; + + double *beta1_x1, *beta2_x2, *beta3_x3; + beta1_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk; + beta2_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 2; + beta3_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 3; + + count = 0; + for (spinor = 0; spinor < Nspinor; spinor++) { for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { lmax = pSPARC->psd[ityp].lmax; for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = pJ = 0.0; + pJ = 0; for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Ns + n]; - temp2_e = temp2_p = 0.0; + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; + + temp_p = 0.0; ldispl = 0; for (l = 0; l <= lmax; l++) { // skip the local l @@ -970,35 +1002,136 @@ void Calculate_nonlocal_pressure_linear(SPARC_OBJ *pSPARC) continue; } for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = temp_p = 0.0; for (m = -l; m <= l; m++) { - temp_e += alpha[count] * alpha[count]; - temp_p += alpha[count] * (beta_x[count] + beta_y[count] + beta_z[count]); + gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + temp_p += gamma_Jl * alpha[count] * beta1_x1[count]; + temp_p += gamma_Jl * alpha[count] * beta2_x2[count]; + temp_p += gamma_Jl * alpha[count] * beta3_x3[count]; count++; } - temp2_e += temp_e * pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_p += temp_p * pSPARC->psd[ityp].Gamma[ldispl+np]; } ldispl += pSPARC->psd[ityp].ppl[l]; } - eJ += temp2_e * g_nk; - pJ += temp2_p * g_nk; + pJ += temp_p * g_nk; } - - pressure_nloc -= (2.0/pSPARC->Nspin) * 2.0 * (pJ + 0.5 * eJ/pSPARC->dV); + *pressure_nloc -= 2.0 * pJ; } } - } + } +} + + +/** + * @brief Calculate nonlocal pressure components. + */ +void Calculate_nonlocal_pressure_kpt(SPARC_OBJ *pSPARC) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + int ncol, DMnd; + int dim, count, kpt, Nk, size_k, spinor, DMndsp, Nspinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + Nk = pSPARC->Nkpts_kptcomm; + size_k = DMndsp * ncol; + + double _Complex *alpha, *alpha_so1, *alpha_so2, *beta; + alpha = alpha_so1 = alpha_so2 = NULL; + double pressure_nloc = 0.0, energy_nl = 0.0; + + alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + assert(alpha != NULL); + if (pSPARC->SOC_Flag == 1) { + alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, sizeof(double _Complex)); + assert(alpha_so1 != NULL && alpha_so2 != NULL); + } + + double k1, k2, k3, kpt_vec; +#ifdef DEBUG + if (!rank) printf("Start Calculating nonlocal pressure\n"); +#endif + + // find + for(kpt = 0; kpt < Nk; kpt++){ + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO2"); + } + + /* find inner product */ + count = 1; + for (dim = 0; dim < 3; dim++) { + for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim along lattice vector directions + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + pSPARC->Yorb_kpt+spinor*DMnd, DMndsp, dim, &kpt_vec, pSPARC->dmcomm); + } + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, dim, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, dim, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, kpt, dim, "SO2"); + } + count ++; + } + + if (pSPARC->npNd > 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + if (pSPARC->SOC_Flag == 1) { + MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + } + } + + /* calculate nonlocal pressure */ + // go over all atoms and find nonlocal pressure + Compute_pressure_nloc_by_integrals_kpt(pSPARC, &pressure_nloc, alpha, "SC"); + if (pSPARC->SOC_Flag == 1) { + Compute_pressure_nloc_by_integrals_kpt(pSPARC, &pressure_nloc, alpha_so1, "SO1"); + Compute_pressure_nloc_by_integrals_kpt(pSPARC, &pressure_nloc, alpha_so2, "SO2"); + } + pressure_nloc *= pSPARC->occfac; + + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha,"SC"); + free(alpha); + if (pSPARC->SOC_Flag == 1) { + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so1,"SO1"); + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so2,"SO2"); + free(alpha_so1); + free(alpha_so2); + } + energy_nl *= pSPARC->occfac/pSPARC->dV; + pressure_nloc -= energy_nl; // sum over all spin - if (pSPARC->npspin > 1) { + if (pSPARC->npspin > 1) { MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } - + + // sum over all kpoints + if (pSPARC->npkpt > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + if (pSPARC->npband > 1) { + MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } if (!rank) { @@ -1010,220 +1143,161 @@ void Calculate_nonlocal_pressure_linear(SPARC_OBJ *pSPARC) printf("Pressure contribution from nonlocal pseudopotential: = %.15f Ha\n", pSPARC->pres_nl); } #endif - - - free(alpha); } + /** - * @brief Calculate nonlocal pressure components. + * @brief Calculate for spinor psi + * + * Note: avail options are "SC", "SO1", "SO2" */ -void Calculate_nonlocal_pressure_kpt(SPARC_OBJ *pSPARC) +void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, int dim2, char *option) { - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, k, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, i_DM, j_DM, k_DM, dim, count, l, m, lmax, atom_index, kpt, Nk, size_k, spn_i, nspin, size_s; + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift, nproj, ispinor, *IP_displ; + int indx, i_DM, j_DM, k_DM, DMnx, DMny; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; DMnx = pSPARC->Nx_d_dmcomm; DMny = pSPARC->Ny_d_dmcomm; - - double _Complex *alpha, *beta, *x_ptr, *dx_ptr, *x_rc, *dx_rc, *x_rc_ptr, *dx_rc_ptr, *beta_x, *beta_y, *beta_z; - double R1, R2, R3, pJ, eJ, temp_e, temp_p, temp2_e, temp2_p, g_nk; - double pressure_nloc = 0.0; - - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, sizeof(double _Complex)); + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double _Complex *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; double Lx = pSPARC->range_x; double Ly = pSPARC->range_y; double Lz = pSPARC->range_z; - double k1, k2, k3, theta, kpt_vec; - double _Complex bloch_fac, a, b; -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal pressure\n"); -#endif - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++){ - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - a = bloch_fac * pSPARC->dV; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product , and */ - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } - } - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &a, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - x_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiply dV to get inner-product - free(x_rc); - } - } - count++; - } - } + double k1, k2, k3, theta, R1, R2, R3, x1_R1, x2_R2, x3_R3, XmRjp; + double _Complex bloch_fac, b, **Chi = NULL; - /* find inner product */ - for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, dim, &kpt_vec, pSPARC->dmcomm); - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin* (dim + 1) + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dx_ptr = pSPARC->Yorb_kpt + n * DMnd; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - if (dim == 0){ - i_DM = indx % DMnx; - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1); - } else if(dim == 1){ - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2); - } else { - k_DM = indx / (DMnx * DMny); - *(dx_rc_ptr + i) = *(dx_ptr + indx) * ((k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3); - } - - } - } + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - dx_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dx_rc); + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; + if (!strcmpi(option, "SC")) + Chi = pSPARC->nlocProj[ityp].Chi_c; + else if (!strcmpi(option, "SO1")) + Chi = pSPARC->nlocProj[ityp].Chisowt0; + + if (! nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; + R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); + bloch_fac = cos(theta) + sin(theta) * I; + b = 1.0; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dpsi_xi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); + assert(dpsi_xi_rc); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + if (!strcmpi(option, "SO2")) + Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; + ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; + + for (n = 0; n < ncol; n++) { + dpsi_ptr = dpsi_xi + n * DMndsp + ispinor * DMnd; + dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; + + for (i = 0; i < ndc; i++) { + indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; + k_DM = indx / (DMnx * DMny); + j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; + i_DM = indx % DMnx; + x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; + x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; + x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; + XmRjp = (dim2 == 0) ? x1_R1 : ((dim2 == 1) ? x2_R2 :x3_R3); + *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * XmRjp; } } - count++; + + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, + dpsi_xi_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); } - } + free(dpsi_xi_rc); + } } +} - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - /* calculate nonlocal pressure */ - // go over all atoms and find nonlocal pressure - beta_x = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin; - beta_y = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 2; - beta_z = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 3; +/** + * @brief Compute nonlocal pressure with spin-orbit coupling + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_pressure_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *pressure_nloc, double _Complex *alpha, char *option) +{ + int k, n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, Nk, spinor, Nspinor; + int l_start, mexclude, ppl, *IP_displ; + double g_nk, kptwt, alpha_r, alpha_i, temp_p, pJ, scaled_gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; + + l_start = !strcmpi(option, "SC") ? 0 : 1; + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + + double _Complex *beta1_x1, *beta2_x2, *beta3_x3; + beta1_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk; + beta2_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 2; + beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 3; + count = 0; - - double alpha_r, alpha_i; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { + for (k = 0; k < Nk; k++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = pJ = 0.0; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + pJ = 0; for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_e = temp2_p = 0.0; + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n]; + + temp_p = 0.0; ldispl = 0; - for (l = 0; l <= lmax; l++) { + for (l = l_start; l <= lmax; l++) { + mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); + ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; + // skip the local l if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl[l]; + ldispl += ppl; continue; } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = temp_p = 0.0; + for (np = 0; np < ppl; np++) { for (m = -l; m <= l; m++) { + if (m == mexclude) continue; + if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp_e += pow(alpha_r, 2.0) + pow(alpha_i, 2.0); - temp_p += alpha_r * creal(beta_x[count] + beta_y[count] + beta_z[count]) - alpha_i * cimag(beta_x[count] + beta_y[count] + beta_z[count]); + temp_p += scaled_gamma_Jl * (alpha_r * creal(beta1_x1[count]) - alpha_i * cimag(beta1_x1[count])); + temp_p += scaled_gamma_Jl * (alpha_r * creal(beta2_x2[count]) - alpha_i * cimag(beta2_x2[count])); + temp_p += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); count++; } - temp2_e += temp_e * pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_p += temp_p * pSPARC->psd[ityp].Gamma[ldispl+np]; } - ldispl += pSPARC->psd[ityp].ppl[l]; + ldispl += ppl; } - eJ += temp2_e * g_nk; - pJ += temp2_p * g_nk; + pJ += temp_p * g_nk; } - - pressure_nloc -= (2.0/pSPARC->Nspin) * 2.0 * pSPARC->kptWts_loc[k] / pSPARC->Nkpts * (pJ + 0.5 * eJ/pSPARC->dV); + kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; + *pressure_nloc -= 2.0 * kptwt * pJ; } } } } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - - if (!rank) { - pSPARC->pres_nl = pressure_nloc; - } - -#ifdef DEBUG - if (!rank){ - printf("Pressure contribution from nonlocal pseudopotential: = %.15f Ha\n", pSPARC->pres_nl); - } -#endif - - - free(alpha); } diff --git a/src/printing.c b/src/printing.c index 97ee6bbf..934aec23 100644 --- a/src/printing.c +++ b/src/printing.c @@ -47,6 +47,7 @@ void printElecDens(SPARC_OBJ *pSPARC) { rho = NULL; b_ref = NULL; b = NULL; + int n_rho = pSPARC->Nspdentd; if (nproc_dmcomm_phi > 1) { // if there's more than one process, need to collect rho first // use DD2DD to collect distributed data int gridsizes[3], sdims[3], rdims[3], rDMVert[6]; @@ -74,10 +75,6 @@ void printElecDens(SPARC_OBJ *pSPARC) { Set_D2D_Target(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, rDMVert, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); if (rank_dmcomm_phi == 0) { - int n_rho = 1; - if(pSPARC->Nspin > 1) { // for spin polarized systems - n_rho = 3; // rho, rho_up, rho_down - } rho_at = (double*)malloc(pSPARC->Nd * n_rho * sizeof(double)); rho = (double*)malloc(pSPARC->Nd * n_rho * sizeof(double)); b_ref = (double*)malloc(pSPARC->Nd * sizeof(double)); @@ -85,30 +82,30 @@ void printElecDens(SPARC_OBJ *pSPARC) { } // send rho_at, rho and b_ref D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens_at, rDMVert, - rho_at, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho_at, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); - if (pSPARC->Nspin > 1) { // send rho_at_up, rho_at_down + if (n_rho > 1) { // send rho_at_up, rho_at_down D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens_at+DMnd, rDMVert, - rho_at+Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho_at+Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens_at+2*DMnd, rDMVert, - rho_at+2*Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho_at+2*Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); } D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens, rDMVert, - rho, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); - if (pSPARC->Nspin > 1) { // send rho_up, rho_down + if (n_rho > 1) { // send rho_up, rho_down D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens+DMnd, rDMVert, - rho+Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho+Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->electronDens+2*DMnd, rDMVert, - rho+2*Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho+2*Nd, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); } D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->psdChrgDens_ref, rDMVert, - b_ref, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + b_ref, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, pSPARC->psdChrgDens, rDMVert, - b, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + b, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); // free D2D targets Free_D2D_Target(&d2d_sender, &d2d_recvr, pSPARC->dmcomm_phi, recv_comm); @@ -122,7 +119,7 @@ void printElecDens(SPARC_OBJ *pSPARC) { } if (rank_dmcomm_phi == 0) { - if (pSPARC->Nspin == 1) { + if (n_rho == 1) { // printing total electron density in cube format printDens_cube(pSPARC, rho, pSPARC->DensTCubFilename, "Electron density"); } else { @@ -478,9 +475,9 @@ void print_orbitals(SPARC_OBJ *pSPARC) { double dz = pSPARC->delta_z; double dV = pSPARC->dV; - int DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - int size_k = DMnd * pSPARC->Nband_bandcomm; - int size_s = size_k * pSPARC->Nkpts_kptcomm; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int size_k = DMndsp * pSPARC->Nband_bandcomm; int spin_start = max(pSPARC->PrintPsiFlag[1],0); int spin_end = min(pSPARC->PrintPsiFlag[2], pSPARC->Nspin-1); @@ -506,7 +503,7 @@ void print_orbitals(SPARC_OBJ *pSPARC) { fwrite(&dy, sizeof(double), 1, output_fp); // dy fwrite(&dz, sizeof(double), 1, output_fp); // dz fwrite(&dV, sizeof(double), 1, output_fp); // dV - fwrite(&pSPARC->Nspinor, sizeof(int), 1, output_fp); // Nspinor + fwrite(&pSPARC->Nspinor_eig, sizeof(int), 1, output_fp); // Nspinor_eig fwrite(&pSPARC->isGammaPoint, sizeof(int), 1, output_fp); // isGamma // number of spin, kpt and band int nspin = spin_end - spin_start + 1; @@ -518,32 +515,32 @@ void print_orbitals(SPARC_OBJ *pSPARC) { fclose(output_fp); } - for (int spin = spin_start; spin <= spin_end; spin++) { - int spin_flag = (pSPARC->spin_start_indx <= spin && spin <= pSPARC->spin_end_indx); - int spin_shift = spin - pSPARC->spin_start_indx; + for (int kpt = kpt_start; kpt <= kpt_end; kpt++) { + int kpt_flag = (pSPARC->kpt_start_indx <= kpt && kpt <= pSPARC->kpt_end_indx); + int kpt_shift = kpt - pSPARC->kpt_start_indx; - for (int kpt = kpt_start; kpt <= kpt_end; kpt++) { - int kpt_flag = (pSPARC->kpt_start_indx <= kpt && kpt <= pSPARC->kpt_end_indx); - int kpt_shift = kpt - pSPARC->kpt_start_indx; + for (int band = band_start; band <= band_end; band++) { + int band_flag = (pSPARC->band_start_indx <= band && band <= pSPARC->band_end_indx); + int band_shift = band - pSPARC->band_start_indx; + + for (int spin = spin_start; spin <= spin_end; spin++) { + int spin_flag = (pSPARC->spin_start_indx <= spin && spin <= pSPARC->spin_end_indx); + int spin_shift = spin - pSPARC->spin_start_indx; - for (int band = band_start; band <= band_end; band++) { - int band_flag = (pSPARC->band_start_indx <= band && band <= pSPARC->band_end_indx); - int band_shift = band - pSPARC->band_start_indx; - if (spin_flag && kpt_flag && band_flag) { double kpt_vec[3] = {pSPARC->k1_loc[kpt_shift]*pSPARC->range_x/(2.0*M_PI), - pSPARC->k2_loc[kpt_shift]*pSPARC->range_y/(2.0*M_PI), - pSPARC->k3_loc[kpt_shift]*pSPARC->range_z/(2.0*M_PI) }; + pSPARC->k2_loc[kpt_shift]*pSPARC->range_y/(2.0*M_PI), + pSPARC->k3_loc[kpt_shift]*pSPARC->range_z/(2.0*M_PI) }; if (pSPARC->isGammaPoint) { - print_orbital_real(pSPARC->Xorb + band_shift*DMnd + kpt_shift*size_k + spin_shift*size_s, gridsizes, - pSPARC->DMVertices_dmcomm, pSPARC->dV, pSPARC->Nspinor, fname, spin, kpt, kpt_vec, band, pSPARC->dmcomm); + print_orbital_real(pSPARC->Xorb + band_shift*DMndsp + kpt_shift*size_k + spin_shift*DMnd, gridsizes, + pSPARC->DMVertices_dmcomm, pSPARC->dV, pSPARC->Nspinor_eig, fname, spin, kpt, kpt_vec, band, pSPARC->dmcomm); } else { - print_orbital_complex(pSPARC->Xorb_kpt + band_shift*DMnd + kpt_shift*size_k + spin_shift*size_s, gridsizes, - pSPARC->DMVertices_dmcomm, pSPARC->dV, pSPARC->Nspinor, fname, spin, kpt, kpt_vec, band, pSPARC->dmcomm); + print_orbital_complex(pSPARC->Xorb_kpt + band_shift*DMndsp + kpt_shift*size_k + spin_shift*DMnd, gridsizes, + pSPARC->DMVertices_dmcomm, pSPARC->dV, pSPARC->Nspinor_eig, fname, spin, kpt, kpt_vec, band, pSPARC->dmcomm); } } - MPI_Barrier(alldmcomm); } + MPI_Barrier(alldmcomm); } } MPI_Comm_free(&alldmcomm); @@ -576,8 +573,7 @@ void print_orbital_real( int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; - int DMndbyNspinor = DMnx * DMny * DMnz; - int DMnd = DMndbyNspinor * Nspinor; + int DMnd = DMnx * DMny * DMnz; if (nproc_comm > 1) { // if there's more than one process, need to collect x first int sdims[3], periods[3], my_coords[3]; @@ -609,8 +605,8 @@ void print_orbital_real( // collect vector to one process for (int spinor = 0; spinor < Nspinor; spinor ++) { - D2D(&d2d_sender, &d2d_recvr, gridsizes, DMVertices, x + DMndbyNspinor*spinor, rDMVert, - x_global + Nd*spinor, comm, sdims, recv_comm, rdims, comm); + D2D(&d2d_sender, &d2d_recvr, gridsizes, DMVertices, x + DMnd*spinor, rDMVert, + x_global + Nd*spinor, comm, sdims, recv_comm, rdims, comm, sizeof(double)); } // free D2D targets @@ -673,8 +669,7 @@ void print_orbital_complex( int DMnx = DMVertices[1] - DMVertices[0] + 1; int DMny = DMVertices[3] - DMVertices[2] + 1; int DMnz = DMVertices[5] - DMVertices[4] + 1; - int DMndbyNspinor = DMnx * DMny * DMnz; - int DMnd = DMndbyNspinor * Nspinor; + int DMnd = DMnx * DMny * DMnz; if (nproc_comm > 1) { // if there's more than one process, need to collect x first int sdims[3], periods[3], my_coords[3]; @@ -705,11 +700,9 @@ void print_orbital_complex( ); // collect vector to one process - - for (int spinor = 0; spinor < Nspinor; spinor ++) { - D2D_kpt(&d2d_sender, &d2d_recvr, gridsizes, DMVertices, x + DMndbyNspinor*spinor, rDMVert, - x_global + Nd*spinor, comm, sdims, recv_comm, rdims, comm); + D2D(&d2d_sender, &d2d_recvr, gridsizes, DMVertices, x + DMnd*spinor, rDMVert, + x_global + Nd*spinor, comm, sdims, recv_comm, rdims, comm, sizeof(double _Complex)); } // free D2D targets @@ -929,7 +922,7 @@ void GatherEnergyDensity_dmcomm(SPARC_OBJ *pSPARC, double *rho_send, double *rho // send Kinetic energy density D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices_dmcomm, rho_send, rDMVert, - rho_recv, pSPARC->dmcomm, sdims, recv_comm, rdims, pSPARC->dmcomm); + rho_recv, pSPARC->dmcomm, sdims, recv_comm, rdims, pSPARC->dmcomm, sizeof(double)); // free D2D targets Free_D2D_Target(&d2d_sender, &d2d_recvr, pSPARC->dmcomm, recv_comm); @@ -983,7 +976,7 @@ void GatherEnergyDensity_dmcomm_phi(SPARC_OBJ *pSPARC, double *rho_send, double // send Exchange correlation energy density D2D(&d2d_sender, &d2d_recvr, gridsizes, pSPARC->DMVertices, rho_send, rDMVert, - rho_recv, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi); + rho_recv, pSPARC->dmcomm_phi, sdims, recv_comm, rdims, pSPARC->dmcomm_phi, sizeof(double)); // free D2D targets Free_D2D_Target(&d2d_sender, &d2d_recvr, pSPARC->dmcomm_phi, recv_comm); diff --git a/src/readfiles.c b/src/readfiles.c index 04dd3422..cd774c62 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -296,6 +296,9 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if (strcmpi(str,"RHO_TRIGGER:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->rhoTrigger); fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NUM_CHEFSI:") == 0) { + fscanf(input_fp,"%d",&pSPARC_Input->Nchefsi); + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"NSTATES:") == 0){ fscanf(input_fp,"%d",&pSPARC_Input->Nstates); fscanf(input_fp, "%*[^\n]\n"); @@ -1068,7 +1071,7 @@ void read_ion(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { // allocate memory for atom positions, atom relax constraints and atom spin pSPARC->atom_pos = (double *)malloc(3*n_atom*sizeof(double)); pSPARC->mvAtmConstraint = (int *)malloc(3*n_atom*sizeof(int)); - pSPARC->atom_spin = (double *)calloc(n_atom, sizeof(double)); + pSPARC->atom_spin = (double *)calloc(3*n_atom, sizeof(double)); if (pSPARC->atom_pos == NULL || pSPARC->mvAtmConstraint == NULL || pSPARC->atom_spin == NULL) { printf("\nCannot allocate memory for atom positions, atom relax constraints and atom spin!\n"); exit(EXIT_FAILURE); @@ -1204,11 +1207,17 @@ void read_ion(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { if (nums_read == 0) { printf(RED "ERROR: Number of initial spin is less than number of atoms for atom type %d.\n" RESET, typcnt+1); exit(EXIT_FAILURE); - } else if (nums_read != 1) { - printf(RED "ERROR: please provide 1 initial spin for each atom of atom type %d in a row.\n"RESET, typcnt+1); + } else if (nums_read != 1 && nums_read != 3) { + printf(RED "ERROR: Please specify either spin in z direction or spin in x, y, z directions for atom type %d.\n"RESET, typcnt+1); exit(EXIT_FAILURE); } - pSPARC->atom_spin[atmcnt_spin] = array_read_double[0]; + if (nums_read == 1) { + pSPARC->atom_spin[3*atmcnt_spin+2] = array_read_double[0]; + } else if (nums_read == 3) { + pSPARC->atom_spin[3*atmcnt_spin] = array_read_double[0]; + pSPARC->atom_spin[3*atmcnt_spin+1] = array_read_double[1]; + pSPARC->atom_spin[3*atmcnt_spin+2] = array_read_double[2]; + } atmcnt_spin++; } pSPARC->IsSpin[typcnt] = 1; diff --git a/src/relax.c b/src/relax.c index f640313b..321d0ff8 100644 --- a/src/relax.c +++ b/src/relax.c @@ -939,7 +939,7 @@ void Relax_Cell(SPARC_OBJ *pSPARC) double Lx = pSPARC->range_x; double Ly = pSPARC->range_y; double Lz = pSPARC->range_z; - double V; + double V = 0; if (pSPARC->cell_typ <= 20) { V = Lx * Ly * Lz * pSPARC->Jacbdet; } else if (pSPARC->cell_typ > 20 && pSPARC->cell_typ <= 30) { diff --git a/src/spinOrbitCoupling.c b/src/spinOrbitCoupling.c index 0cdf530b..c1dd192a 100644 --- a/src/spinOrbitCoupling.c +++ b/src/spinOrbitCoupling.c @@ -59,7 +59,7 @@ void CalculateNonlocalProjectors_SOC(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, #endif int l, np, lcount, lcount2, m, psd_len, col_count, indx, ityp, iat, ipos, ndc, lloc, lmax, pspsoc; int DMnx, DMny, i_DM, j_DM, k_DM; - double x0_i, y0_i, z0_i, *rc_pos_x, *rc_pos_y, *rc_pos_z, *rc_pos_r, *UdV_sort, x2, y2, z2, x, y, z, *Intgwt; + double x0_i, y0_i, z0_i, *rc_pos_x, *rc_pos_y, *rc_pos_z, *rc_pos_r, *UdV_sort, x2, y2, z2, x, y, z, *Intgwt = NULL; double _Complex *Ylm; double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; @@ -296,7 +296,6 @@ void CreateChiSOMatrix(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, } if (pSPARC->CyclixFlag) { for (ipos = 0; ipos < ndc; ipos++) { - int indx = Atom_Influence_nloc[ityp].grid_pos[iat][ipos]; nlocProj[ityp].Chisowt0_cyclix[iat][count2*ndc+ipos] = nlocProj[ityp].Chiso_cyclix[iat][count1*ndc+ipos]; } } @@ -318,8 +317,7 @@ void CreateChiSOMatrix(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, nlocProj[ityp].Chisowtl[iat][count2*ndc+ipos] = nlocProj[ityp].Chiso[iat][count1*ndc+ipos]; } if (pSPARC->CyclixFlag) { - for (ipos = 0; ipos < ndc; ipos++) { - int indx = Atom_Influence_nloc[ityp].grid_pos[iat][ipos]; + for (ipos = 0; ipos < ndc; ipos++) { nlocProj[ityp].Chisowtl_cyclix[iat][count2*ndc+ipos] = nlocProj[ityp].Chiso_cyclix[iat][count1*ndc+ipos]; } } @@ -341,8 +339,7 @@ void CreateChiSOMatrix(SPARC_OBJ *pSPARC, NLOC_PROJ_OBJ *nlocProj, nlocProj[ityp].Chisowtnl[iat][count2*ndc+ipos] = nlocProj[ityp].Chiso[iat][count1*ndc+ipos]; } if (pSPARC->CyclixFlag) { - for (ipos = 0; ipos < ndc; ipos++) { - int indx = Atom_Influence_nloc[ityp].grid_pos[iat][ipos]; + for (ipos = 0; ipos < ndc; ipos++) { nlocProj[ityp].Chisowtnl_cyclix[iat][count2*ndc+ipos] = nlocProj[ityp].Chiso_cyclix[iat][count1*ndc+ipos]; } } @@ -392,7 +389,7 @@ void CalculateNonlocalInnerProductIndexSOC(SPARC_OBJ *pSPARC) * 0.5*sum_{J,n,lm} m*gamma_{Jln} (sum_{J'} ChiSO_{J'lmn}>)(sum_{J'} ) */ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, double _Complex *Hx, int spinor, int kpt, MPI_Comm comm) + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *x, int ldi, double _Complex *Hx, int ldo, int spinor, int kpt, MPI_Comm comm) { int i, n, np, count; /* compute nonlocal operator times vector(s) */ @@ -430,7 +427,7 @@ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB atom_index = Atom_Influence_nloc[ityp].atom_index[iat]; for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - x_rc[n*ndc+i] = x[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; + x_rc[n*ndc+i] = x[n*ldi + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; } } if (pSPARC->CyclixFlag) { @@ -498,7 +495,7 @@ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB alpha+pSPARC->IP_displ_SOC[atom_index]*ncol, nlocProj[ityp].nprojso_ext, &b, Vnlx, ndc); for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - Hx[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; + Hx[n*ldo + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; } } free(Vnlx); @@ -515,7 +512,7 @@ void Vnl_vec_mult_SOC1(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB * (sum_{J'} ChiSO_{J'lm+sigma,n}>)(sum_{J'} ) */ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OBJ *Atom_Influence_nloc, - NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *xos, double _Complex *Hx, int spinor, int kpt, MPI_Comm comm) + NLOC_PROJ_OBJ *nlocProj, int ncol, double _Complex *xos, int ldi, double _Complex *Hx, int ldo, int spinor, int kpt, MPI_Comm comm) { int i, n, np, count; /* compute nonlocal operator times vector(s) */ @@ -531,7 +528,7 @@ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB double k3 = pSPARC->k3_loc[kpt]; double theta; double _Complex bloch_fac, a, b; - double _Complex **Chiso, **Chiso_cyclix; + double _Complex **Chiso, **Chiso_cyclix = NULL; //first find inner product for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { @@ -557,7 +554,7 @@ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB atom_index = Atom_Influence_nloc[ityp].atom_index[iat]; for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - x_rc[n*ndc+i] = xos[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; + x_rc[n*ndc+i] = xos[n*ldi + Atom_Influence_nloc[ityp].grid_pos[iat][i]]; } } if (pSPARC->CyclixFlag) { @@ -625,7 +622,7 @@ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB alpha+pSPARC->IP_displ_SOC[atom_index]*ncol, nlocProj[ityp].nprojso_ext, &b, Vnlx, ndc); for (n = 0; n < ncol; n++) { for (i = 0; i < ndc; i++) { - Hx[n*DMnd + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; + Hx[n*ldo + Atom_Influence_nloc[ityp].grid_pos[iat][i]] += Vnlx[n*ndc+i]; } } free(Vnlx); @@ -633,1213 +630,3 @@ void Vnl_vec_mult_SOC2(const SPARC_OBJ *pSPARC, int DMnd, ATOM_NLOC_INFLUENCE_OB } free(alpha); } - -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Forces functions /////////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - -/** - * @brief Calculate nonlocal force components with kpts in case of spinor wave function. - */ -void Calculate_nonlocal_forces_kpt_spinor_linear(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, ncol, DMnd, dim, count, kpt, Nk; - int spinor, Nspinor, DMndbyNspinor, size_k, spn_i, nspin, size_s; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - size_k = DMnd * ncol; - size_s = size_k * Nk; - - double _Complex *alpha, *alpha_so1, *alpha_so2, *beta; - double *force_nloc; - - // alpha stores integral in order: Nstate ,image, type, kpt, spin - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); - alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); - alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 4 * Nspinor, sizeof(double _Complex)); - - force_nloc = (double *)calloc(3 * pSPARC->n_atom, sizeof(double)); - double k1, k2, k3, kpt_vec; - - // Comment: all these changes are made for calculating Dpsi only for one time -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal forces for spinor wavefunctions...\n"); -#endif - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO2"); - count++; - } - } - - /* find inner product */ - for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - for (spinor = 0; spinor < Nspinor; spinor++) { - // find dPsi in direction dim - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - pSPARC->Yorb_kpt+spinor*DMndbyNspinor, dim, &kpt_vec, pSPARC->dmcomm); - } - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * (dim + 1) + count); - Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * (dim + 1) + count); - Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * (dim + 1) + count); - Compute_Integral_Chi_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, "SO2"); - count++; - } - } - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha, "SC"); - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha_so1, "SO1"); - Compute_force_nloc_by_integrals(pSPARC, force_nloc, alpha_so2, "SO2"); - - free(alpha); - free(alpha_so1); - free(alpha_so2); - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, force_nloc, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - -#ifdef DEBUG - if (!rank) { - printf("force_nloc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", force_nloc[i*3], force_nloc[i*3+1], force_nloc[i*3+2]); - } - } - if (!rank) { - printf("force_loc = \n"); - for (i = 0; i < pSPARC->n_atom; i++) { - printf("%18.14f %18.14f %18.14f\n", pSPARC->forces[i*3], pSPARC->forces[i*3+1], pSPARC->forces[i*3+2]); - } - } -#endif - - if (!rank) { - for (i = 0; i < 3 * pSPARC->n_atom; i++) { - pSPARC->forces[i] += force_nloc[i]; - } - } - - free(force_nloc); -} - - -/** - * @brief Calculate for spinor force - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_psi_Chi_kpt(SPARC_OBJ *pSPARC, double _Complex *beta, int spn_i, int kpt, char *option) -{ - int i, n, ndc, ityp, iat, ncol, DMnd, atom_index, Nk; - int spinor, Nspinor, DMndbyNspinor, size_k, size_s, nproj, spinorshift, *IP_displ; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - Nspinor = pSPARC->Nspinor; - size_k = DMnd * ncol; - size_s = size_k * Nk; - - double _Complex *x_ptr, *x_rc, *x_rc_ptr; - - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, x0_i, y0_i, z0_i; - double _Complex bloch_fac, a, b, **Chi = NULL; - - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; - if (!strcmpi(option, "SC")) - Chi = (pSPARC->CyclixFlag) ? pSPARC->nlocProj[ityp].Chi_c_cyclix : pSPARC->nlocProj[ityp].Chi_c; - else if (!strcmpi(option, "SO1")) - Chi = (pSPARC->CyclixFlag) ? pSPARC->nlocProj[ityp].Chisowt0_cyclix : pSPARC->nlocProj[ityp].Chisowt0; - - if (! nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - if (pSPARC->CyclixFlag) { - a = bloch_fac; - } else { - a = bloch_fac * pSPARC->dV; - } - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - x_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - /* first find inner product , here we calculate instead */ - for (spinor = 0; spinor < Nspinor; spinor++) { - if (!strcmpi(option, "SO2")) { - if (pSPARC->CyclixFlag) - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtl_cyclix : pSPARC->nlocProj[ityp].Chisowtnl_cyclix; - else - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtl : pSPARC->nlocProj[ityp].Chisowtnl; - } - for (n = 0; n < ncol; n++) { - x_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd + spinor * DMndbyNspinor; - x_rc_ptr = x_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(x_rc_ptr + i) = conj(*(x_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } - } - spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, nproj, ncol, ndc, &a, Chi[iat], ndc, - x_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); // multiply dV to get inner-product - } - free(x_rc); - } - } -} - - - -/** - * @brief Calculate for spinor force - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi, double _Complex *beta, int spn_i, int kpt, char *option) -{ - int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, *IP_displ, nproj, ispinor; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - Nspinor = pSPARC->Nspinor; - - double _Complex *dx_ptr, *dx_rc, *dx_rc_ptr; - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, x0_i, y0_i, z0_i; - double _Complex bloch_fac, b, **Chi = NULL; - - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; - if (!strcmpi(option, "SC")) - Chi = pSPARC->nlocProj[ityp].Chi_c; - else if (!strcmpi(option, "SO1")) - Chi = pSPARC->nlocProj[ityp].Chisowt0; - - if (! nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - x0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - y0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - z0_i = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(x0_i/Lx) * Lx) - k2 * (floor(y0_i/Ly) * Ly) - k3 * (floor(z0_i/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dx_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (spinor = 0; spinor < Nspinor; spinor++) { - if (!strcmpi(option, "SO2")) - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; - ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; - - for (n = 0; n < ncol; n++) { - dx_ptr = dpsi + n * DMnd + ispinor * DMndbyNspinor; - dx_rc_ptr = dx_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(dx_rc_ptr + i) = *(dx_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; - cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, - dx_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); - } - free(dx_rc); - } - } -} - - -/** - * @brief Compute nonlocal forces using stored integrals - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_force_nloc_by_integrals(SPARC_OBJ *pSPARC, double *force_nloc, double _Complex *alpha, char *option) -{ - int k, n, np, ldispl, ityp, iat, ncol, atom_index, count, l, m, lmax, Nk; - int spinor, Nspinor, spn_i, nspin, l_start, mexclude, ppl, *IP_displ; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - - double _Complex *beta_x, *beta_y, *beta_z; - double fJ_x, fJ_y, fJ_z, val_x, val_y, val_z, val2_x, val2_y, val2_z, g_nk, scaled_gamma_Jl = 0; - - // go over all atoms and find nonlocal force components - int Ns = pSPARC->Nstates; - double kpt_spn_fac; - - l_start = !strcmpi(option, "SC") ? 0 : 1; - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - beta_x = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*nspin*Nspinor; - beta_y = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*nspin*Nspinor * 2; - beta_z = alpha + IP_displ[pSPARC->n_atom]*ncol*Nk*nspin*Nspinor * 3; - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - kpt_spn_fac = pSPARC->occfac * 2.0 * pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - for (spinor = 0; spinor < Nspinor; spinor++) { - double spinorfac = (spinor == 0) ? 1.0 : -1.0; - atom_index = 0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - int lloc = pSPARC->localPsd[ityp]; - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - fJ_x = fJ_y = fJ_z = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - val2_x = val2_y = val2_z = 0.0; - ldispl = 0; - for (l = l_start; l <= lmax; l++) { - mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); - ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; - - // skip the local l - if (l == lloc) { - ldispl += ppl; - continue; - } - for (np = 0; np < ppl; np++) { - // val_x = val_y = val_z = 0.0; - for (m = -l; m <= l; m++) { - if (m == mexclude) continue; - if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - - val_x = creal(alpha[count]) * creal(beta_x[count]) - cimag(alpha[count]) * cimag(beta_x[count]); - val_y = creal(alpha[count]) * creal(beta_y[count]) - cimag(alpha[count]) * cimag(beta_y[count]); - val_z = creal(alpha[count]) * creal(beta_z[count]) - cimag(alpha[count]) * cimag(beta_z[count]); - val2_x += scaled_gamma_Jl * val_x; - val2_y += scaled_gamma_Jl * val_y; - val2_z += scaled_gamma_Jl * val_z; - - count++; - } - } - ldispl += ppl; - } - fJ_x += val2_x * g_nk; - fJ_y += val2_y * g_nk; - fJ_z += val2_z * g_nk; - } - force_nloc[atom_index*3 ] -= kpt_spn_fac * fJ_x; - force_nloc[atom_index*3+1] -= kpt_spn_fac * fJ_y; - force_nloc[atom_index*3+2] -= kpt_spn_fac * fJ_z; - atom_index++; - } - } - } - } - } -} - -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Stress functions /////////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - -/** - * @brief Calculate nonlocal + kinetic components of stress. - */ -void Calculate_nonlocal_kinetic_stress_kpt_spinor(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, n, ncol, Ns, DMnd, DMndbyNspinor; - int dim, dim2, count, count2, kpt, Nk, size_k, spn_i, nspin, size_s, spinor, Nspinor; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; - Nspinor = pSPARC->Nspinor; - - double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *dpsi_full; - double _Complex *dpsi_xi, *dpsi_xj, *dpsi_x1, *dpsi_x2, *dpsi_x3, *dpsi_xi_lv; - double temp_k, g_nk; - double dpsii_dpsij, energy_nl = 0.0, stress_k[6], stress_nl[6]; - - for (i = 0; i < 6; i++) stress_nl[i] = stress_k[i] = 0; - - dpsi_full = (double _Complex *)malloc( 3 * size_s * nspin * sizeof(double _Complex) ); // dpsi_x, dpsi_y, dpsi_z in cartesian coordinates - assert(dpsi_full != NULL); - - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 7 * Nspinor, sizeof(double _Complex)); - alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 7 * Nspinor, sizeof(double _Complex)); - alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * 7 * Nspinor, sizeof(double _Complex)); - assert(alpha != NULL && alpha_so1 != NULL && alpha_so2 != NULL); - double k1, k2, k3, kpt_vec; -#ifdef DEBUG - if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); -#endif - - // find gradient of psi - if (pSPARC->cell_typ == 0){ - for (dim = 0; dim < 3; dim++) { - // count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - for (spinor = 0; spinor < Nspinor; spinor++) { - // find dPsi in direction dim - dpsi_xi = dpsi_full + dim*size_s*nspin; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - dpsi_xi+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, dim, &kpt_vec, pSPARC->dmcomm); - } - } - } - } - } else { - dpsi_xi_lv = (double _Complex *)malloc( size_k * sizeof(double _Complex) ); // dpsi_x, dpsi_y, dpsi_z along lattice vecotrs - assert(dpsi_xi_lv != NULL); - dpsi_x1 = dpsi_full; - dpsi_x2 = dpsi_full + size_s*nspin; - dpsi_x3 = dpsi_full + 2*size_s*nspin; - for (dim = 0; dim < 3; dim++) { - // count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - for (spinor = 0; spinor < Nspinor; spinor++) { - // find dPsi in direction dim along lattice vector directions - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, - pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - dpsi_xi_lv+spinor*DMndbyNspinor, dim, &kpt_vec, pSPARC->dmcomm); - } - // find dPsi in direction dim in cartesian coordinates - for (i = 0; i < size_k; i++) { - if (dim == 0) { - dpsi_x1[i + spn_i*size_s+kpt*size_k] = pSPARC->gradT[0]*dpsi_xi_lv[i]; - dpsi_x2[i + spn_i*size_s+kpt*size_k] = pSPARC->gradT[1]*dpsi_xi_lv[i]; - dpsi_x3[i + spn_i*size_s+kpt*size_k] = pSPARC->gradT[2]*dpsi_xi_lv[i]; - } else { - dpsi_x1[i + spn_i*size_s+kpt*size_k] += pSPARC->gradT[0+3*dim]*dpsi_xi_lv[i]; - dpsi_x2[i + spn_i*size_s+kpt*size_k] += pSPARC->gradT[1+3*dim]*dpsi_xi_lv[i]; - dpsi_x3[i + spn_i*size_s+kpt*size_k] += pSPARC->gradT[2+3*dim]*dpsi_xi_lv[i]; - } - } - } - } - } - free(dpsi_xi_lv); - } - - // find - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO2"); - count++; - } - } - - /* find inner product */ - count2 = 1; - for (dim = 0; dim < 3; dim++) { - dpsi_xi = dpsi_full + dim*size_s*nspin; - for (dim2 = dim; dim2 < 3; dim2++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+spn_i*size_s+kpt*size_k, beta, spn_i, kpt, dim2, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+spn_i*size_s+kpt*size_k, beta, spn_i, kpt, dim2, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+spn_i*size_s+kpt*size_k, beta, spn_i, kpt, dim2, "SO2"); - count ++; - } - } - count2 ++; - } - } - - double _Complex *dpsi_xi_ptr, *dpsi_xj_ptr; - // Kinetic stress - count = 0; - for (dim = 0; dim < 3; dim++) { - dpsi_xi = dpsi_full + dim*size_s*nspin; - for (dim2 = dim; dim2 < 3; dim2++) { - dpsi_xj = dpsi_full + dim2*size_s*nspin; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - temp_k = 0; - for(n = 0; n < ncol; n++){ - dpsi_xi_ptr = dpsi_xi + spn_i * size_s + kpt * size_k + n * DMnd; // dpsi_xi - dpsi_xj_ptr = dpsi_xj + spn_i * size_s + kpt * size_k + n * DMnd; // dpsi_xj - - dpsii_dpsij = 0; - for(i = 0; i < DMnd; i++){ - dpsii_dpsij += creal(*(dpsi_xi_ptr + i)) * creal(*(dpsi_xj_ptr + i)) + cimag(*(dpsi_xi_ptr + i)) * cimag(*(dpsi_xj_ptr + i)); - } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; - temp_k += dpsii_dpsij * g_nk; - } - stress_k[count] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; - } - } - count ++; - } - } - free(dpsi_full); - - if (pSPARC->npNd > 1) { - // MPI_Allreduce will fail randomly in valgrind test for unknown reason - MPI_Request req0, req1, req2, req3; - MPI_Status sta0, sta1, sta2, sta3; - MPI_Iallreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 7, - MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req0); - MPI_Iallreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * nspin * 7, - MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req1); - MPI_Iallreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * nspin * 7, - MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req2); - MPI_Iallreduce(MPI_IN_PLACE, stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm, &req3); - MPI_Wait(&req0, &sta0); - MPI_Wait(&req1, &sta1); - MPI_Wait(&req2, &sta2); - MPI_Wait(&req3, &sta3); - } - - /* calculate nonlocal stress */ - // go over all atoms and find nonlocal stress - Compute_stress_tensor_nloc_by_integrals(pSPARC, stress_nl, alpha, "SC"); - Compute_stress_tensor_nloc_by_integrals(pSPARC, stress_nl, alpha_so1, "SO1"); - Compute_stress_tensor_nloc_by_integrals(pSPARC, stress_nl, alpha_so2, "SO2"); - - energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha, alpha_so1, alpha_so2); - - for(i = 0; i < 6; i++) - stress_nl[i] *= pSPARC->occfac * 2.0; - - energy_nl *= pSPARC->occfac/pSPARC->dV; - - pSPARC->stress_nl[0] = stress_nl[0] - energy_nl; - pSPARC->stress_nl[1] = stress_nl[1]; - pSPARC->stress_nl[2] = stress_nl[2]; - pSPARC->stress_nl[3] = stress_nl[3] - energy_nl; - pSPARC->stress_nl[4] = stress_nl[4]; - pSPARC->stress_nl[5] = stress_nl[5] - energy_nl; - for(i = 0; i < 6; i++) - pSPARC->stress_k[i] = stress_k[i]; - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - - if (!rank) { - // Define measure of unit cell - double cell_measure = pSPARC->Jacbdet; - if(pSPARC->BCx == 0) - cell_measure *= pSPARC->range_x; - if(pSPARC->BCy == 0) - cell_measure *= pSPARC->range_y; - if(pSPARC->BCz == 0) - cell_measure *= pSPARC->range_z; - - for(i = 0; i < 6; i++) { - pSPARC->stress_nl[i] /= cell_measure; - pSPARC->stress_k[i] /= cell_measure; - } - - } - -#ifdef DEBUG - if (!rank){ - printf("\nNon-local contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_nl, NULL); - printf("\nKinetic contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_k, NULL); - } -#endif - free(alpha); - free(alpha_so1); - free(alpha_so2); -} - - -/** - * @brief Calculate for spinor stress - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, int dim2, char *option) -{ - int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, nproj, ispinor, *IP_displ; - int indx, i_DM, j_DM, k_DM, DMnx, DMny; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - Nspinor = pSPARC->Nspinor; - - double _Complex *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, R1, R2, R3, x1_R1, x2_R2, x3_R3, StXmRjp; - double _Complex bloch_fac, b, **Chi = NULL; - - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; - if (!strcmpi(option, "SC")) - Chi = pSPARC->nlocProj[ityp].Chi_c; - else if (!strcmpi(option, "SO1")) - Chi = pSPARC->nlocProj[ityp].Chisowt0; - - if (! nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_xi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - assert(dpsi_xi_rc); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (spinor = 0; spinor < Nspinor; spinor++) { - if (!strcmpi(option, "SO2")) - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; - ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; - - for (n = 0; n < ncol; n++) { - dpsi_ptr = dpsi_xi + n * DMnd + ispinor * DMndbyNspinor; - dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; - - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - i_DM = indx % DMnx; - x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; - x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - StXmRjp = pSPARC->LatUVec[0+dim2] * x1_R1 + pSPARC->LatUVec[3+dim2] * x2_R2 + pSPARC->LatUVec[6+dim2] * x3_R3; - *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * StXmRjp; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - - */ - spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; - cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, - dpsi_xi_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); - } - free(dpsi_xi_rc); - } - } -} - -/** - * @brief Compute nonlocal Energy with spin-orbit coupling - */ -double Compute_Nonlocal_Energy_by_integrals(SPARC_OBJ *pSPARC, double _Complex *alpha, double _Complex *alpha_so1, double _Complex *alpha_so2) -{ - int k, n, np, ldispl, ityp, iat, ncol, Ns; - int count, count2, l, m, lmax, Nk, spn_i, nspin, spinor, Nspinor, shift; - double eJ, temp_e, temp2_e, g_nk, gamma_jl, kptwt, spinorfac, energy_nl, alpha_r, alpha_i, beta_r, beta_i; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - shift = pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol; - - energy_nl = 0.0; - count = count2 = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (spinor = 0; spinor < Nspinor; spinor++) { - spinorfac = (spinor == 0) ? 1.0 : -1.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_e = 0.0; - - // scalar relativistic term - ldispl = 0; - for (l = 0; l <= lmax; l++) { - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl[l]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = 0.0; - for (m = -l; m <= l; m++) { - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp_e += alpha_r*alpha_r + alpha_i*alpha_i; - count++; - } - gamma_jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_e += temp_e * gamma_jl; - } - ldispl += pSPARC->psd[ityp].ppl[l]; - } - - // spin-orbit coupling term 1 - ldispl = 0; - for (l = 1; l <= lmax; l++) { - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl_soc[l-1]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl_soc[l-1]; np++) { - for (m = -l; m <= l; m++) { - if (!m) continue; - alpha_r = creal(alpha_so1[count2]); alpha_i = cimag(alpha_so1[count2]); - temp_e = alpha_r * alpha_r + alpha_i * alpha_i; - temp2_e += spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np] * temp_e; - count2++; - } - } - ldispl += pSPARC->psd[ityp].ppl_soc[l-1]; - } - eJ += temp2_e * g_nk; - } - - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - energy_nl += kptwt * eJ; - } - } - } - } - } - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_e = 0.0; - // spin-orbit coupling term 2 - ldispl = 0; - for (l = 1; l <= lmax; l++) { - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl_soc[l-1]; - continue; - } - for (np = 0; np < pSPARC->psd[ityp].ppl_soc[l-1]; np++) { - for (m = -l; m <= l; m++) { - if (m == l) continue; - alpha_r = creal(alpha_so2[count]); alpha_i = cimag(alpha_so2[count]); - beta_r = creal(alpha_so2[count+shift]); beta_i = cimag(alpha_so2[count+shift]); - temp_e = 2*(alpha_r * beta_r + alpha_i * beta_i); - temp2_e += 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np] * temp_e; - count++; - } - } - ldispl += pSPARC->psd[ityp].ppl_soc[l-1]; - } - eJ += temp2_e * g_nk; - } - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - energy_nl += kptwt * eJ; - } - } - count += shift; - } - } - - return energy_nl; -} - - -/** - * @brief Compute nonlocal stress tensor with spin-orbit coupling - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_stress_tensor_nloc_by_integrals(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option) -{ - int i, k, n, np, ldispl, ityp, iat, ncol, Ns; - int count, l, m, lmax, Nk, spn_i, nspin, spinor, Nspinor; - int l_start, mexclude, ppl, *IP_displ; - double g_nk, kptwt, alpha_r, alpha_i, SJ[6], temp2_s[6], scaled_gamma_Jl = 0; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - - l_start = !strcmpi(option, "SC") ? 0 : 1; - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - double _Complex *beta1_x1, *beta2_x1, *beta3_x1, *beta2_x2, *beta3_x2, *beta3_x3; - beta1_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin; - beta2_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 2; - beta3_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 3; - beta2_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 4; - beta3_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 5; - beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 6; - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (spinor = 0; spinor < Nspinor; spinor++) { - double spinorfac = (spinor == 0) ? 1.0 : -1.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - for(i = 0; i < 6; i++) SJ[i] = 0.0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - for(i = 0; i < 6; i++) temp2_s[i] = 0.0; - ldispl = 0; - for (l = l_start; l <= lmax; l++) { - mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); - ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; - - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += ppl; - continue; - } - for (np = 0; np < ppl; np++) { - for (m = -l; m <= l; m++) { - if (m == mexclude) continue; - if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp2_s[0] += scaled_gamma_Jl * (alpha_r * creal(beta1_x1[count]) - alpha_i * cimag(beta1_x1[count])); - temp2_s[1] += scaled_gamma_Jl * (alpha_r * creal(beta2_x1[count]) - alpha_i * cimag(beta2_x1[count])); - temp2_s[2] += scaled_gamma_Jl * (alpha_r * creal(beta3_x1[count]) - alpha_i * cimag(beta3_x1[count])); - temp2_s[3] += scaled_gamma_Jl * (alpha_r * creal(beta2_x2[count]) - alpha_i * cimag(beta2_x2[count])); - temp2_s[4] += scaled_gamma_Jl * (alpha_r * creal(beta3_x2[count]) - alpha_i * cimag(beta3_x2[count])); - temp2_s[5] += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); - count++; - } - } - ldispl += ppl; - } - for(i = 0; i < 6; i++) - SJ[i] += temp2_s[i] * g_nk; - } - - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - for(i = 0; i < 6; i++) - stress_nl[i] -= kptwt * SJ[i]; - } - } - } - } - } -} - - -////////////////////////////////////////////////////////////////////////////////////////// -/////////////////// Pressure functions ///////////////////////////////////////// -////////////////////////////////////////////////////////////////////////////////////////// - - -/** - * @brief Calculate nonlocal pressure components. - */ -void Calculate_nonlocal_pressure_kpt_spinor(SPARC_OBJ *pSPARC) -{ - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int ncol, DMnd; - int dim, count, count2, kpt, Nk, size_k, spn_i, nspin, size_s, spinor, DMndbyNspinor, Nspinor; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; - Nspinor = pSPARC->Nspinor; - - double _Complex *alpha, *alpha_so1, *alpha_so2, *beta; - double pressure_nloc = 0.0, energy_nl; - - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, sizeof(double _Complex)); - alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, sizeof(double _Complex)); - alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, sizeof(double _Complex)); - assert(alpha != NULL && alpha_so1 != NULL && alpha_so2 != NULL); - - double k1, k2, k3, kpt_vec; -#ifdef DEBUG - if (!rank) printf("Start Calculating nonlocal pressure\n"); -#endif - - // find - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * count; - Compute_Integral_psi_Chi_kpt(pSPARC, beta, spn_i, kpt, "SO2"); - count++; - } - } - - /* find inner product */ - count2 = 1; - for (dim = 0; dim < 3; dim++) { - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - for (spinor = 0; spinor < Nspinor; spinor++) { - // find dPsi in direction dim along lattice vector directions - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k+spinor*DMndbyNspinor, - pSPARC->Yorb_kpt+spinor*DMndbyNspinor, dim, &kpt_vec, pSPARC->dmcomm); - } - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, dim, "SC"); - beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, dim, "SO1"); - beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * nspin * count2 + count); - Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(pSPARC, pSPARC->Yorb_kpt, beta, spn_i, kpt, dim, "SO2"); - count ++; - } - } - count2 ++; - } - - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * nspin * Nspinor * 4, MPI_C_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - /* calculate nonlocal pressure */ - // go over all atoms and find nonlocal pressure - Compute_pressure_nloc_by_integrals(pSPARC, &pressure_nloc, alpha, "SC"); - Compute_pressure_nloc_by_integrals(pSPARC, &pressure_nloc, alpha_so1, "SO1"); - Compute_pressure_nloc_by_integrals(pSPARC, &pressure_nloc, alpha_so2, "SO2"); - pressure_nloc *= pSPARC->occfac; - - energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha, alpha_so1, alpha_so2); - energy_nl *= pSPARC->occfac/pSPARC->dV; - pressure_nloc -= energy_nl; - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } - - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } - - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, &pressure_nloc, 1, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } - - if (!rank) { - pSPARC->pres_nl = pressure_nloc; - } - -#ifdef DEBUG - if (!rank){ - printf("Pressure contribution from nonlocal pseudopotential: = %.15f Ha\n", pSPARC->pres_nl); - } -#endif - - free(alpha); - free(alpha_so1); - free(alpha_so2); -} - - - -/** - * @brief Calculate for spinor stress - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int spn_i, int kpt, int dim2, char *option) -{ - int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; - int spinor, Nspinor, DMndbyNspinor, spinorshift, nproj, ispinor, *IP_displ; - int indx, i_DM, j_DM, k_DM, DMnx, DMny; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - DMnd = pSPARC->Nd_d_dmcomm * pSPARC->Nspinor; - DMndbyNspinor = pSPARC->Nd_d_dmcomm; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - Nspinor = pSPARC->Nspinor; - - double _Complex *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; - double Lx = pSPARC->range_x; - double Ly = pSPARC->range_y; - double Lz = pSPARC->range_z; - double k1, k2, k3, theta, R1, R2, R3, x1_R1, x2_R2, x3_R3, XmRjp; - double _Complex bloch_fac, b, **Chi = NULL; - - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; - if (!strcmpi(option, "SC")) - Chi = pSPARC->nlocProj[ityp].Chi_c; - else if (!strcmpi(option, "SO1")) - Chi = pSPARC->nlocProj[ityp].Chisowt0; - - if (! nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_xi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - assert(dpsi_xi_rc); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (spinor = 0; spinor < Nspinor; spinor++) { - if (!strcmpi(option, "SO2")) - Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; - ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; - - for (n = 0; n < ncol; n++) { - dpsi_ptr = dpsi_xi + n * DMnd + ispinor * DMndbyNspinor; - dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; - - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - i_DM = indx % DMnx; - x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; - x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - XmRjp = (dim2 == 0) ? x1_R1 : ((dim2 == 1) ? x2_R2 :x3_R3); - *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * XmRjp; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - - */ - spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; - cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, - dpsi_xi_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); - } - free(dpsi_xi_rc); - } - } -} - - -/** - * @brief Compute nonlocal pressure with spin-orbit coupling - * - * Note: avail options are "SC", "SO1", "SO2" - */ -void Compute_pressure_nloc_by_integrals(SPARC_OBJ *pSPARC, double *pressure_nloc, double _Complex *alpha, char *option) -{ - int k, n, np, ldispl, ityp, iat, ncol, Ns; - int count, l, m, lmax, Nk, spn_i, nspin, spinor, Nspinor; - int l_start, mexclude, ppl, *IP_displ; - double g_nk, kptwt, alpha_r, alpha_i, temp_p, pJ, scaled_gamma_Jl = 0; - ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - Nspinor = pSPARC->Nspinor; - - l_start = !strcmpi(option, "SC") ? 0 : 1; - IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - - double _Complex *beta1_x1, *beta2_x2, *beta3_x3; - beta1_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin; - beta2_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 2; - beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk*nspin * 3; - - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { - for (spinor = 0; spinor < Nspinor; spinor++) { - double spinorfac = (spinor == 0) ? 1.0 : -1.0; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - lmax = pSPARC->psd[ityp].lmax; - for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - pJ = 0; - for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp_p = 0.0; - ldispl = 0; - for (l = l_start; l <= lmax; l++) { - mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); - ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; - - // skip the local l - if (l == pSPARC->localPsd[ityp]) { - ldispl += ppl; - continue; - } - for (np = 0; np < ppl; np++) { - for (m = -l; m <= l; m++) { - if (m == mexclude) continue; - if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; - - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp_p += scaled_gamma_Jl * (alpha_r * creal(beta1_x1[count]) - alpha_i * cimag(beta1_x1[count])); - temp_p += scaled_gamma_Jl * (alpha_r * creal(beta2_x2[count]) - alpha_i * cimag(beta2_x2[count])); - temp_p += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); - count++; - } - } - ldispl += ppl; - } - pJ += temp_p * g_nk; - } - kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - *pressure_nloc -= 2.0 * kptwt * pJ; - } - } - } - } - } -} \ No newline at end of file diff --git a/src/stress.c b/src/stress.c index e2ffeff0..697b0eea 100644 --- a/src/stress.c +++ b/src/stress.c @@ -37,6 +37,8 @@ #include "spinOrbitCoupling.h" #include "sqProperties.h" #include "cyclix_stress.h" +#include "forces.h" +#include "exchangeCorrelation.h" #ifdef SPARCX_ACCEL #include "accel.h" @@ -428,7 +430,7 @@ void Calculate_XC_stress_nlcc(SPARC_OBJ *pSPARC, double *stress_xc_nlcc) { if (pSPARC->cell_typ != 0) nonCart2Cart_grad(pSPARC, &drhocJ_x_val, &drhocJ_y_val, &drhocJ_z_val); double Vxc_val; - if (pSPARC->Nspin == 1) + if (pSPARC->spin_typ == 0) Vxc_val = Vxc[ishift_DM]; else Vxc_val = 0.5 * (Vxc[ishift_DM] + Vxc[pSPARC->Nd_d+ishift_DM]); @@ -497,41 +499,33 @@ void Calculate_XC_stress(SPARC_OBJ *pSPARC) { if (!rank_comm_world) printf("Start calculating exchange-correlation components of stress ...\n"); #endif - if(strcmpi(pSPARC->XC,"LDA_PW") == 0 || strcmpi(pSPARC->XC,"LDA_PZ") == 0){ - pSPARC->stress_xc[0] = pSPARC->stress_xc[3] = pSPARC->stress_xc[5] = pSPARC->Exc - pSPARC->Exc_corr; - pSPARC->stress_xc[1] = pSPARC->stress_xc[2] = pSPARC->stress_xc[4] = 0.0; - } else if(pSPARC->isgradient){ - pSPARC->stress_xc[0] = pSPARC->stress_xc[3] = pSPARC->stress_xc[5] = pSPARC->Exc - pSPARC->Exc_corr; - pSPARC->stress_xc[1] = pSPARC->stress_xc[2] = pSPARC->stress_xc[4] = 0.0; - int DMnd, i; - DMnd = (2*pSPARC->Nspin - 1) * pSPARC->Nd_d; + pSPARC->stress_xc[0] = pSPARC->stress_xc[3] = pSPARC->stress_xc[5] = pSPARC->Exc - pSPARC->Exc_corr; + pSPARC->stress_xc[1] = pSPARC->stress_xc[2] = pSPARC->stress_xc[4] = 0.0; + + if(pSPARC->isgradient){ + int len_tot, i, DMnd; + DMnd = pSPARC->Nd_d; + len_tot = pSPARC->Nspdentd * DMnd; double *Drho_x, *Drho_y, *Drho_z; double *stress_xc; stress_xc = (double *) calloc(6, sizeof(double)); - Drho_x = (double *)malloc( DMnd * sizeof(double)); - Drho_y = (double *)malloc( DMnd * sizeof(double)); - Drho_z = (double *)malloc( DMnd * sizeof(double)); + Drho_x = (double *)malloc( len_tot * sizeof(double)); + Drho_y = (double *)malloc( len_tot * sizeof(double)); + Drho_z = (double *)malloc( len_tot * sizeof(double)); assert(Drho_x != NULL && Drho_y != NULL && Drho_z != NULL); - double *rho; - if (pSPARC->NLCC_flag) { - rho = (double *)malloc(DMnd * sizeof(double) ); - assert(rho != NULL); - for (i = 0; i < DMnd; i++) - rho[i] = pSPARC->electronDens[i] + pSPARC->electronDens_core[i]; - } else { - rho = pSPARC->electronDens; - } + double *rho = (double *)malloc(len_tot * sizeof(double) ); + add_rho_core(pSPARC, pSPARC->electronDens, rho, pSPARC->Nspdentd); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, pSPARC->Nd_d, pSPARC->DMVertices, (2*pSPARC->Nspin - 1), 0.0, rho, Drho_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, pSPARC->Nspdentd, 0.0, rho, DMnd, Drho_z, DMnd, 2, pSPARC->dmcomm_phi); - if (pSPARC->NLCC_flag) free(rho); + free(rho); if(pSPARC->cell_typ == 0){ - for(i = 0; i < DMnd; i++){ + for(i = 0; i < len_tot; i++){ stress_xc[0] += Drho_x[i] * Drho_x[i] * pSPARC->Dxcdgrho[i]; stress_xc[1] += Drho_x[i] * Drho_y[i] * pSPARC->Dxcdgrho[i]; stress_xc[2] += Drho_x[i] * Drho_z[i] * pSPARC->Dxcdgrho[i]; @@ -545,7 +539,7 @@ void Calculate_XC_stress(SPARC_OBJ *pSPARC) { // do Allreduce/Reduce to find total integral // TODO: check if there's only 1 process, then skip this MPI_Allreduce(MPI_IN_PLACE, stress_xc, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm_phi); } else{ - for(i = 0; i < DMnd; i++){ + for(i = 0; i < len_tot; i++){ nonCart2Cart_grad(pSPARC, Drho_x + i, Drho_y + i, Drho_z + i); stress_xc[0] += Drho_x[i] * Drho_x[i] * pSPARC->Dxcdgrho[i]; stress_xc[1] += Drho_x[i] * Drho_y[i] * pSPARC->Dxcdgrho[i]; @@ -685,9 +679,9 @@ void Calculate_local_stress(SPARC_OBJ *pSPARC) { Dphi_y = (double *)malloc( DMnd * sizeof(double)); Dphi_z = (double *)malloc( DMnd * sizeof(double)); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_x, 0, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_y, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, Dphi_z, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_x, DMnd, 0, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_y, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, pSPARC->elecstPotential, DMnd, Dphi_z, DMnd, 2, pSPARC->dmcomm_phi); for(i = 0; i < DMnd; i++){ nonCart2Cart_grad(pSPARC, Dphi_x + i, Dphi_y + i, Dphi_z + i); @@ -1064,242 +1058,325 @@ void Calculate_local_stress(SPARC_OBJ *pSPARC) { * @brief Calculate nonlocal stress components. */ void Calculate_nonlocal_kinetic_stress(SPARC_OBJ *pSPARC) { - if (pSPARC->isGammaPoint) { - if (pSPARC->SQFlag == 1) { - Calculate_nonlocal_kinetic_stress_SQ(pSPARC); - } else { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_kinetic_stress_linear(pSPARC); - } else - #endif - { - Calculate_nonlocal_kinetic_stress_linear(pSPARC); - } + if (pSPARC->SQFlag == 1) { + Calculate_nonlocal_kinetic_stress_SQ(pSPARC); + } else if (pSPARC->isGammaPoint) { + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_kinetic_stress_linear(pSPARC); + } else + #endif + { + Calculate_nonlocal_kinetic_stress_linear(pSPARC); } } else { - if (pSPARC->Nspinor == 1) { - #ifdef SPARCX_ACCEL - if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) - { - ACCEL_Calculate_nonlocal_kinetic_stress_kpt(pSPARC); - } else - #endif - { - Calculate_nonlocal_kinetic_stress_kpt(pSPARC); - } - } else if (pSPARC->Nspinor == 2) { - Calculate_nonlocal_kinetic_stress_kpt_spinor(pSPARC); + #ifdef SPARCX_ACCEL + if (pSPARC->useACCEL == 1 && pSPARC->cell_typ < 20 && pSPARC->Nd_d_dmcomm == pSPARC->Nd) + { + ACCEL_Calculate_nonlocal_kinetic_stress_kpt(pSPARC); + } else + #endif + { + Calculate_nonlocal_kinetic_stress_kpt(pSPARC); } } } + /** * @brief Calculate nonlocal + kinetic components of stress. */ void Calculate_nonlocal_kinetic_stress_linear(SPARC_OBJ *pSPARC) { - if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, i_DM, j_DM, k_DM, dim, atom_index, count, l, m, lmax, spn_i, nspin, size_s; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + int i, ncol, DMnd, DMndsp; + int dim, dim2, count, size_k, spinor, Nspinor; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; // total number of bands DMnd = pSPARC->Nd_d_dmcomm; - DMnx = pSPARC->Nx_d_dmcomm; - DMny = pSPARC->Ny_d_dmcomm; - size_s = ncol * DMnd; - - double *alpha, *beta, *beta1, *beta2, *beta3, *psi_ptr, *dpsi_ptr, *psi_rc, *dpsi_x1_rc, *dpsi_x2_rc, *dpsi_x3_rc, *psi_rc_ptr, *dpsi_x1_rc_ptr, *dpsi_x2_rc_ptr, *dpsi_x3_rc_ptr, *dpsi_full, R1, R2, R3, x1_R1, x2_R2, x3_R3; - double *SJ, eJ, temp_e, *temp_s, temp2_e, *temp2_s, g_nk, *beta1_x1, *beta1_x2, *beta1_x3, *beta2_x1, *beta2_x2, *beta2_x3, *beta3_x1, *beta3_x2, *beta3_x3, gamma_jl; - double *dpsi_ptr2, dpsi1_dpsi1, dpsi1_dpsi2, dpsi1_dpsi3, dpsi2_dpsi2, dpsi2_dpsi3, dpsi3_dpsi3; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + size_k = DMndsp * ncol; - //double ts, te; - - double energy_nl = 0.0, *stress_k, *stress_nl; - stress_k = (double*) calloc(6, sizeof(double)); - stress_nl = (double*) calloc(9, sizeof(double)); - SJ = (double*) malloc(9 * sizeof(double)); - temp_s = (double*) malloc(9 * sizeof(double)); - temp2_s = (double*) malloc(9 * sizeof(double)); + double *alpha, *beta, *dpsi_full; + double *dpsi_xi, *dpsi_x1, *dpsi_x2, *dpsi_x3, *dpsi_xi_lv; + double energy_nl = 0.0, stress_k[6], stress_nl[6]; - // int len_psi = DMnd * ncol * nspin; - dpsi_full = (double *)malloc( size_s * sizeof(double) ); - if (dpsi_full == NULL) { - printf("\nMemory allocation failed!\n"); - exit(EXIT_FAILURE); - } + for (i = 0; i < 6; i++) stress_nl[i] = stress_k[i] = 0; + + dpsi_full = (double *)malloc( 3 * size_k * sizeof(double) ); // dpsi_x, dpsi_y, dpsi_z in cartesian coordinates + assert(dpsi_full != NULL); - alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 10, sizeof(double)); + alpha = (double *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * 7 * Nspinor, sizeof(double)); + assert(alpha != NULL); #ifdef DEBUG if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); #endif - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - psi_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product */ + + // find gradient of psi + if (pSPARC->cell_typ == 0){ + for (dim = 0; dim < 3; dim++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim + dpsi_xi = dpsi_full + dim * size_k; + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, + pSPARC->Xorb+spinor*DMnd, DMndsp, dpsi_xi+spinor*DMnd, DMndsp, dim, pSPARC->dmcomm); + } + } + } else { + dpsi_xi_lv = (double *)malloc( size_k * sizeof(double) ); // dpsi_x, dpsi_y, dpsi_z along lattice vecotrs + assert(dpsi_xi_lv != NULL); + dpsi_x1 = dpsi_full; + dpsi_x2 = dpsi_full + size_k; + dpsi_x3 = dpsi_full + 2 * size_k; + for (dim = 0; dim < 3; dim++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim along lattice vector directions + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, + pSPARC->Xorb+spinor*DMnd, DMndsp, dpsi_xi_lv+spinor*DMnd, DMndsp, dim, pSPARC->dmcomm); + } + // find dPsi in direction dim in cartesian coordinates + for (i = 0; i < size_k; i++) { + if (dim == 0) { + dpsi_x1[i] = pSPARC->gradT[0]*dpsi_xi_lv[i]; + dpsi_x2[i] = pSPARC->gradT[1]*dpsi_xi_lv[i]; + dpsi_x3[i] = pSPARC->gradT[2]*dpsi_xi_lv[i]; + } else { + dpsi_x1[i] += pSPARC->gradT[0+3*dim]*dpsi_xi_lv[i]; + dpsi_x2[i] += pSPARC->gradT[1+3*dim]*dpsi_xi_lv[i]; + dpsi_x3[i] += pSPARC->gradT[2+3*dim]*dpsi_xi_lv[i]; + } + } + } + free(dpsi_xi_lv); + } + + // find + beta = alpha; + Compute_Integral_psi_Chi(pSPARC, beta, pSPARC->Xorb); + + /* find inner product */ + count = 1; + for (dim = 0; dim < 3; dim++) { + dpsi_xi = dpsi_full + dim * size_k; + for (dim2 = dim; dim2 < 3; dim2++) { + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * count; + Compute_Integral_Chi_StXmRjp_beta_Dpsi(pSPARC, dpsi_xi, beta, dim2); + count ++; + } + } + + // Kinetic stress + Compute_stress_tensor_kinetic(pSPARC, dpsi_full, stress_k); + free(dpsi_full); + + if (pSPARC->npNd > 1) { + // MPI_Allreduce will fail randomly in valgrind test for unknown reason + MPI_Request req0, req3; + MPI_Status sta0, sta3; + MPI_Iallreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * 7, + MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm, &req0); + MPI_Iallreduce(MPI_IN_PLACE, stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm, &req3); + MPI_Wait(&req0, &sta0); + MPI_Wait(&req3, &sta3); + } + + /* calculate nonlocal stress */ + Compute_stress_tensor_nloc_by_integrals(pSPARC, stress_nl, alpha); + + /* calculate nonlocal energy */ + energy_nl = Compute_Nonlocal_Energy_by_integrals(pSPARC, alpha); + free(alpha); + + for(i = 0; i < 6; i++) + stress_nl[i] *= pSPARC->occfac * 2.0; + + energy_nl *= pSPARC->occfac/pSPARC->dV; + + pSPARC->stress_nl[0] = stress_nl[0] - energy_nl; + pSPARC->stress_nl[1] = stress_nl[1]; + pSPARC->stress_nl[2] = stress_nl[2]; + pSPARC->stress_nl[3] = stress_nl[3] - energy_nl; + pSPARC->stress_nl[4] = stress_nl[4]; + pSPARC->stress_nl[5] = stress_nl[5] - energy_nl; + for(i = 0; i < 6; i++) + pSPARC->stress_k[i] = stress_k[i]; + + // sum over all spin + if (pSPARC->npspin > 1) { + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + } + + // sum over all kpoints + if (pSPARC->npkpt > 1) { + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } + + // sum over all bands + if (pSPARC->npband > 1) { + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + } + + if (!rank) { + // Define measure of unit cell + double cell_measure = pSPARC->Jacbdet; + if(pSPARC->BCx == 0) + cell_measure *= pSPARC->range_x; + if(pSPARC->BCy == 0) + cell_measure *= pSPARC->range_y; + if(pSPARC->BCz == 0) + cell_measure *= pSPARC->range_z; + + for(i = 0; i < 6; i++) { + pSPARC->stress_nl[i] /= cell_measure; + pSPARC->stress_k[i] /= cell_measure; + } + + } + +#ifdef DEBUG + if (!rank){ + printf("\nNon-local contribution to stress"); + PrintStress(pSPARC, pSPARC->stress_nl, NULL); + printf("\nKinetic contribution to stress"); + PrintStress(pSPARC, pSPARC->stress_k, NULL); + } +#endif +} + + + +/** + * @brief Calculate for spinor stress + */ +void Compute_Integral_Chi_StXmRjp_beta_Dpsi(SPARC_OBJ *pSPARC, double *dpsi_xi, double *beta, int dim2) +{ + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift; + int indx, i_DM, j_DM, k_DM, DMnx, DMny; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + DMnx = pSPARC->Nx_d_dmcomm; + DMny = pSPARC->Ny_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; + double R1, R2, R3, x1_R1, x2_R2, x3_R3, StXmRjp; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; + R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dpsi_xi_rc = (double *)malloc( ndc * ncol * sizeof(double)); + assert(dpsi_xi_rc); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { for (n = 0; n < ncol; n++) { - psi_ptr = pSPARC->Xorb + spn_i * size_s + n * DMnd; - psi_rc_ptr = psi_rc + n * ndc; + dpsi_ptr = dpsi_xi + n * DMndsp + spinor * DMnd; + dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; + for (i = 0; i < ndc; i++) { - *(psi_rc_ptr + i) = *(psi_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]); + indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; + k_DM = indx / (DMnx * DMny); + j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; + i_DM = indx % DMnx; + x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; + x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; + x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; + StXmRjp = pSPARC->LatUVec[0+dim2] * x1_R1 + pSPARC->LatUVec[3+dim2] * x2_R2 + pSPARC->LatUVec[6+dim2] * x3_R3; + *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * StXmRjp; } } - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, pSPARC->dV, pSPARC->nlocProj[ityp].Chi[iat], ndc, - psi_rc, ndc, 1.0, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiplied dV to get inner-product - free(psi_rc); + spinorshift = pSPARC->IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, + dpsi_xi_rc, ndc, 1.0, beta+spinorshift+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); } + free(dpsi_xi_rc); } - count++; - } + } +} + +/** + * @brief Compute kinetic stress tensor + */ +void Compute_stress_tensor_kinetic(SPARC_OBJ *pSPARC, double *dpsi_full, double *stress_k) +{ + int ncol, DMnd, Ns; + int Nspinor, DMndsp, size_k; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + size_k = DMndsp * ncol; + Ns = pSPARC->Nstates; - /* find inner product */ + double *dpsi_xi, *dpsi_xj, *dpsi_xi_ptr, *dpsi_xj_ptr; + int count, dim, dim2, n, spinor, i; + count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (dim = 0; dim < 3; dim++) { - // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, pSPARC->Yorb, dim, pSPARC->dmcomm); - beta1 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * (3*dim+1) + count); - beta2 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * (3*dim+2) + count); - beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (nspin * (3*dim+3) + count); - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_x1_rc = (double *)malloc( ndc * ncol * sizeof(double)); - dpsi_x2_rc = (double *)malloc( ndc * ncol * sizeof(double)); - dpsi_x3_rc = (double *)malloc( ndc * ncol * sizeof(double)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dpsi_ptr = pSPARC->Yorb + n * DMnd; - dpsi_x1_rc_ptr = dpsi_x1_rc + n * ndc; - dpsi_x2_rc_ptr = dpsi_x2_rc + n * ndc; - dpsi_x3_rc_ptr = dpsi_x3_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - i_DM = indx % DMnx; - x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; - x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - - *(dpsi_x1_rc_ptr + i) = *(dpsi_ptr + indx) * x1_R1; - *(dpsi_x2_rc_ptr + i) = *(dpsi_ptr + indx) * x2_R2; - *(dpsi_x3_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - */ - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - dpsi_x1_rc, ndc, 1.0, beta1+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - dpsi_x2_rc, ndc, 1.0, beta2+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - cblas_dgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, 1.0, pSPARC->nlocProj[ityp].Chi[iat], ndc, - dpsi_x3_rc, ndc, 1.0, beta3+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dpsi_x1_rc); free(dpsi_x2_rc); free(dpsi_x3_rc); - } - } - - // Kinetic stress - if(dim == 0){ - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, dpsi_full, 1, pSPARC->dmcomm); - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_2 - dpsi1_dpsi1 = dpsi1_dpsi2 = dpsi2_dpsi2 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi1_dpsi1 += *(dpsi_ptr + i) * *(dpsi_ptr + i); - dpsi1_dpsi2 += *(dpsi_ptr + i) * *(dpsi_ptr2 + i); - dpsi2_dpsi2 += *(dpsi_ptr2 + i) * *(dpsi_ptr2 + i); - } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; - stress_k[0] += dpsi1_dpsi1 * g_nk; - stress_k[1] += dpsi1_dpsi2 * g_nk; - stress_k[3] += dpsi2_dpsi2 * g_nk; - } - - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, dpsi_full, 2, pSPARC->dmcomm); - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 - dpsi1_dpsi3 = dpsi3_dpsi3 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi1_dpsi3 += *(dpsi_ptr + i) * *(dpsi_ptr2 + i); - dpsi3_dpsi3 += *(dpsi_ptr2 + i) * *(dpsi_ptr2 + i); - } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; - stress_k[2] += dpsi1_dpsi3 * g_nk; - stress_k[5] += dpsi3_dpsi3 * g_nk; - } - } else if(dim == 1){ - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_2 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 - dpsi2_dpsi3 = 0.0; + for (dim = 0; dim < 3; dim++) { + dpsi_xi = dpsi_full + dim * size_k; + for (dim2 = dim; dim2 < 3; dim2++) { + dpsi_xj = dpsi_full + dim2 * size_k; + double temp_k = 0; + for(n = 0; n < ncol; n++){ + for (spinor = 0; spinor < Nspinor; spinor++) { + double dpsii_dpsij = 0; + dpsi_xi_ptr = dpsi_xi + n * DMndsp + spinor * DMnd; // dpsi_xi + dpsi_xj_ptr = dpsi_xj + n * DMndsp + spinor * DMnd; // dpsi_xj + for(i = 0; i < DMnd; i++){ - dpsi2_dpsi3 += *(dpsi_ptr + i) * *(dpsi_ptr2 + i); + dpsii_dpsij += *(dpsi_xi_ptr + i) * *(dpsi_xj_ptr + i); } - stress_k[4] += dpsi2_dpsi3 * pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + double g_nk = occ[n + pSPARC->band_start_indx]; + temp_k += dpsii_dpsij * g_nk; } } - } - count++; + stress_k[count] -= pSPARC->occfac * temp_k; + count ++; + } } - - stress_k[0] *= -(2.0/pSPARC->Nspin); - stress_k[1] *= -(2.0/pSPARC->Nspin); - stress_k[2] *= -(2.0/pSPARC->Nspin); - stress_k[3] *= -(2.0/pSPARC->Nspin); - stress_k[4] *= -(2.0/pSPARC->Nspin); - stress_k[5] *= -(2.0/pSPARC->Nspin); - - free(dpsi_full); +} - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * nspin * 10, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - } - /* calculate nonlocal stress */ - // go over all atoms and find nonlocal stress - beta1_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin; - beta1_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 2; - beta1_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 3; - beta2_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 4; - beta2_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 5; - beta2_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 6; - beta3_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 7; - beta3_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 8; - beta3_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*nspin * 9; +/** + * @brief Compute nonlocal Energy with spin-orbit coupling + */ +double Compute_Nonlocal_Energy_by_integrals(SPARC_OBJ *pSPARC, double *alpha) +{ + int n, np, ldispl, ityp, iat, Ns; + int count, l, m, lmax, spinor, Nspinor; + double eJ, temp_e, temp2_e, g_nk, gamma_jl, energy_nl; + Ns = pSPARC->Nstates; + Nspinor = pSPARC->Nspinor_spincomm; + + energy_nl = 0.0; count = 0; - - for(spn_i = 0; spn_i < nspin; spn_i++) { + for (spinor = 0; spinor < Nspinor; spinor++) { for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { lmax = pSPARC->psd[ityp].lmax; for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; for(i = 0; i < 9; i++) SJ[i] = 0.0; + eJ = 0.0; for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Ns + n]; // TODO: for k-points calculation, use occ[n+k*Ns] - temp2_e = 0.0; for(i = 0; i < 9; i++) temp2_s[i] = 0.0; + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; + temp2_e = 0.0; + + // scalar relativistic term ldispl = 0; for (l = 0; l <= lmax; l++) { // skip the local l @@ -1308,114 +1385,287 @@ void Calculate_nonlocal_kinetic_stress_linear(SPARC_OBJ *pSPARC) continue; } for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = 0.0; for(i = 0; i < 9; i++) temp_s[i] = 0.0; + temp_e = 0.0; for (m = -l; m <= l; m++) { temp_e += alpha[count] * alpha[count]; - temp_s[0] += alpha[count] * beta1_x1[count]; temp_s[1] += alpha[count] * beta1_x2[count]; temp_s[2] += alpha[count] * beta1_x3[count]; - temp_s[3] += alpha[count] * beta2_x1[count]; temp_s[4] += alpha[count] * beta2_x2[count]; temp_s[5] += alpha[count] * beta2_x3[count]; - temp_s[6] += alpha[count] * beta3_x1[count]; temp_s[7] += alpha[count] * beta3_x2[count]; temp_s[8] += alpha[count] * beta3_x3[count]; count++; } gamma_jl = pSPARC->psd[ityp].Gamma[ldispl+np]; temp2_e += temp_e * gamma_jl; - for(i = 0; i < 9; i++) - temp2_s[i] += temp_s[i] * gamma_jl; } ldispl += pSPARC->psd[ityp].ppl[l]; - } + } eJ += temp2_e * g_nk; - for(i = 0; i < 9; i++) + } + energy_nl += eJ; + } + } + } + return energy_nl; +} + +/** + * @brief Compute nonlocal stress tensor + */ +void Compute_stress_tensor_nloc_by_integrals(SPARC_OBJ *pSPARC, double *stress_nl, double *alpha) +{ + int i, n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, spinor, Nspinor; + int ppl, *IP_displ; + double g_nk, SJ[6], temp2_s[6], gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nspinor = pSPARC->Nspinor_spincomm; + IP_displ = pSPARC->IP_displ; + + double *beta1_x1, *beta2_x1, *beta3_x1, *beta2_x2, *beta3_x2, *beta3_x3; + beta1_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor; + beta2_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor * 2; + beta3_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor * 3; + beta2_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor * 4; + beta3_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor * 5; + beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor * 6; + + count = 0; + for (spinor = 0; spinor < Nspinor; spinor++) { + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + for(i = 0; i < 6; i++) SJ[i] = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; + + for(i = 0; i < 6; i++) temp2_s[i] = 0.0; + ldispl = 0; + for (l = 0; l <= lmax; l++) { + ppl = pSPARC->psd[ityp].ppl[l]; + // skip the local l + if (l == pSPARC->localPsd[ityp]) { + ldispl += ppl; + continue; + } + for (np = 0; np < ppl; np++) { + for (m = -l; m <= l; m++) { + gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + temp2_s[0] += gamma_Jl * alpha[count] * beta1_x1[count]; + temp2_s[1] += gamma_Jl * alpha[count] * beta2_x1[count]; + temp2_s[2] += gamma_Jl * alpha[count] * beta3_x1[count]; + temp2_s[3] += gamma_Jl * alpha[count] * beta2_x2[count]; + temp2_s[4] += gamma_Jl * alpha[count] * beta3_x2[count]; + temp2_s[5] += gamma_Jl * alpha[count] * beta3_x3[count]; + count++; + } + } + ldispl += ppl; + } + for(i = 0; i < 6; i++) SJ[i] += temp2_s[i] * g_nk; } - - energy_nl -= eJ; - for(i = 0; i < 9; i++) + for(i = 0; i < 6; i++) stress_nl[i] -= SJ[i]; } } - } + } +} + +/** + * @brief Calculate nonlocal + kinetic components of stress. + */ +void Calculate_nonlocal_kinetic_stress_kpt(SPARC_OBJ *pSPARC) +{ + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - for(i = 0; i < 9; i++) - stress_nl[i] *= (2.0/pSPARC->Nspin) * 2.0; + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + int i, ncol, DMnd, DMndsp; + int dim, dim2, count, kpt, Nk, size_k, spinor, Nspinor; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + size_k = DMndsp * ncol; - energy_nl *= (2.0/pSPARC->Nspin)/pSPARC->dV; + double _Complex *alpha, *alpha_so1, *alpha_so2, *beta, *dpsi_full; + alpha = alpha_so1 = alpha_so2 = NULL; + double _Complex *dpsi_xi, *dpsi_x1, *dpsi_x2, *dpsi_x3, *dpsi_xi_lv; + double energy_nl = 0.0, stress_k[6], stress_nl[6]; + for (i = 0; i < 6; i++) stress_nl[i] = stress_k[i] = 0; + + dpsi_full = (double _Complex *)malloc( 3 * size_k * Nk * sizeof(double _Complex) ); // dpsi_x, dpsi_y, dpsi_z in cartesian coordinates + assert(dpsi_full != NULL); - if(pSPARC->cell_typ == 0){ - pSPARC->stress_nl[0] = stress_nl[0] + energy_nl; - pSPARC->stress_nl[1] = stress_nl[1]; - pSPARC->stress_nl[2] = stress_nl[2]; - pSPARC->stress_nl[3] = stress_nl[4] + energy_nl; - pSPARC->stress_nl[4] = stress_nl[5]; - pSPARC->stress_nl[5] = stress_nl[8] + energy_nl; - for(i = 0; i < 6; i++) - pSPARC->stress_k[i] = stress_k[i]; + alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * 7 * Nspinor, sizeof(double _Complex)); + assert(alpha != NULL); + if (pSPARC->SOC_Flag == 1) { + alpha_so1 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 7 * Nspinor, sizeof(double _Complex)); + alpha_so2 = (double _Complex *)calloc( pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * 7 * Nspinor, sizeof(double _Complex)); + assert(alpha_so1 != NULL && alpha_so2 != NULL); + } + + double k1, k2, k3, kpt_vec; +#ifdef DEBUG + if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); +#endif + + // find gradient of psi + if (pSPARC->cell_typ == 0){ + for (dim = 0; dim < 3; dim++) { + // count = 0; + for(kpt = 0; kpt < Nk; kpt++) { + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim + dpsi_xi = dpsi_full + dim * size_k * Nk; + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + dpsi_xi+kpt*size_k+spinor*DMnd, DMndsp, dim, &kpt_vec, pSPARC->dmcomm); + } + } + } } else { - double *c_g, *c_c; - c_g = (double*) malloc(9*sizeof(double)); - c_c = (double*) malloc(9*sizeof(double)); - for(i = 0; i < 3; i++){ - for(j = 0; j < 3; j++){ - c_g[3*i+j] = pSPARC->gradT[3*j+i]; - c_c[3*i+j] = pSPARC->LatUVec[3*j+i]; + dpsi_xi_lv = (double _Complex *)malloc( size_k * sizeof(double _Complex) ); // dpsi_x, dpsi_y, dpsi_z along lattice vecotrs + assert(dpsi_xi_lv != NULL); + dpsi_x1 = dpsi_full; + dpsi_x2 = dpsi_full + size_k * Nk; + dpsi_x3 = dpsi_full + 2 * size_k * Nk; + for (dim = 0; dim < 3; dim++) { + // count = 0; + for(kpt = 0; kpt < Nk; kpt++) { + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; + kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); + for (spinor = 0; spinor < Nspinor; spinor++) { + // find dPsi in direction dim along lattice vector directions + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, + pSPARC->Xorb_kpt+kpt*size_k+spinor*DMnd, DMndsp, + dpsi_xi_lv+spinor*DMnd, DMndsp, dim, &kpt_vec, pSPARC->dmcomm); + } + // find dPsi in direction dim in cartesian coordinates + for (i = 0; i < size_k; i++) { + if (dim == 0) { + dpsi_x1[i + kpt*size_k] = pSPARC->gradT[0]*dpsi_xi_lv[i]; + dpsi_x2[i + kpt*size_k] = pSPARC->gradT[1]*dpsi_xi_lv[i]; + dpsi_x3[i + kpt*size_k] = pSPARC->gradT[2]*dpsi_xi_lv[i]; + } else { + dpsi_x1[i + kpt*size_k] += pSPARC->gradT[0+3*dim]*dpsi_xi_lv[i]; + dpsi_x2[i + kpt*size_k] += pSPARC->gradT[1+3*dim]*dpsi_xi_lv[i]; + dpsi_x3[i + kpt*size_k] += pSPARC->gradT[2+3*dim]*dpsi_xi_lv[i]; + } + } + } + } + free(dpsi_xi_lv); + } + + // find + for(kpt = 0; kpt < Nk; kpt++){ + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * kpt; + Compute_Integral_psi_Chi_kpt(pSPARC, beta, pSPARC->Xorb_kpt+kpt*size_k, kpt, "SO2"); + } + + /* find inner product */ + count = 1; + for (dim = 0; dim < 3; dim++) { + dpsi_xi = dpsi_full + dim * size_k * Nk; + for (dim2 = dim; dim2 < 3; dim2++) { + for(kpt = 0; kpt < Nk; kpt++) { + beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+kpt*size_k, beta, kpt, dim2, "SC"); + if (pSPARC->SOC_Flag == 0) continue; + beta = alpha_so1 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+kpt*size_k, beta, kpt, dim2, "SO1"); + beta = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk * count + kpt); + Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(pSPARC, dpsi_xi+kpt*size_k, beta, kpt, dim2, "SO2"); } + count ++; } - // sigma_ab = sum(i,j) (grad^T(a,i) * LatUVec^T(b,j) * grad_i_psi (x-R)_j) - pSPARC->stress_nl[0] = c_g[0] * (c_c[0] * stress_nl[0] + c_c[1] * stress_nl[1] + c_c[2] * stress_nl[2]) + - c_g[1] * (c_c[0] * stress_nl[3] + c_c[1] * stress_nl[4] + c_c[2] * stress_nl[5]) + - c_g[2] * (c_c[0] * stress_nl[6] + c_c[1] * stress_nl[7] + c_c[2] * stress_nl[8]) + energy_nl; - pSPARC->stress_nl[1] = c_g[0] * (c_c[3] * stress_nl[0] + c_c[4] * stress_nl[1] + c_c[5] * stress_nl[2]) + - c_g[1] * (c_c[3] * stress_nl[3] + c_c[4] * stress_nl[4] + c_c[5] * stress_nl[5]) + - c_g[2] * (c_c[3] * stress_nl[6] + c_c[4] * stress_nl[7] + c_c[5] * stress_nl[8]); - pSPARC->stress_nl[2] = c_g[0] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[1] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[2] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]); - pSPARC->stress_nl[3] = c_g[3] * (c_c[3] * stress_nl[0] + c_c[4] * stress_nl[1] + c_c[5] * stress_nl[2]) + - c_g[4] * (c_c[3] * stress_nl[3] + c_c[4] * stress_nl[4] + c_c[5] * stress_nl[5]) + - c_g[5] * (c_c[3] * stress_nl[6] + c_c[4] * stress_nl[7] + c_c[5] * stress_nl[8]) + energy_nl; - pSPARC->stress_nl[4] = c_g[3] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[4] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[5] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]); - pSPARC->stress_nl[5] = c_g[6] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[7] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[8] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]) + energy_nl; - - pSPARC->stress_k[0] = c_g[0] * (c_g[0] * stress_k[0] + c_g[1] * stress_k[1] + c_g[2] * stress_k[2]) + - c_g[1] * (c_g[0] * stress_k[1] + c_g[1] * stress_k[3] + c_g[2] * stress_k[4]) + - c_g[2] * (c_g[0] * stress_k[2] + c_g[1] * stress_k[4] + c_g[2] * stress_k[5]); - pSPARC->stress_k[1] = c_g[0] * (c_g[3] * stress_k[0] + c_g[4] * stress_k[1] + c_g[5] * stress_k[2]) + - c_g[1] * (c_g[3] * stress_k[1] + c_g[4] * stress_k[3] + c_g[5] * stress_k[4]) + - c_g[2] * (c_g[3] * stress_k[2] + c_g[4] * stress_k[4] + c_g[5] * stress_k[5]); - pSPARC->stress_k[2] = c_g[0] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[1] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[2] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - pSPARC->stress_k[3] = c_g[3] * (c_g[3] * stress_k[0] + c_g[4] * stress_k[1] + c_g[5] * stress_k[2]) + - c_g[4] * (c_g[3] * stress_k[1] + c_g[4] * stress_k[3] + c_g[5] * stress_k[4]) + - c_g[5] * (c_g[3] * stress_k[2] + c_g[4] * stress_k[4] + c_g[5] * stress_k[5]); - pSPARC->stress_k[4] = c_g[3] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[4] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[5] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - pSPARC->stress_k[5] = c_g[6] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[7] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[8] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - - free(c_g); free(c_c); } + + // Kinetic stress + Compute_stress_tensor_kinetic_kpt(pSPARC, dpsi_full, stress_k); + free(dpsi_full); + if (pSPARC->npNd > 1) { + // MPI_Allreduce will fail randomly in valgrind test for unknown reason + MPI_Request req0, req1, req2, req3; + MPI_Status sta0, sta1, sta2, sta3; + MPI_Iallreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * Nspinor * 7, + MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req0); + MPI_Iallreduce(MPI_IN_PLACE, stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm, &req3); + MPI_Wait(&req0, &sta0); + MPI_Wait(&req3, &sta3); + if (pSPARC->SOC_Flag == 1) { + MPI_Iallreduce(MPI_IN_PLACE, alpha_so1, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 7, + MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req1); + MPI_Iallreduce(MPI_IN_PLACE, alpha_so2, pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nk * Nspinor * 7, + MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm, &req2); + MPI_Wait(&req1, &sta1); + MPI_Wait(&req2, &sta2); + } + } + /* calculate nonlocal stress */ + Compute_stress_tensor_nloc_by_integrals_kpt(pSPARC, stress_nl, alpha, "SC"); + if (pSPARC->SOC_Flag == 1) { + Compute_stress_tensor_nloc_by_integrals_kpt(pSPARC, stress_nl, alpha_so1, "SO1"); + Compute_stress_tensor_nloc_by_integrals_kpt(pSPARC, stress_nl, alpha_so2, "SO2"); + } + + /* calculate nonlocal energy */ + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha,"SC"); + free(alpha); + if (pSPARC->SOC_Flag == 1) { + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so1,"SO1"); + energy_nl += Compute_Nonlocal_Energy_by_integrals_kpt(pSPARC, alpha_so2,"SO2"); + free(alpha_so1); + free(alpha_so2); + } + + for(i = 0; i < 6; i++) + stress_nl[i] *= pSPARC->occfac * 2.0; + + energy_nl *= pSPARC->occfac/pSPARC->dV; + + pSPARC->stress_nl[0] = stress_nl[0] - energy_nl; + pSPARC->stress_nl[1] = stress_nl[1]; + pSPARC->stress_nl[2] = stress_nl[2]; + pSPARC->stress_nl[3] = stress_nl[3] - energy_nl; + pSPARC->stress_nl[4] = stress_nl[4]; + pSPARC->stress_nl[5] = stress_nl[5] - energy_nl; + for(i = 0; i < 6; i++) + pSPARC->stress_k[i] = stress_k[i]; + // sum over all spin if (pSPARC->npspin > 1) { MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); } - + + + // sum over all kpoints + if (pSPARC->npkpt > 1) { + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); + } + // sum over all bands - if (pSPARC->npband > 1) { + if (pSPARC->npband > 1) { MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); + MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); } - if (!rank) { // Define measure of unit cell double cell_measure = pSPARC->Jacbdet; @@ -1426,10 +1676,10 @@ void Calculate_nonlocal_kinetic_stress_linear(SPARC_OBJ *pSPARC) if(pSPARC->BCz == 0) cell_measure *= pSPARC->range_z; - for(int i = 0; i < 6; i++) { + for(i = 0; i < 6; i++) { pSPARC->stress_nl[i] /= cell_measure; pSPARC->stress_k[i] /= cell_measure; - } + } } @@ -1441,424 +1691,305 @@ void Calculate_nonlocal_kinetic_stress_linear(SPARC_OBJ *pSPARC) PrintStress(pSPARC, pSPARC->stress_k, NULL); } #endif - - - free(alpha); - free(stress_k); - free(stress_nl); - free(SJ); - free(temp_s); - free(temp2_s); } /** - * @brief Calculate nonlocal + kinetic components of stress. + * @brief Calculate for spinor stress + * + * Note: avail options are "SC", "SO1", "SO2" */ -void Calculate_nonlocal_kinetic_stress_kpt(SPARC_OBJ *pSPARC) +void Compute_Integral_Chi_StXmRjp_beta_Dpsi_kpt(SPARC_OBJ *pSPARC, double _Complex *dpsi_xi, double _Complex *beta, int kpt, int dim2, char *option) { - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int i, j, k, n, np, ldispl, ndc, ityp, iat, ncol, Ns, DMnd, DMnx, DMny, indx, i_DM, j_DM, k_DM, dim, atom_index, count, l, m, lmax, kpt, Nk, size_k, spn_i, nspin, size_s; + int i, n, ndc, ityp, iat, ncol, DMnd, atom_index; + int spinor, Nspinor, DMndsp, spinorshift, nproj, ispinor, *IP_displ; + int indx, i_DM, j_DM, k_DM, DMnx, DMny; ncol = pSPARC->Nband_bandcomm; // number of bands assigned - Ns = pSPARC->Nstates; DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; DMnx = pSPARC->Nx_d_dmcomm; DMny = pSPARC->Ny_d_dmcomm; - - double _Complex *alpha, *beta, *beta1, *beta2, *beta3, *psi_ptr, *dpsi_ptr, *dpsi_ptr2, *psi_rc, *dpsi_x1_rc, *dpsi_x2_rc, *dpsi_x3_rc, *psi_rc_ptr, *dpsi_x1_rc_ptr, *dpsi_x2_rc_ptr, *dpsi_x3_rc_ptr, *dpsi_full; - double _Complex *beta1_x1, *beta1_x2, *beta1_x3, *beta2_x1, *beta2_x2, *beta2_x3, *beta3_x1, *beta3_x2, *beta3_x3; - double *SJ, eJ, *temp_k, temp_e, *temp_s, temp2_e, *temp2_s, g_nk, gamma_jl, kptwt, R1, R2, R3, x1_R1, x2_R2, x3_R3; - double dpsi1_dpsi1, dpsi1_dpsi2, dpsi1_dpsi3, dpsi2_dpsi2, dpsi2_dpsi3, dpsi3_dpsi3; - - double energy_nl = 0.0, *stress_k, *stress_nl; - temp_k = (double*) malloc(6 * sizeof(double)); - stress_k = (double*) calloc(6, sizeof(double)); - stress_nl = (double*) calloc(9, sizeof(double)); - SJ = (double*) malloc(9 * sizeof(double)); - temp_s = (double*) malloc(9 * sizeof(double)); - temp2_s = (double*) malloc(9 * sizeof(double)); - - // dpsi_full = (double _Complex *)malloc( size_s * nspin * sizeof(double _Complex) ); - dpsi_full = (double _Complex *)malloc( size_k * sizeof(double _Complex) ); - if (dpsi_full == NULL) { - printf("\nMemory allocation failed!\n"); - exit(EXIT_FAILURE); - } - - alpha = (double _Complex *)calloc( pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 10, sizeof(double _Complex)); + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + + double _Complex *dpsi_xi_rc, *dpsi_ptr, *dpsi_xi_rc_ptr; double Lx = pSPARC->range_x; double Ly = pSPARC->range_y; double Lz = pSPARC->range_z; - double k1, k2, k3, theta, kpt_vec; - double _Complex bloch_fac, a, b; -#ifdef DEBUG - if (!rank) printf("Start calculating stress contributions from kinetic and nonlocal psp. \n"); -#endif + double k1, k2, k3, theta, R1, R2, R3, x1_R1, x2_R2, x3_R3, StXmRjp; + double _Complex bloch_fac, b, **Chi = NULL; + + k1 = pSPARC->k1_loc[kpt]; + k2 = pSPARC->k2_loc[kpt]; + k3 = pSPARC->k3_loc[kpt]; - count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < Nk; kpt++){ - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - beta = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * count; - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (!pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3 ]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) - sin(theta) * I; - a = bloch_fac * pSPARC->dV; - b = 1.0; - - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - psi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - - /* first find inner product */ - for (n = 0; n < ncol; n++) { - psi_ptr = pSPARC->Xorb_kpt + spn_i * size_s + kpt * size_k + n * DMnd; - psi_rc_ptr = psi_rc + n * ndc; - for (i = 0; i < ndc; i++) { - *(psi_rc_ptr + i) = conj(*(psi_ptr + pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i])); - } + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + nproj = !strcmpi(option, "SC") ? pSPARC->nlocProj[ityp].nproj : pSPARC->nlocProj[ityp].nprojso_ext; + if (!strcmpi(option, "SC")) + Chi = pSPARC->nlocProj[ityp].Chi_c; + else if (!strcmpi(option, "SO1")) + Chi = pSPARC->nlocProj[ityp].Chisowt0; + + if (! nproj) continue; // this is typical for hydrogen + for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { + R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; + R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; + R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; + theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); + bloch_fac = cos(theta) + sin(theta) * I; + b = 1.0; + ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; + dpsi_xi_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); + assert(dpsi_xi_rc); + atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; + for (spinor = 0; spinor < Nspinor; spinor++) { + if (!strcmpi(option, "SO2")) + Chi = (spinor == 0) ? pSPARC->nlocProj[ityp].Chisowtnl : pSPARC->nlocProj[ityp].Chisowtl; + ispinor = !strcmpi(option, "SO2") ? (1 - spinor) : spinor; + + for (n = 0; n < ncol; n++) { + dpsi_ptr = dpsi_xi + n * DMndsp + ispinor * DMnd; + dpsi_xi_rc_ptr = dpsi_xi_rc + n * ndc; + + for (i = 0; i < ndc; i++) { + indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; + k_DM = indx / (DMnx * DMny); + j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; + i_DM = indx % DMnx; + x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; + x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; + x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; + StXmRjp = pSPARC->LatUVec[0+dim2] * x1_R1 + pSPARC->LatUVec[3+dim2] * x2_R2 + pSPARC->LatUVec[6+dim2] * x3_R3; + *(dpsi_xi_rc_ptr + i) = *(dpsi_ptr + indx) * StXmRjp; } - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &a, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - psi_rc, ndc, &b, beta+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); // multiplied dV to get inner-product - free(psi_rc); } + + spinorshift = IP_displ[pSPARC->n_atom] * ncol * spinor; + cblas_zgemm(CblasColMajor, CblasConjTrans, CblasNoTrans, nproj, ncol, ndc, &bloch_fac, Chi[iat], ndc, + dpsi_xi_rc, ndc, &b, beta+spinorshift+IP_displ[atom_index]*ncol, nproj); } - count++; + free(dpsi_xi_rc); } - } + } +} + +/** + * @brief Compute kinetic stress tensor + */ +void Compute_stress_tensor_kinetic_kpt(SPARC_OBJ *pSPARC, double _Complex * dpsi_full, double *stress_k) +{ + int ncol, DMnd, Ns; + int Nspinor, DMndsp, Nk, size_k; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + size_k = DMndsp * ncol; + Nk = pSPARC->Nkpts_kptcomm; + Ns = pSPARC->Nstates; - /* find inner product */ + double _Complex *dpsi_xi, *dpsi_xj, *dpsi_xi_ptr, *dpsi_xj_ptr; + int count, dim, dim2, kpt, n, spinor, i; + count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { - k1 = pSPARC->k1_loc[kpt]; - k2 = pSPARC->k2_loc[kpt]; - k3 = pSPARC->k3_loc[kpt]; - for (dim = 0; dim < 3; dim++) { - // find dPsi in direction dim - kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, dim, &kpt_vec, pSPARC->dmcomm); - beta1 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * (3*dim + 1) + count); - beta2 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * (3*dim + 2) + count); - beta3 = alpha + pSPARC->IP_displ[pSPARC->n_atom] * ncol * (Nk * nspin * (3*dim + 3) + count); - - for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { - if (! pSPARC->nlocProj[ityp].nproj) continue; // this is typical for hydrogen - for (iat = 0; iat < pSPARC->Atom_Influence_nloc[ityp].n_atom; iat++) { - R1 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3]; - R2 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+1]; - R3 = pSPARC->Atom_Influence_nloc[ityp].coords[iat*3+2]; - theta = -k1 * (floor(R1/Lx) * Lx) - k2 * (floor(R2/Ly) * Ly) - k3 * (floor(R3/Lz) * Lz); - bloch_fac = cos(theta) + sin(theta) * I; - b = 1.0; - ndc = pSPARC->Atom_Influence_nloc[ityp].ndc[iat]; - dpsi_x1_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - dpsi_x2_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - dpsi_x3_rc = (double _Complex *)malloc( ndc * ncol * sizeof(double _Complex)); - atom_index = pSPARC->Atom_Influence_nloc[ityp].atom_index[iat]; - for (n = 0; n < ncol; n++) { - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; - dpsi_x1_rc_ptr = dpsi_x1_rc + n * ndc; - dpsi_x2_rc_ptr = dpsi_x2_rc + n * ndc; - dpsi_x3_rc_ptr = dpsi_x3_rc + n * ndc; - for (i = 0; i < ndc; i++) { - indx = pSPARC->Atom_Influence_nloc[ityp].grid_pos[iat][i]; - k_DM = indx / (DMnx * DMny); - j_DM = (indx - k_DM * (DMnx * DMny)) / DMnx; - i_DM = indx % DMnx; - x1_R1 = (i_DM + pSPARC->DMVertices_dmcomm[0]) * pSPARC->delta_x - R1; - x2_R2 = (j_DM + pSPARC->DMVertices_dmcomm[2]) * pSPARC->delta_y - R2; - x3_R3 = (k_DM + pSPARC->DMVertices_dmcomm[4]) * pSPARC->delta_z - R3; - *(dpsi_x1_rc_ptr + i) = *(dpsi_ptr + indx) * x1_R1; - *(dpsi_x2_rc_ptr + i) = *(dpsi_ptr + indx) * x2_R2; - *(dpsi_x3_rc_ptr + i) = *(dpsi_ptr + indx) * x3_R3; - } - } - - /* Note: in principle we need to multiply dV to get inner-product, however, since Psi is normalized - * in the l2-norm instead of L2-norm, each psi value has to be multiplied by 1/sqrt(dV) to - * recover the actual value. Considering this, we only multiply dV in one of the inner product - * and the other dV is canceled by the product of two scaling factors, 1/sqrt(dV) and 1/sqrt(dV). - - */ - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - dpsi_x1_rc, ndc, &b, beta1+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - dpsi_x2_rc, ndc, &b, beta2+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - cblas_zgemm(CblasColMajor, CblasTrans, CblasNoTrans, pSPARC->nlocProj[ityp].nproj, ncol, ndc, &bloch_fac, pSPARC->nlocProj[ityp].Chi_c[iat], ndc, - dpsi_x3_rc, ndc, &b, beta3+pSPARC->IP_displ[atom_index]*ncol, pSPARC->nlocProj[ityp].nproj); - free(dpsi_x1_rc); free(dpsi_x2_rc); free(dpsi_x3_rc); - } - } - // Kinetic stress - if(dim == 0){ - kpt_vec = k2; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, dpsi_full, 1, &kpt_vec, pSPARC->dmcomm); - //ts = MPI_Wtime(); - temp_k[0] = temp_k[1] = temp_k[3] = 0.0; - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; // dpsi_1 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_2 - dpsi1_dpsi1 = dpsi1_dpsi2 = dpsi2_dpsi2 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi1_dpsi1 += creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i)); - dpsi1_dpsi2 += creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i)); - dpsi2_dpsi2 += creal(*(dpsi_ptr2 + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr2 + i)) * cimag(*(dpsi_ptr2 + i)); - } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; - temp_k[0] += dpsi1_dpsi1 * g_nk; - temp_k[1] += dpsi1_dpsi2 * g_nk; - temp_k[3] += dpsi2_dpsi2 * g_nk; - } - stress_k[0] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[0]; - stress_k[1] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[1]; - stress_k[3] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[3]; - - kpt_vec = k3; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, dpsi_full, 2, &kpt_vec, pSPARC->dmcomm); - temp_k[2] = temp_k[5] = 0.0; - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; // dpsi_1 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 - dpsi1_dpsi3 = dpsi3_dpsi3 = 0.0; - for(i = 0; i < DMnd; i++){ - dpsi1_dpsi3 += creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i)); - dpsi3_dpsi3 += creal(*(dpsi_ptr2 + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr2 + i)) * cimag(*(dpsi_ptr2 + i)); - } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; - temp_k[2] += dpsi1_dpsi3 * g_nk; - temp_k[5] += dpsi3_dpsi3 * g_nk; - } - stress_k[2] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[2]; - stress_k[5] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[5]; - } else if(dim == 1){ - temp_k[4] = 0.0; - for(n = 0; n < ncol; n++){ - dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; // dpsi_2 - dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 - dpsi2_dpsi3 = 0.0; + for (dim = 0; dim < 3; dim++) { + dpsi_xi = dpsi_full + dim * size_k * Nk; + for (dim2 = dim; dim2 < 3; dim2++) { + dpsi_xj = dpsi_full + dim2 * size_k * Nk; + for(kpt = 0; kpt < Nk; kpt++) { + double temp_k = 0; + for(n = 0; n < ncol; n++){ + for (spinor = 0; spinor < Nspinor; spinor++) { + double dpsii_dpsij = 0; + dpsi_xi_ptr = dpsi_xi + kpt * size_k + n * DMndsp + spinor * DMnd; // dpsi_xi + dpsi_xj_ptr = dpsi_xj + kpt * size_k + n * DMndsp + spinor * DMnd; // dpsi_xj + for(i = 0; i < DMnd; i++){ - dpsi2_dpsi3 += creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i)); + dpsii_dpsij += creal(*(dpsi_xi_ptr + i)) * creal(*(dpsi_xj_ptr + i)) + cimag(*(dpsi_xi_ptr + i)) * cimag(*(dpsi_xj_ptr + i)); } - temp_k[4] += dpsi2_dpsi3 * pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + double g_nk = occ[n + pSPARC->band_start_indx]; + temp_k += dpsii_dpsij * g_nk; } - stress_k[4] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[4]; } + stress_k[count] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; } - count++; - } + count ++; + } } - - free(dpsi_full); +} - if (pSPARC->npNd > 1) { - MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * nspin * 10, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - MPI_Allreduce(MPI_IN_PLACE, stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - } - /* calculate nonlocal stress */ - // go over all atoms and find nonlocal stress - beta1_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin; - beta1_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 2; - beta1_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 3; - beta2_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 4; - beta2_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 5; - beta2_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 6; - beta3_x1 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 7; - beta3_x2 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 8; - beta3_x3 = alpha + pSPARC->IP_displ[pSPARC->n_atom]*ncol*Nk*nspin * 9; +/** + * @brief Compute nonlocal energy with spin-orbit coupling + * + * Note: avail options are "SC", "SO1", "SO2" + */ +double Compute_Nonlocal_Energy_by_integrals_kpt(SPARC_OBJ *pSPARC, double _Complex *alpha, char *option) +{ + int k, n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, Nk, spinor, Nspinor, shift; + int l_start, mexclude, ppl, *IP_displ; + double energy_nl, eJ, temp_e, temp2_e, g_nk, kptwt, alpha_r, alpha_i, beta_r, beta_i, scaled_gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; + + l_start = !strcmpi(option, "SC") ? 0 : 1; + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; + shift = IP_displ[pSPARC->n_atom] * ncol; + count = 0; - - double alpha_r, alpha_i; - for(spn_i = 0; spn_i < nspin; spn_i++) { - for (k = 0; k < Nk; k++) { + energy_nl = 0.0; + for (k = 0; k < Nk; k++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { lmax = pSPARC->psd[ityp].lmax; for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { - eJ = 0.0; for(i = 0; i < 9; i++) SJ[i] = 0.0; + eJ = 0; for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { - g_nk = pSPARC->occ[spn_i*Nk*Ns+k*Ns+n]; - temp2_e = 0.0; for(i = 0; i < 9; i++) temp2_s[i] = 0.0; + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n]; + + temp2_e = 0.0; ldispl = 0; - for (l = 0; l <= lmax; l++) { + for (l = l_start; l <= lmax; l++) { + mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); + ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; + // skip the local l if (l == pSPARC->localPsd[ityp]) { - ldispl += pSPARC->psd[ityp].ppl[l]; + ldispl += ppl; continue; } - for (np = 0; np < pSPARC->psd[ityp].ppl[l]; np++) { - temp_e = 0.0; for(i = 0; i < 9; i++) temp_s[i] = 0.0; + for (np = 0; np < ppl; np++) { for (m = -l; m <= l; m++) { - alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); - temp_e += pow(alpha_r, 2.0) + pow(alpha_i, 2.0); - temp_s[0] += alpha_r * creal(beta1_x1[count]) - alpha_i * cimag(beta1_x1[count]); - temp_s[1] += alpha_r * creal(beta1_x2[count]) - alpha_i * cimag(beta1_x2[count]); - temp_s[2] += alpha_r * creal(beta1_x3[count]) - alpha_i * cimag(beta1_x3[count]); - temp_s[3] += alpha_r * creal(beta2_x1[count]) - alpha_i * cimag(beta2_x1[count]); - temp_s[4] += alpha_r * creal(beta2_x2[count]) - alpha_i * cimag(beta2_x2[count]); - temp_s[5] += alpha_r * creal(beta2_x3[count]) - alpha_i * cimag(beta2_x3[count]); - temp_s[6] += alpha_r * creal(beta3_x1[count]) - alpha_i * cimag(beta3_x1[count]); - temp_s[7] += alpha_r * creal(beta3_x2[count]) - alpha_i * cimag(beta3_x2[count]); - temp_s[8] += alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count]); + if (m == mexclude) continue; + if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + + if (!strcmpi(option, "SO2")) { + alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); + beta_r = creal(alpha[count+shift]); beta_i = cimag(alpha[count+shift]); + temp_e = 2*(alpha_r * beta_r + alpha_i * beta_i); + } else { + alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); + temp_e = alpha_r*alpha_r + alpha_i*alpha_i; + } + temp2_e += temp_e * scaled_gamma_Jl; count++; } - gamma_jl = pSPARC->psd[ityp].Gamma[ldispl+np]; - temp2_e += temp_e * gamma_jl; - for(i = 0; i < 9; i++) - temp2_s[i] += temp_s[i] * gamma_jl; } - ldispl += pSPARC->psd[ityp].ppl[l]; + ldispl += ppl; } eJ += temp2_e * g_nk; - for(i = 0; i < 9; i++) - SJ[i] += temp2_s[i] * g_nk; } kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; - energy_nl -= kptwt * eJ; - for(i = 0; i < 9; i++) - stress_nl[i] -= kptwt * SJ[i]; + energy_nl += kptwt * eJ; } } - } - } - - for(i = 0; i < 9; i++) - stress_nl[i] *= (2.0/pSPARC->Nspin) * 2.0; - - energy_nl *= (2.0/pSPARC->Nspin)/pSPARC->dV; - - - if(pSPARC->cell_typ == 0){ - pSPARC->stress_nl[0] = stress_nl[0] + energy_nl; - pSPARC->stress_nl[1] = stress_nl[1]; - pSPARC->stress_nl[2] = stress_nl[2]; - pSPARC->stress_nl[3] = stress_nl[4] + energy_nl; - pSPARC->stress_nl[4] = stress_nl[5]; - pSPARC->stress_nl[5] = stress_nl[8] + energy_nl; - for(i = 0; i < 6; i++) - pSPARC->stress_k[i] = stress_k[i]; - } else { - double *c_g, *c_c; - c_g = (double*) malloc(9*sizeof(double)); - c_c = (double*) malloc(9*sizeof(double)); - for(i = 0; i < 3; i++){ - for(j = 0; j < 3; j++){ - c_g[3*i+j] = pSPARC->gradT[3*j+i]; - c_c[3*i+j] = pSPARC->LatUVec[3*j+i]; + if (!strcmpi(option, "SO2")) { + count += shift; + break; } } - pSPARC->stress_nl[0] = c_g[0] * (c_c[0] * stress_nl[0] + c_c[1] * stress_nl[1] + c_c[2] * stress_nl[2]) + - c_g[1] * (c_c[0] * stress_nl[3] + c_c[1] * stress_nl[4] + c_c[2] * stress_nl[5]) + - c_g[2] * (c_c[0] * stress_nl[6] + c_c[1] * stress_nl[7] + c_c[2] * stress_nl[8]) + energy_nl; - pSPARC->stress_nl[1] = c_g[0] * (c_c[3] * stress_nl[0] + c_c[4] * stress_nl[1] + c_c[5] * stress_nl[2]) + - c_g[1] * (c_c[3] * stress_nl[3] + c_c[4] * stress_nl[4] + c_c[5] * stress_nl[5]) + - c_g[2] * (c_c[3] * stress_nl[6] + c_c[4] * stress_nl[7] + c_c[5] * stress_nl[8]); - pSPARC->stress_nl[2] = c_g[0] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[1] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[2] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]); - pSPARC->stress_nl[3] = c_g[3] * (c_c[3] * stress_nl[0] + c_c[4] * stress_nl[1] + c_c[5] * stress_nl[2]) + - c_g[4] * (c_c[3] * stress_nl[3] + c_c[4] * stress_nl[4] + c_c[5] * stress_nl[5]) + - c_g[5] * (c_c[3] * stress_nl[6] + c_c[4] * stress_nl[7] + c_c[5] * stress_nl[8]) + energy_nl; - pSPARC->stress_nl[4] = c_g[3] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[4] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[5] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]); - pSPARC->stress_nl[5] = c_g[6] * (c_c[6] * stress_nl[0] + c_c[7] * stress_nl[1] + c_c[8] * stress_nl[2]) + - c_g[7] * (c_c[6] * stress_nl[3] + c_c[7] * stress_nl[4] + c_c[8] * stress_nl[5]) + - c_g[8] * (c_c[6] * stress_nl[6] + c_c[7] * stress_nl[7] + c_c[8] * stress_nl[8]) + energy_nl; - - pSPARC->stress_k[0] = c_g[0] * (c_g[0] * stress_k[0] + c_g[1] * stress_k[1] + c_g[2] * stress_k[2]) + - c_g[1] * (c_g[0] * stress_k[1] + c_g[1] * stress_k[3] + c_g[2] * stress_k[4]) + - c_g[2] * (c_g[0] * stress_k[2] + c_g[1] * stress_k[4] + c_g[2] * stress_k[5]); - pSPARC->stress_k[1] = c_g[0] * (c_g[3] * stress_k[0] + c_g[4] * stress_k[1] + c_g[5] * stress_k[2]) + - c_g[1] * (c_g[3] * stress_k[1] + c_g[4] * stress_k[3] + c_g[5] * stress_k[4]) + - c_g[2] * (c_g[3] * stress_k[2] + c_g[4] * stress_k[4] + c_g[5] * stress_k[5]); - pSPARC->stress_k[2] = c_g[0] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[1] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[2] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - pSPARC->stress_k[3] = c_g[3] * (c_g[3] * stress_k[0] + c_g[4] * stress_k[1] + c_g[5] * stress_k[2]) + - c_g[4] * (c_g[3] * stress_k[1] + c_g[4] * stress_k[3] + c_g[5] * stress_k[4]) + - c_g[5] * (c_g[3] * stress_k[2] + c_g[4] * stress_k[4] + c_g[5] * stress_k[5]); - pSPARC->stress_k[4] = c_g[3] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[4] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[5] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - pSPARC->stress_k[5] = c_g[6] * (c_g[6] * stress_k[0] + c_g[7] * stress_k[1] + c_g[8] * stress_k[2]) + - c_g[7] * (c_g[6] * stress_k[1] + c_g[7] * stress_k[3] + c_g[8] * stress_k[4]) + - c_g[8] * (c_g[6] * stress_k[2] + c_g[7] * stress_k[4] + c_g[8] * stress_k[5]); - - free(c_g); free(c_c); - } - - // sum over all spin - if (pSPARC->npspin > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->spin_bridge_comm); - } + } + return energy_nl; +} - // sum over all kpoints - if (pSPARC->npkpt > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->kpt_bridge_comm); - } +/** + * @brief Compute nonlocal stress tensor with spin-orbit coupling + * + * Note: avail options are "SC", "SO1", "SO2" + */ +void Compute_stress_tensor_nloc_by_integrals_kpt(SPARC_OBJ *pSPARC, double *stress_nl, double _Complex *alpha, char *option) +{ + int i, k, n, np, ldispl, ityp, iat, ncol, Ns; + int count, l, m, lmax, Nk, spinor, Nspinor; + int l_start, mexclude, ppl, *IP_displ; + double g_nk, kptwt, alpha_r, alpha_i, SJ[6], temp2_s[6], scaled_gamma_Jl = 0; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned + Ns = pSPARC->Nstates; + Nk = pSPARC->Nkpts_kptcomm; + Nspinor = pSPARC->Nspinor_spincomm; - // sum over all bands - if (pSPARC->npband > 1) { - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_nl, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - MPI_Allreduce(MPI_IN_PLACE, pSPARC->stress_k, 6, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); - } + l_start = !strcmpi(option, "SC") ? 0 : 1; + IP_displ = !strcmpi(option, "SC") ? pSPARC->IP_displ : pSPARC->IP_displ_SOC; - if (!rank) { - // Define measure of unit cell - double cell_measure = pSPARC->Jacbdet; - if(pSPARC->BCx == 0) - cell_measure *= pSPARC->range_x; - if(pSPARC->BCy == 0) - cell_measure *= pSPARC->range_y; - if(pSPARC->BCz == 0) - cell_measure *= pSPARC->range_z; + double _Complex *beta1_x1, *beta2_x1, *beta3_x1, *beta2_x2, *beta3_x2, *beta3_x3; + beta1_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk; + beta2_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 2; + beta3_x1 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 3; + beta2_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 4; + beta3_x2 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 5; + beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor*Nk * 6; - for(int i = 0; i < 6; i++) { - pSPARC->stress_nl[i] /= cell_measure; - pSPARC->stress_k[i] /= cell_measure; - } + count = 0; + for (k = 0; k < Nk; k++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + double spinorfac = (spinor == 0) ? 1.0 : -1.0; + for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + lmax = pSPARC->psd[ityp].lmax; + for (iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { + for(i = 0; i < 6; i++) SJ[i] = 0.0; + for (n = pSPARC->band_start_indx; n <= pSPARC->band_end_indx; n++) { + double *occ = pSPARC->occ + k*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n]; - } + for(i = 0; i < 6; i++) temp2_s[i] = 0.0; + ldispl = 0; + for (l = l_start; l <= lmax; l++) { + mexclude = !strcmpi(option, "SC") ? (l+1) : (!strcmpi(option, "SO1") ? 0 : l); + ppl = !strcmpi(option, "SC") ? pSPARC->psd[ityp].ppl[l] : pSPARC->psd[ityp].ppl_soc[l-1]; -#ifdef DEBUG - if (!rank){ - printf("\nNon-local contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_nl, NULL); - printf("\nKinetic contribution to stress"); - PrintStress(pSPARC, pSPARC->stress_k, NULL); + // skip the local l + if (l == pSPARC->localPsd[ityp]) { + ldispl += ppl; + continue; + } + for (np = 0; np < ppl; np++) { + for (m = -l; m <= l; m++) { + if (m == mexclude) continue; + if (!strcmpi(option, "SC")) scaled_gamma_Jl = pSPARC->psd[ityp].Gamma[ldispl+np]; + else if (!strcmpi(option, "SO1")) scaled_gamma_Jl = spinorfac*0.5*m*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + else if (!strcmpi(option, "SO2")) scaled_gamma_Jl = 0.5*sqrt(l*(l+1)-m*(m+1))*pSPARC->psd[ityp].Gamma_soc[ldispl+np]; + + alpha_r = creal(alpha[count]); alpha_i = cimag(alpha[count]); + temp2_s[0] += scaled_gamma_Jl * (alpha_r * creal(beta1_x1[count]) - alpha_i * cimag(beta1_x1[count])); + temp2_s[1] += scaled_gamma_Jl * (alpha_r * creal(beta2_x1[count]) - alpha_i * cimag(beta2_x1[count])); + temp2_s[2] += scaled_gamma_Jl * (alpha_r * creal(beta3_x1[count]) - alpha_i * cimag(beta3_x1[count])); + temp2_s[3] += scaled_gamma_Jl * (alpha_r * creal(beta2_x2[count]) - alpha_i * cimag(beta2_x2[count])); + temp2_s[4] += scaled_gamma_Jl * (alpha_r * creal(beta3_x2[count]) - alpha_i * cimag(beta3_x2[count])); + temp2_s[5] += scaled_gamma_Jl * (alpha_r * creal(beta3_x3[count]) - alpha_i * cimag(beta3_x3[count])); + count++; + } + } + ldispl += ppl; + } + for(i = 0; i < 6; i++) + SJ[i] += temp2_s[i] * g_nk; + } + + kptwt = pSPARC->kptWts_loc[k] / pSPARC->Nkpts; + for(i = 0; i < 6; i++) + stress_nl[i] -= kptwt * SJ[i]; + } + } + } } -#endif - - - free(alpha); - free(temp_k); - free(stress_k); - free(stress_nl); - free(SJ); - free(temp_s); - free(temp2_s); } + /* @ brief: function to print stress tensor */ @@ -1983,3 +2114,6 @@ double convertStressToGPa(double Stress, double cellsizes[3], int BCs[3], char o return StressGPa; } + + + diff --git a/src/tools.c b/src/tools.c index 61752e9b..398ba066 100644 --- a/src/tools.c +++ b/src/tools.c @@ -2041,8 +2041,8 @@ void Calc_dist(SPARC_OBJ *pSPARC, int nxp, int nyp, int nzp, double x0_i_shift, * @param comm MPI communicator. */ void print_vec( - double *x, int *gridsizes, int *DMVertices, - char *fname, MPI_Comm comm + void *x, int *gridsizes, int *DMVertices, + int unit_size, char *fname, MPI_Comm comm ) { if (comm == MPI_COMM_NULL) return; @@ -2056,7 +2056,7 @@ void print_vec( int Nz = gridsizes[2]; int Nd = Nx * Ny * Nz; - double *x_global = NULL; + void *x_global = NULL; if (nproc_comm > 1) { // if there's more than one process, need to collect x first int sdims[3], periods[3], my_coords[3]; @@ -2086,12 +2086,12 @@ void print_vec( rDMVert, comm, sdims, recv_comm, rdims, comm ); if (rank_comm == 0) { - x_global = (double*)malloc(Nd * sizeof(double)); + x_global = malloc(Nd * unit_size); } // collect vector to one process D2D(&d2d_sender, &d2d_recvr, gridsizes, DMVertices, x, rDMVert, - x_global, comm, sdims, recv_comm, rdims, comm); + x_global, comm, sdims, recv_comm, rdims, comm, unit_size); // free D2D targets Free_D2D_Target(&d2d_sender, &d2d_recvr, comm, recv_comm); @@ -2101,7 +2101,7 @@ void print_vec( } if (rank_comm == 0) { - FILE *output_fp = fopen(fname,"w"); + FILE *output_fp = fopen(fname,"a"); if (output_fp == NULL) { printf("\nCannot open file \"%s\"\n",fname); exit(EXIT_FAILURE); @@ -2110,7 +2110,12 @@ void print_vec( for (j = 0; j < Ny; j++) { for (i = 0; i < Nx; i++) { index = k*Nx*Ny + j*Nx + i; - fprintf(output_fp,"%22.15E\n",x_global[index]); + if (unit_size == sizeof(double)) { + fprintf(output_fp,"%22.15E\n",*((double *)x_global+index)); + } else { + fprintf(output_fp,"%22.15E %22.15E\n", creal(*((double _Complex*)x_global+index)), cimag(*((double _Complex*)x_global+index))); + } + } } } @@ -2126,7 +2131,6 @@ void print_vec( } - /** * @brief Read a 3D-vector from file and distributed in comm. * @@ -2136,11 +2140,12 @@ void print_vec( * @param x Local part of the vector (output). * @param gridsizes Array of length 3, total number of nodes in each direction. * @param DMVertices Array of length 6, domain vertices of the local pieces of x. + * @param option the format of data, 0 - a vertical vector, 1 - cube * @param fname The name of the file to which the vector will be read. * @param comm MPI communicator. */ void read_vec( - double *x, int *gridsizes, int *DMVertices, + double *x, int *gridsizes, int *DMVertices, int option, char *fname, MPI_Comm comm ) { @@ -2162,20 +2167,27 @@ void read_vec( } else { x_global = x; } - // read from file - FILE *input_fp = fopen(fname,"r"); - if (input_fp == NULL) { - printf("\nCannot open file \"%s\"\n",fname); + if (option == 0) { + // read from file + FILE *input_fp = fopen(fname,"r"); + if (input_fp == NULL) { + printf("\nCannot open file \"%s\"\n",fname); + exit(EXIT_FAILURE); + } + // read x_global + int i; + double vtemp; + for (i = 0; i < Nd; i++) { + fscanf(input_fp, "%lf", &vtemp); + x_global[i] = vtemp; + } + fclose(input_fp); + } else if (option == 1) { + read_cube(Nx, Ny, Nz, x_global, fname); + } else { + printf("Not implemented yet\n"); exit(EXIT_FAILURE); } - // read x_global - int i; - double vtemp; - for (i = 0; i < Nd; i++) { - fscanf(input_fp, "%lf", &vtemp); - x_global[i] = vtemp; - } - fclose(input_fp); } if (nproc_comm > 1) { // if there's more than one process, need to distribute x @@ -2208,7 +2220,7 @@ void read_vec( // collect vector to one process D2D(&d2d_sender, &d2d_recvr, gridsizes, sDMVert, x_global, - DMVertices, x, send_comm, sdims, comm, rdims, comm); + DMVertices, x, send_comm, sdims, comm, rdims, comm, sizeof(double)); // free D2D targets Free_D2D_Target(&d2d_sender, &d2d_recvr, send_comm, comm); @@ -2223,6 +2235,49 @@ void read_vec( } +void read_cube(int Nx_, int Ny_, int Nz_, double *rho, char *fname) { +#define rho(i,j,k) rho[(i)+(j)*Nx+(k)*Nx*Ny] + + FILE *fp = fopen(fname,"r"); + if (fp == NULL) { + printf("\nCannot open file \"%s\"\n",fname); + exit(EXIT_FAILURE); + } + + // skip head lines + fscanf(fp, "%*[^\n]\n"); + fscanf(fp, "%*[^\n]\n"); + // skip natom + int n_atom; + fscanf(fp, "%d", &n_atom); fscanf(fp, "%*[^\n]\n"); + // read in Nx Ny Nz + int Nx, Ny, Nz; + fscanf(fp, "%d", &Nx); fscanf(fp, "%*[^\n]\n"); + fscanf(fp, "%d", &Ny); fscanf(fp, "%*[^\n]\n"); + fscanf(fp, "%d", &Nz); fscanf(fp, "%*[^\n]\n"); + if (Nx_ != Nx || Ny_ != Ny || Nz_ != Nz) { + printf("ERROR: Vector in this file have different length from the running system.\n"); + exit(EXIT_FAILURE); + } + // skip atoms line + for (int i = 0; i < n_atom; i++) fscanf(fp, "%*[^\n]\n"); + + // read data + for (int i = 0; i < Nx; i++) { + for (int j = 0; j < Ny; j++) { + for (int k = 0; k < Nz; k++) { + fscanf(fp, "%lE", &rho(i,j,k)); + if (k % 6 == 5) fscanf(fp, "%*[^\n]\n"); + } + fscanf(fp, "%*[^\n]\n"); + } + } + + fclose(fp); +#undef rho +} + + /** * @brief Function to check the below-tag format * Note: used in readfiles.c for readion function @@ -2608,3 +2663,225 @@ void restrict_to_subgrid( } } } + + + +/** + * @brief change a = [b c] to a = [b; c] in-place as in Matlab + * b and c have the same size nrow x ncol + * + * @param a (OUT) : Input array + * @param nrow : number of rows of b or c + * @param ncol : number of columns of b or c + * + */ +void Row2Col(void *a, const int nrow, const int ncol, const size_t unit_size) { + int full_bit = nrow*ncol*unit_size; + int col_bit = unit_size * nrow; + + void *a_ = malloc(col_bit*(ncol-1)); + memcpy(a_, a+full_bit, col_bit*(ncol-1)); + + // move first part inplace + for (int i = ncol-1; i > 0; i--) { + memcpy(a+2*i*col_bit, a+i*col_bit, col_bit); + } + + // copy second part + for (int i = 0; i < ncol-1; i++) { + memcpy(a+(2*i+1)*col_bit, a_+i*col_bit, col_bit); + } + + free(a_); +} + +/** + * @brief change a = [b; c] to a = [b c] in-place as in Matlab + * b and c have the same size nrow x ncol + * + * @param a (OUT) : Input array + * @param nrow : number of rows of b or c + * @param ncol : number of columns of b or c + * + */ +void Col2Row(void *a, const int nrow, const int ncol, const size_t unit_size) { + int full_bit = nrow*ncol*unit_size; + int col_bit = unit_size * nrow; + + void *a_ = malloc(col_bit*(ncol-1)); + memcpy(a_, a+full_bit, col_bit*(ncol-1)); + + // move first part inplace + for (int i = 1; i < ncol; i++) { + int quo = i/2; + int rem = i%2; + memcpy(a + quo*col_bit + rem*full_bit, a+i*col_bit, col_bit); + } + + // copy second part + for (int i = 0; i < ncol-1; i++) { + int quo = (i+ncol)/2; + int rem = (i+ncol)%2; + memcpy(a + quo*col_bit + rem*full_bit, a_+i*col_bit, col_bit); + } + + free(a_); +} + +/** + * @brief Printing matrix + */ +void print_matrix(double *A, int nrow, int ncol, char ACC) +{ + assert(ACC == 'H' || ACC == 'L'); + printf("\n"); + for (int i = 0; i < nrow; i++) { + for (int j = 0; j < ncol; j++) { + if (ACC == 'H') + printf("%10.6f ", A[i+j*nrow]); + else + printf("%7.3f ", A[i+j*nrow]); + } + printf("\n"); + } +} + +/** @ brief Copy column-major matrix block + * + * @param unit_size Size of data element in bytes (double == 8, double _Complex == 16) + * @param src_ Pointer to the top-left element of the source matrix + * @param lds Leading dimension of the source matrix + * @param nrow Number of rows to copy + * @param ncol Number of columns to copy + * @param dst_ Pointer to the top-left element of the destination matrix + * @param ldd Leading dimension of the destination matrix + */ +void copy_mat_blk( + const size_t unit_size, const void *src_, const int lds, + const int nrow, const int ncol, void *dst_, const int ldd +) +{ + if (unit_size == 8) + { + size_t col_msize = sizeof(double) * nrow; + double *src = (double*) src_; + double *dst = (double*) dst_; + for (int icol = 0; icol < ncol; icol++) + memcpy(dst + icol * ldd, src + icol * lds, col_msize); + } + if (unit_size == 16) + { + size_t col_msize = sizeof(double _Complex) * nrow; + double _Complex *src = (double _Complex*) src_; + double _Complex *dst = (double _Complex*) dst_; + for (int icol = 0; icol < ncol; icol++) + memcpy(dst + icol * ldd, src + icol * lds, col_msize); + } +} + + + +/** + * @brief Reshape into block separation from Cartesian order of a vector in domain parallelization + * + * The block separation of a vector means that the vector is in the order + * [core0, core1, core2,...], corei is the part in i-th core of domain communicator + * Cartesian order means that the vector is in the order (x,y,z) + */ +void cart_to_block_dp(void *vec_cart, int ncol, int **DMVertices, int size_comm, + int Nx, int Ny, int Nd, void *vec_bdp, int unit_size) +{ + assert(unit_size == 8 || unit_size == 16); + if (ncol == 0) return; + int i, j, k, l, t, p, *coord; + /********************************************************************/ + p = 0; + for (t = 0; t < size_comm; t++){ + coord = DMVertices[t]; + for (l = 0; l < ncol; l++) { + for (k = coord[4]; k < coord[4] + coord[5]; k++) + for (j = coord[2]; j < coord[2] + coord[3]; j++) + for (i = coord[0]; i < coord[0] + coord[1]; i++) { + int indx = i + j*Nx+ k*Nx*Ny + l*Nd; + if (unit_size == 8) { + *((double *)vec_bdp+p++) = *((double *)vec_cart+indx); + } else { + *((double _Complex *)vec_bdp+p++) = *((double _Complex *)vec_cart+indx); + } + } + } + } +} + + +/** + * @brief Reshape into Cartesian order from the block separation of a vector in domain parallelization + * + * The block separation of a vector means that the vector is in the order + * [core0, core1, core2,...], corei is the part in i-th core of domain communicator + * Cartesian order means that the vector is in the order (x,y,z) + */ +void block_dp_to_cart(void *vec_bdp, int ncol, int **DMVertices, int *displs, int size_comm, + int Nx, int Ny, int Nd, void *vec_cart, int unit_size) +{ + if (ncol == 0) return; + int ii, i, j, k, l, t, p, q, *coord, start, seg; + /********************************************************************/ + for (t = 0; t < size_comm; t++) { + coord = DMVertices[t]; + seg = coord[1] * coord[3] * coord[5]; + start = displs[t]; + for (ii = start; ii < start + seg; ii++) { + p = ii - start; // relative coordinates + q = p % coord[1]; // relative x + i = coord[0] + q; + p -= q; p /= coord[1]; + q = p % coord[3]; // relative y + j = coord[2] + q; + p -= q; p /= coord[3]; // p is relative z + k = coord[4] + p; + for (l = 0; l < ncol; l++) { + int indx = i + j*Nx+ k*Nx*Ny + l*Nd; + int indx2 = ii + l*seg; + if (unit_size == 8) { + *((double *)vec_cart+indx) = *((double *)vec_bdp+indx2); + } else { + *((double _Complex *)vec_cart+indx) = *((double _Complex *)vec_bdp+indx2); + } + } + } + } +} + + +/** + * @brief Transfer vectors from dmcomm to kptcomm_topo + */ +void Transfer_dmcomm_to_kptcomm_topo(SPARC_OBJ *pSPARC, int Nspinor, int ncols, void *vec_dmcomm, void *vec_kptcomm_topo, int unit_size) { + int gridsizes[3], sdims[3], rdims[3]; + + gridsizes[0] = pSPARC->Nx; gridsizes[1] = pSPARC->Ny; gridsizes[2] = pSPARC->Nz; + sdims[0] = pSPARC->npNdx; + sdims[1] = pSPARC->npNdy; + sdims[2] = pSPARC->npNdz; + rdims[0] = pSPARC->npNdx_kptcomm; + rdims[1] = pSPARC->npNdy_kptcomm; + rdims[2] = pSPARC->npNdz_kptcomm; + /********************************************************************/ + + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * Nspinor; + int DMnd_kpt = pSPARC->Nd_d_kptcomm; + int DMndsp_kpt = DMnd_kpt * Nspinor; + // Transferring all bands of vec_dmcomm to kptcomm_topo for Lanczos + for (int i = 0; i < ncols; i++) { + for (int spinor = 0; spinor < Nspinor; spinor++) { + D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, + pSPARC->DMVertices_dmcomm, vec_dmcomm + (i * DMndsp + spinor * DMnd) * unit_size, + pSPARC->DMVertices_kptcomm, vec_kptcomm_topo + (i * DMndsp_kpt + spinor * DMnd_kpt) * unit_size, + pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, sdims, + pSPARC->kptcomm_topo, rdims, + pSPARC->kptcomm, unit_size); + } + } +} \ No newline at end of file diff --git a/src/xc/exx/exactExchange.c b/src/xc/exx/exactExchange.c index fba0fa6d..15e0e8ff 100644 --- a/src/xc/exx/exactExchange.c +++ b/src/xc/exx/exactExchange.c @@ -59,11 +59,9 @@ * @brief Outer loop of SCF using Vexx (exact exchange potential) */ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { - int i, rank, DMnd, blacs_size, kpt_size, spn_i; + int i, rank, blacs_size, kpt_size; double t1, t2, ACE_time = 0.0; FILE *output_fp; - - DMnd = pSPARC->Nd_d_dmcomm; MPI_Comm_rank(MPI_COMM_WORLD, &rank); /************************ Exact exchange potential parameters ************************/ @@ -92,19 +90,8 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { // calculate Veff_loc_dmcomm_phi = phi + Vxc in "phi-domain" Calculate_Veff_loc_dmcomm_phi(pSPARC); - double veff_mean; - veff_mean = 0.0; - // for potential mixing with PBC, calculate mean(veff) - if (pSPARC->MixingVariable == 1) { // potential mixing - if (pSPARC->BC == 2 || pSPARC->BC == 0) { - VectorSum(pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspin*pSPARC->Nd_d, &veff_mean, pSPARC->dmcomm_phi); - veff_mean /= ((double) (pSPARC->Nd * pSPARC->Nspin)); - } - } - pSPARC->veff_mean = veff_mean; - // initialize mixing_hist_xk (and mixing_hist_xkm1) - Update_mixing_hist_xk(pSPARC, veff_mean); + Update_mixing_hist_xk(pSPARC); // transfer Veff_loc from "phi-domain" to "psi-domain" t1 = MPI_Wtime(); @@ -126,10 +113,6 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { #endif if (count_xx > 0) { - if (pSPARC->MixingVariable == 1 && (pSPARC->BC == 2 || pSPARC->BC == 0)) { // potential mixing, add veff_mean back - VectorShift(pSPARC->Veff_loc_dmcomm_phi, pSPARC->Nspin*pSPARC->Nd_d, pSPARC->veff_mean, pSPARC->dmcomm_phi); - } - // transfer Veff_loc from "phi-domain" to "psi-domain" t1 = MPI_Wtime(); for (i = 0; i < pSPARC->Nspin; i++) @@ -170,24 +153,12 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { t1 = MPI_Wtime(); // create ACE operator if (pSPARC->isGammaPoint == 1) { - allocate_ACE(pSPARC); - int xi_shift = pSPARC->Nstates_occ[0] * DMnd; - int psi_shift = DMnd * pSPARC->Nband_bandcomm; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - ACE_operator(pSPARC, pSPARC->Xorb + spn_i*psi_shift, - pSPARC->occ + spn_i*pSPARC->Nstates, spn_i, pSPARC->Xi + spn_i*xi_shift); - } + allocate_ACE(pSPARC); + ACE_operator(pSPARC, pSPARC->Xorb, pSPARC->occ, pSPARC->Xi); } else { gather_psi_occ_outer_kpt(pSPARC, pSPARC->psi_outer_kpt, pSPARC->occ_outer); - allocate_ACE_kpt(pSPARC); - int xi_shift = DMnd * pSPARC->Nstates_occ[0] * pSPARC->Nkpts_kptcomm; - int psi_shift = DMnd * pSPARC->Nband_bandcomm * pSPARC->Nkpts_kptcomm; - int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; - - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - ACE_operator_kpt(pSPARC, pSPARC->Xorb_kpt + spn_i*psi_shift, - pSPARC->occ_outer + spn_i*occ_outer_shift, spn_i, pSPARC->Xi_kpt + spn_i*xi_shift); - } + allocate_ACE_kpt(pSPARC); + ACE_operator_kpt(pSPARC, pSPARC->Xorb_kpt, pSPARC->occ_outer, pSPARC->Xi_kpt); } t2 = MPI_Wtime(); pSPARC->ACEtime += (t2 - t1); @@ -203,9 +174,9 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { if (pSPARC->ACEFlag == 0) { if (pSPARC->isGammaPoint == 1) { - Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nstates*pSPARC->Nspin_spincomm, pSPARC->psi_outer, pSPARC->psi_outer_kptcomm_topo); + Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates, pSPARC->psi_outer, pSPARC->psi_outer_kptcomm_topo, sizeof(double)); } else { - Transfer_dmcomm_to_kptcomm_topo_complex(pSPARC, pSPARC->Nstates*pSPARC->Nkpts_hf_red*pSPARC->Nspin_spincomm, pSPARC->psi_outer_kpt, pSPARC->psi_outer_kptcomm_topo_kpt); + Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates*pSPARC->Nkpts_hf_red, pSPARC->psi_outer_kpt, pSPARC->psi_outer_kptcomm_topo_kpt, sizeof(double _Complex)); } t2 = MPI_Wtime(); @@ -214,14 +185,10 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { printf("\nTransfering all bands of psi_outer to kptcomm_topo took : %.3f ms\n", (t2-t1)*1e3); #endif } else { - int sum_Nsocc = 0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) - sum_Nsocc += pSPARC->Nstates_occ[spn_i]; - if (pSPARC->isGammaPoint == 1) { - Transfer_dmcomm_to_kptcomm_topo(pSPARC, sum_Nsocc, pSPARC->Xi, pSPARC->Xi_kptcomm_topo); + Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates_occ, pSPARC->Xi, pSPARC->Xi_kptcomm_topo, sizeof(double)); } else { - Transfer_dmcomm_to_kptcomm_topo_complex(pSPARC, sum_Nsocc*pSPARC->Nkpts_kptcomm, pSPARC->Xi_kpt, pSPARC->Xi_kptcomm_topo_kpt); + Transfer_dmcomm_to_kptcomm_topo(pSPARC, pSPARC->Nspinor_spincomm, pSPARC->Nstates_occ*pSPARC->Nkpts_kptcomm, pSPARC->Xi_kpt, pSPARC->Xi_kptcomm_topo_kpt, sizeof(double _Complex)); } t2 = MPI_Wtime(); @@ -310,16 +277,16 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC) { * * This function basically prepares different variables for kptcomm_topo and dmcomm */ -void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, double *Hx, int spin, MPI_Comm comm) { +void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *Hx, int ldhx, int spin, MPI_Comm comm) +{ int rank, Lanczos_flag, dims[3]; - double *psi, *Xi, t1, t2, *occ; + double *Xi, t1, t2, *occ; MPI_Comm_rank(comm, &rank); Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; /********************************************************************/ - int xi_shift = pSPARC->Nstates_occ[0] * DMnd; - int psi_outer_shift = DMnd * pSPARC->Nstates; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; int occ_outer_shift = pSPARC->Nstates; t1 = MPI_Wtime(); @@ -329,13 +296,12 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, } else { dims[0] = pSPARC->npNdx_kptcomm; dims[1] = pSPARC->npNdy_kptcomm; dims[2] = pSPARC->npNdz_kptcomm; } - occ = pSPARC->occ_outer + spin * occ_outer_shift; - psi = (Lanczos_flag == 0) ? pSPARC->psi_outer + spin* psi_outer_shift : pSPARC->psi_outer_kptcomm_topo + spin* psi_outer_shift; - evaluate_exact_exchange_potential(pSPARC, X, ncol, DMnd, dims, occ, psi, Hx, comm); - + occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spin * occ_outer_shift) : pSPARC->occ_outer; + double *psi_outer = (Lanczos_flag == 0) ? pSPARC->psi_outer + spin* DMnd : pSPARC->psi_outer_kptcomm_topo + spin* DMnd; + evaluate_exact_exchange_potential(pSPARC, X, ldx, ncol, DMnd, dims, occ, psi_outer, DMndsp, Hx, ldhx, comm); } else { - Xi = (Lanczos_flag == 0) ? pSPARC->Xi + spin * xi_shift : pSPARC->Xi_kptcomm_topo + spin * xi_shift; - evaluate_exact_exchange_potential_ACE(pSPARC, X, ncol, DMnd, Xi, Hx, spin, comm); + Xi = (Lanczos_flag == 0) ? pSPARC->Xi + spin * DMnd : pSPARC->Xi_kptcomm_topo + spin * DMnd; + evaluate_exact_exchange_potential_ACE(pSPARC, X, ldx, ncol, DMnd, Xi, DMndsp, Hx, ldhx, comm); } t2 = MPI_Wtime(); @@ -355,8 +321,8 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, * @param Hx Result of Hx plus fock operator times X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, int *dims, - double *occ_outer, double *psi_outer, double *Hx, MPI_Comm comm) +void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, int *dims, + double *occ_outer, double *psi_outer, int ldpo, double *Hx, int ldhx, MPI_Comm comm) { int i, j, k, rank, Ns, num_rhs, *rhs_list_i, *rhs_list_j; int size, batch_num_rhs, NL, base, loop; @@ -405,7 +371,7 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, i i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMnd] * X[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_outer[k + j*ldpo] * X[k + i*ldx]; } } @@ -419,7 +385,7 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, i occ = occ_outer[j]; occ_alpha = occ * exx_frac; for (k = 0; k < DMnd; k++) { - Hx[k + i*DMnd] -= occ_alpha * psi_outer[k + j*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * psi_outer[k + j*ldpo] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } } @@ -444,12 +410,12 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, i * @param spin Local spin index * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, - double *X, int ncol, int DMnd, double *Xi, double *Hx, int spin, MPI_Comm comm) +void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx, + int ncol, int DMnd, double *Xi, int ldxi, double *Hx, int ldhx, MPI_Comm comm) { - int rank, size, Ns_occ; - Ns_occ = pSPARC->Nstates_occ[spin]; - double *Xi_times_psi = (double *) calloc(Ns_occ * ncol, sizeof(double)); + int rank, size, Nstates_occ; + Nstates_occ = pSPARC->Nstates_occ; + double *Xi_times_psi = (double *) calloc(Nstates_occ * ncol, sizeof(double)); assert(Xi_times_psi != NULL); MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -458,26 +424,26 @@ void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, // perform matrix multiplication Xi' * X using ScaLAPACK routines if (ncol != 1) { - cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Ns_occ, ncol, DMnd, - 1.0, Xi, DMnd, X, DMnd, 0.0, Xi_times_psi, Ns_occ); + cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nstates_occ, ncol, DMnd, + 1.0, Xi, ldxi, X, ldx, 0.0, Xi_times_psi, Nstates_occ); } else { - cblas_dgemv( CblasColMajor, CblasTrans, DMnd, Ns_occ, 1.0, - Xi, DMnd, X, 1, 0.0, Xi_times_psi, 1); + cblas_dgemv( CblasColMajor, CblasTrans, DMnd, Nstates_occ, 1.0, + Xi, ldxi, X, 1, 0.0, Xi_times_psi, 1); } if (size > 1) { // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Ns_occ*ncol, + MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nstates_occ*ncol, MPI_DOUBLE, MPI_SUM, comm); } // perform matrix multiplication Xi * (Xi'*X) using ScaLAPACK routines if (ncol != 1) { - cblas_dgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, DMnd, ncol, Ns_occ, - -pSPARC->exx_frac, Xi, DMnd, Xi_times_psi, Ns_occ, 1.0, Hx, DMnd); + cblas_dgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, DMnd, ncol, Nstates_occ, + -pSPARC->exx_frac, Xi, ldxi, Xi_times_psi, Nstates_occ, 1.0, Hx, ldhx); } else { - cblas_dgemv( CblasColMajor, CblasNoTrans, DMnd, Ns_occ, -pSPARC->exx_frac, - Xi, DMnd, Xi_times_psi, 1, 1.0, Hx, 1); + cblas_dgemv( CblasColMajor, CblasNoTrans, DMnd, Nstates_occ, -pSPARC->exx_frac, + Xi, ldxi, Xi_times_psi, 1, 1.0, Hx, 1); } free(Xi_times_psi); @@ -490,8 +456,8 @@ void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, */ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, k, grank, rank, size, spn_i; - int Ns, ncol, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base; + int i, j, k, grank, rank, size; + int Ns, ncol, DMnd, DMndsp, dims[3], num_rhs, batch_num_rhs, NL, loop, base; double occ_i, occ_j, *rhs, *Vi, *psi_outer, temp, *occ_outer, *psi; MPI_Comm comm; @@ -500,15 +466,11 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { #endif DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; ncol = pSPARC->Nband_bandcomm; comm = pSPARC->dmcomm; pSPARC->Eexx = 0.0; - - int xi_shift = DMnd * pSPARC->Nstates_occ[0] * pSPARC->Nkpts_kptcomm; - int psi_outer_shift = DMnd * pSPARC->Nstates * pSPARC->Nkpts_hf_red; - int psi_shift = DMnd * pSPARC->Nband_bandcomm * pSPARC->Nkpts_kptcomm; - int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; /********************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &grank); @@ -528,10 +490,10 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { rhs_list_j = (int*) calloc(ncol * Ns, sizeof(int)); assert(rhs_list_i != NULL && rhs_list_j != NULL); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - psi_outer = pSPARC->psi_outer + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb + spn_i * psi_shift; + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + psi_outer = pSPARC->psi_outer + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns) : pSPARC->occ_outer; + psi = pSPARC->Xorb + spinor * DMnd; // Find the number of Poisson's equation required to be solved // Using the occupation threshold 1e-6 @@ -562,8 +524,7 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMnd] * psi[k + i*DMnd]; - // rhs[k + j*DMnd + i*DMnd*Ns] = psi_outer[k + j*DMnd] * pSPARC->Xorb[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMndsp] * psi[k + i*DMndsp]; } } @@ -581,7 +542,6 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { temp = 0.0; for (k = 0; k < DMnd; k++){ temp += rhs[k + (count-base)*DMnd] * Vi[k + (count-base)*DMnd]; - // temp += rhs[k + j*DMnd + i*DMnd*Ns] * Vi[k + j*DMnd + i*DMnd*Ns]; } if (size > 1) MPI_Allreduce(MPI_IN_PLACE, &temp, 1, MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); @@ -598,32 +558,32 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC) { pSPARC->Eexx /= pSPARC->dV; } else { - - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - int Ns_occ = pSPARC->Nstates_occ[spn_i]; - int Nband_bandcomm_M = pSPARC->Nband_bandcomm_M[spn_i]; - if (Nband_bandcomm_M == 0) {continue;}; + int Nstates_occ = pSPARC->Nstates_occ; + int Nband_bandcomm_M = pSPARC->Nband_bandcomm_M; - double *Xi_times_psi = (double *) calloc(Nband_bandcomm_M * Ns_occ, sizeof(double)); + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + if (Nband_bandcomm_M == 0) continue; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + double *Xi_times_psi = (double *) calloc(Nband_bandcomm_M * Nstates_occ, sizeof(double)); assert(Xi_times_psi != NULL); // perform matrix multiplication psi' * X using ScaLAPACK routines - cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nband_bandcomm_M, Ns_occ, DMnd, - 1.0, pSPARC->Xorb + spn_i * psi_shift, DMnd, pSPARC->Xi + spn_i * xi_shift, - DMnd, 0.0, Xi_times_psi, Nband_bandcomm_M); + cblas_dgemm( CblasColMajor, CblasTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + 1.0, pSPARC->Xorb + spinor * DMnd, DMndsp, pSPARC->Xi + spinor * DMnd, + DMndsp, 0.0, Xi_times_psi, Nband_bandcomm_M); if (size > 1) { // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nband_bandcomm_M*Ns_occ, + MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nband_bandcomm_M*Nstates_occ, MPI_DOUBLE, MPI_SUM, comm); } for (i = 0; i < Nband_bandcomm_M; i++) { temp = 0.0; - for (j = 0; j < Ns_occ; j++) { + for (j = 0; j < Nstates_occ; j++) { temp += Xi_times_psi[i+j*Nband_bandcomm_M] * Xi_times_psi[i+j*Nband_bandcomm_M]; } - temp *= pSPARC->occ[i + pSPARC->band_start_indx + Ns*spn_i]; + temp *= occ[i + pSPARC->band_start_indx]; pSPARC->Eexx += temp; } @@ -737,7 +697,7 @@ void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, rhs_loc, recvcounts, rdispls, MPI_DOUBLE, comm); // rhs_full needs rearrangement - rearrange_rhs((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, + block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, Nx, Ny, Nd, (void *) rhs_loc_order, sizeof(double)); free(rhs_loc); @@ -768,7 +728,7 @@ void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, assert(Vi_loc_order != NULL); // Vi_loc needs rearrangement - rearrange_Vi((void *) Vi_loc, ncolp, DMVertices, lsize, + cart_to_block_dp((void *) Vi_loc, ncolp, DMVertices, lsize, Nx, Ny, Nd, (void *) Vi_loc_order, sizeof(double)); MPI_Alltoallv(Vi_loc_order, recvcounts, rdispls, MPI_DOUBLE, @@ -791,117 +751,6 @@ void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, } } - - -/** - * @brief Rearrange Vi after receiving from root comm - * - * Vi was ordered in continuous way and now is ordered in block-separated way - * Note: using unit_size to control whether it's double or double _Complex - */ -void rearrange_Vi(void *Vi_full, int ncol, int **DMVertices, int size_comm, - int Nx, int Ny, int Nd, void *Vi_full_order, int unit_size) { -#define Vi_full_(i,j,k, l) Vi_full_[(i) + (j) * (Nx)+ (k) * (Nx) * (Ny) + (l) * (Nd)] - if (ncol == 0) return; - int i, j, k, l, t, p, *coord; - /********************************************************************/ - if (unit_size == 8) { - double *Vi_full_order_ = (double *) Vi_full_order; - double *Vi_full_ = (double *) Vi_full; - p = 0; - for (t = 0; t < size_comm; t++){ - coord = DMVertices[t]; - for (l = 0; l < ncol; l++) { - for (k = coord[4]; k < coord[4] + coord[5]; k++) - for (j = coord[2]; j < coord[2] + coord[3]; j++) - for (i = coord[0]; i < coord[0] + coord[1]; i++) { - Vi_full_order_[p++] = Vi_full_(i, j, k, l); - } - } - } - } - - if (unit_size == 16) { - double _Complex *Vi_full_order_ = (double _Complex *) Vi_full_order; - double _Complex *Vi_full_ = (double _Complex *) Vi_full; - p = 0; - for (t = 0; t < size_comm; t++){ - coord = DMVertices[t]; - for (l = 0; l < ncol; l++) { - for (k = coord[4]; k < coord[4] + coord[5]; k++) - for (j = coord[2]; j < coord[2] + coord[3]; j++) - for (i = coord[0]; i < coord[0] + coord[1]; i++) { - Vi_full_order_[p++] = Vi_full_(i, j, k, l); - } - } - } - } -#undef Vi_full_ -} - - -/** - * @brief Rearrange rhs after receiving from other comms - * - * Vi was ordered in block-separated way and now is ordered in continuous way - * Note: using unit_size to control whether it's double or double _Complex - */ -void rearrange_rhs(void *rhs_full, int ncol, int **DMVertices, int *displs, int size_comm, - int Nx, int Ny, int Nd, void *rhs_full_order, int unit_size) { -#define rhs_full_order_(i,j,k,l) rhs_full_order_[(i) + (j) * (Nx)+ (k) * (Nx) * (Ny) + (l) * (Nd)] - if (ncol == 0) return; - int ii, i, j, k, l, t, p, q, *coord, start, seg; - /********************************************************************/ - - if (unit_size == 8) { - double *rhs_full_order_ = (double *) rhs_full_order; - double *rhs_full_ = (double *) rhs_full; - for (t = 0; t < size_comm; t++) { - coord = DMVertices[t]; - seg = coord[1] * coord[3] * coord[5]; - start = displs[t]; - for (ii = start; ii < start + seg; ii++) { - p = ii - start; // relative coordinates - q = p % coord[1]; // relative x - i = coord[0] + q; - p -= q; p /= coord[1]; - q = p % coord[3]; // relative y - j = coord[2] + q; - p -= q; p /= coord[3]; // p is relative z - k = coord[4] + p; - for (l = 0; l < ncol; l++) { - rhs_full_order_(i, j, k, l) = rhs_full_[ii + l * seg]; - } - } - } - } - - if (unit_size == 16) { - double _Complex *rhs_full_order_ = (double _Complex*) rhs_full_order; - double _Complex *rhs_full_ = (double _Complex*) rhs_full; - for (t = 0; t < size_comm; t++) { - coord = DMVertices[t]; - seg = coord[1] * coord[3] * coord[5]; - start = displs[t]; - for (ii = start; ii < start + seg; ii++) { - p = ii - start; // relative coordinates - q = p % coord[1]; // relative x - i = coord[0] + q; - p -= q; p /= coord[1]; - q = p % coord[3]; // relative y - j = coord[2] + q; - p -= q; p /= coord[3]; // p is relative z - k = coord[4] + p; - for (l = 0; l < ncol; l++) { - rhs_full_order_(i, j, k, l) = rhs_full_[ii + l * seg]; - } - } - } - } -#undef rhs_full_order_ -} - - /** * @brief preprocessing RHS of Poisson's equation depends on the method for Exact Exchange */ @@ -998,12 +847,12 @@ void pois_linearsolver(SPARC_OBJ *pSPARC, double *rhs_loc_order, int ncolp, doub // Create a communicator for each single processor MPI_Cart_create(MPI_COMM_SELF, 3, dims, periods, 0, &self_topo); // 0 is to reorder rank - void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, double *, MPI_Comm) = Lap_vec_mult; // Lap_vec_mult is defined in lapVecRoutines.c + void (*Ax)(const SPARC_OBJ *, const int, const int *, const int, const double, double *, const int, double *, const int, MPI_Comm) = Lap_vec_mult; // Lap_vec_mult is defined in lapVecRoutines.c for (i = 0; i < ncolp*Nd; i++) Vi_loc[i] = 0; // TODO: use better initial guess for (i = 0; i < ncolp; i++) - CG(pSPARC, Ax, Nd, Nd, DMVertices, Vi_loc + i*Nd, + CG(pSPARC, Ax, Nd, DMVertices, Vi_loc + i*Nd, rhs_loc_order + i*Nd, 1e-8, pSPARC->MAXIT_POISSON, self_topo); MPI_Comm_free(&self_topo); @@ -1228,39 +1077,6 @@ void MultipoleExpansion_phi_local(SPARC_OBJ *pSPARC, double *f, double *d_cor, i #undef phi } - - -/** - * @brief Transfer vectors from dmcomm to kptcomm_topo for Lancozs algorithm - * - * Used to transfer psi_outer in case of no-ACE method and transfer - * Xi (of ACE operator) in case of ACE method from dmcomm to kptcomm_topo - */ -void Transfer_dmcomm_to_kptcomm_topo(SPARC_OBJ *pSPARC, int ncols, double *psi_outer, double *psi_outer_kptcomm_topo) { - int i, gridsizes[3], sdims[3], rdims[3]; - - gridsizes[0] = pSPARC->Nx; gridsizes[1] = pSPARC->Ny; gridsizes[2] = pSPARC->Nz; - sdims[0] = pSPARC->npNdx; - sdims[1] = pSPARC->npNdy; - sdims[2] = pSPARC->npNdz; - rdims[0] = pSPARC->npNdx_kptcomm; - rdims[1] = pSPARC->npNdy_kptcomm; - rdims[2] = pSPARC->npNdz_kptcomm; - /********************************************************************/ - - // Transferring all bands of psi_outer to kptcomm_topo for Lanczos - for (i = 0; i < ncols; i++) { - D2D(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, - pSPARC->DMVertices_dmcomm, psi_outer + pSPARC->Nd_d_dmcomm * i, - pSPARC->DMVertices_kptcomm, psi_outer_kptcomm_topo + pSPARC->Nd_d_kptcomm * i, - pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, sdims, - pSPARC->kptcomm_topo, rdims, - pSPARC->kptcomm); - } -} - - - /** * @brief Gather psi_outers in other bandcomms * @@ -1268,43 +1084,36 @@ void Transfer_dmcomm_to_kptcomm_topo(SPARC_OBJ *pSPARC, int ncols, double *psi_o */ void gather_psi_occ_outer(SPARC_OBJ *pSPARC, double *psi_outer, double *occ_outer) { - int i, grank, lrank, lsize, Ns, DMnd, Nband, spn_i; + int i, grank, lrank, lsize, Ns, DMnd, DMndsp, Nband; MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(pSPARC->blacscomm, &lrank); MPI_Comm_size(pSPARC->blacscomm, &lsize); DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; Nband = pSPARC->Nband_bandcomm; Ns = pSPARC->Nstates; - int DMndNband = DMnd * Nband; - int DMndNs = DMnd * Ns; - int Nstotal = Ns * pSPARC->Nspin_spincomm; - int shift = pSPARC->band_start_indx * DMnd; + int NsNsp = Ns * pSPARC->Nspin_spincomm; + int shift = pSPARC->band_start_indx * DMndsp; // Save orbitals and occupations and to construct exact exchange operator - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) - for (i = 0; i < DMndNband; i++) - psi_outer[i + shift + spn_i*DMndNs] = pSPARC->Xorb[i + spn_i*DMndNband]; - for (i = 0; i < Nstotal; i++) + copy_mat_blk(sizeof(double), pSPARC->Xorb, DMndsp, DMndsp, Nband, psi_outer+shift, DMndsp); + gather_blacscomm(pSPARC, DMndsp, Ns, psi_outer); + + for (i = 0; i < NsNsp; i++) occ_outer[i] = pSPARC->occ[i]; - - /********************************************************************/ - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) - gather_blacscomm(pSPARC, Ns, psi_outer + spn_i*DMndNs); - /********************************************************************/ if (pSPARC->flag_kpttopo_dm && pSPARC->ACEFlag == 0) { int rank_kptcomm_topo; - int NsNkNsp = pSPARC->Nstates * pSPARC->Nkpts_sym * pSPARC->Nspin_spincomm; MPI_Comm_rank(pSPARC->kptcomm_topo, &rank_kptcomm_topo); if (pSPARC->flag_kpttopo_dm_type == 1) { if (!rank_kptcomm_topo) - MPI_Bcast(occ_outer, NsNkNsp, MPI_DOUBLE, MPI_ROOT, pSPARC->kpttopo_dmcomm_inter); + MPI_Bcast(occ_outer, NsNsp, MPI_DOUBLE, MPI_ROOT, pSPARC->kpttopo_dmcomm_inter); else - MPI_Bcast(occ_outer, NsNkNsp, MPI_DOUBLE, MPI_PROC_NULL, pSPARC->kpttopo_dmcomm_inter); + MPI_Bcast(occ_outer, NsNsp, MPI_DOUBLE, MPI_PROC_NULL, pSPARC->kpttopo_dmcomm_inter); } else { - MPI_Bcast(occ_outer, NsNkNsp, MPI_DOUBLE, 0, pSPARC->kpttopo_dmcomm_inter); + MPI_Bcast(occ_outer, NsNsp, MPI_DOUBLE, 0, pSPARC->kpttopo_dmcomm_inter); } } } @@ -1314,17 +1123,15 @@ void gather_psi_occ_outer(SPARC_OBJ *pSPARC, double *psi_outer, double *occ_oute /** * @brief Gather orbitals shape vectors across blacscomm */ -void gather_blacscomm(SPARC_OBJ *pSPARC, int Ncol, double *vec) +void gather_blacscomm(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double *vec) { if (pSPARC->blacscomm == MPI_COMM_NULL) return; - int i, grank, lrank, lsize, DMnd; + int i, grank, lrank, lsize; int *recvcounts, *displs, NB; MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(pSPARC->blacscomm, &lrank); - MPI_Comm_size(pSPARC->blacscomm, &lsize); - - DMnd = pSPARC->Nd_d_dmcomm; + MPI_Comm_size(pSPARC->blacscomm, &lsize); if (lsize > 1) { recvcounts = (int*) malloc(sizeof(int)* lsize); @@ -1335,7 +1142,7 @@ void gather_blacscomm(SPARC_OBJ *pSPARC, int Ncol, double *vec) NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; displs[0] = 0; for (i = 0; i < lsize; i++){ - recvcounts[i] = (i < (Ncol / NB) ? NB : (i == (Ncol / NB) ? (Ncol % NB) : 0)) * DMnd; + recvcounts[i] = (i < (Ncol / NB) ? NB : (i == (Ncol / NB) ? (Ncol % NB) : 0)) * Nrow; if (i != (lsize-1)) displs[i+1] = displs[i] + recvcounts[i]; } @@ -1353,39 +1160,36 @@ void gather_blacscomm(SPARC_OBJ *pSPARC, int Ncol, double *vec) * @brief Allocate memory space for ACE operator and check its size for each outer loop */ void allocate_ACE(SPARC_OBJ *pSPARC) { - if (pSPARC->spincomm_index < 0) return; - int i, rank, DMnd, Ns_occ, Ns, spn_i, Ns_occ_temp[2]; - int sum_temp, sum; + int i, rank, DMnd, DMndsp, Nstates_occ, Ns, spn_i; MPI_Comm_rank(MPI_COMM_WORLD, &rank); Ns = pSPARC->Nstates; DMnd = pSPARC->Nd_d_dmcomm; - DMnd *= pSPARC->Nspinor; - sum_temp = sum = 0; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + + Nstates_occ = 0; for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { // construct ACE operator only using occupied states - Ns_occ_temp[spn_i] = 0; + int Nstates_occ_temp = 0; for (i = 0; i < Ns; i++) - if (pSPARC->occ[i + spn_i*Ns] > 1e-6) Ns_occ_temp[spn_i]++; - Ns_occ_temp[spn_i] += pSPARC->EXXACEVal_state; - Ns_occ_temp[spn_i] = min(Ns_occ_temp[spn_i], pSPARC->Nstates); // Ensure Ns_occ is less or equal to Nstates + if (pSPARC->occ[i + spn_i*Ns] > 1e-6) Nstates_occ_temp ++; + pSPARC->Nstates_occ_list[spn_i] = Nstates_occ_temp; + Nstates_occ = max(Nstates_occ, Nstates_occ_temp); } + Nstates_occ += pSPARC->EXXACEVal_state; + Nstates_occ = min(Nstates_occ, pSPARC->Nstates); // Ensure Nstates_occ is less or equal to Nstates - // Note: occupations are only correct in dmcomm. We also need it to be correct in - // kptcomm_topo. Generally, all processes stores Ace opetaor need to be correct. - MPI_Bcast(Ns_occ_temp, 2, MPI_INT, 0, pSPARC->kptcomm); + // Note: occupations are only correct in dmcomm. + MPI_Allreduce(MPI_IN_PLACE, &Nstates_occ, 1, MPI_INT, MPI_MAX, MPI_COMM_WORLD); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sum_temp += Ns_occ_temp[spn_i]; - sum += pSPARC->Nstates_occ[spn_i]; - } + if (pSPARC->spincomm_index < 0) return; // If number of occupied states changed, need to reallocate memory space - if (sum_temp != sum) { - if (sum > 0) { + if (Nstates_occ != pSPARC->Nstates_occ) { + if (pSPARC->Nstates_occ > 0) { #ifdef DEBUG if(!rank) - printf("\nNumber of occupied states + Extra states changed : %d\n", sum_temp); + printf("\nNumber of occupied states + Extra states changed : %d\n", Nstates_occ); #endif free(pSPARC->Xi); free(pSPARC->Xi_kptcomm_topo); @@ -1394,25 +1198,23 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { } else { #ifdef DEBUG if(!rank) - printf("\nStarts to use %d states to create ACE operator.\n", sum_temp); + printf("\nStarts to use %d states to create ACE operator.\n", Nstates_occ); #endif } // Xi, ACE operator - pSPARC->Xi = (double *)malloc(DMnd * sum_temp * sizeof(double)); + pSPARC->Xi = (double *)malloc(DMndsp * Nstates_occ * sizeof(double)); // Storage of ACE operator in kptcomm_topo pSPARC->Xi_kptcomm_topo = - (double *)calloc(pSPARC->Nd_d_kptcomm * sum_temp , sizeof(double)); + (double *)calloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * Nstates_occ , sizeof(double)); assert(pSPARC->Xi != NULL && pSPARC->Xi_kptcomm_topo != NULL); + pSPARC->Nstates_occ = Nstates_occ; } - - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - Ns_occ = pSPARC->Nstates_occ[spn_i] = Ns_occ_temp[spn_i]; - if (Ns_occ < pSPARC->band_start_indx) - pSPARC->Nband_bandcomm_M[spn_i] = 0; - else { - pSPARC->Nband_bandcomm_M[spn_i] = min(pSPARC->Nband_bandcomm, Ns_occ - pSPARC->band_start_indx); - } + + if (Nstates_occ < pSPARC->band_start_indx) + pSPARC->Nband_bandcomm_M = 0; + else { + pSPARC->Nband_bandcomm_M = min(pSPARC->Nband_bandcomm, Nstates_occ - pSPARC->band_start_indx); } #if defined(USE_MKL) || defined(USE_SCALAPACK) @@ -1421,36 +1223,34 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { // get coord of each process in original context Cblacs_gridinfo( pSPARC->ictxt_blacs, &nprow, &npcol, &myrow, &mycol ); int ZERO = 0, mb, nb, llda, info; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - Ns_occ = pSPARC->Nstates_occ[spn_i]; - mb = max(1, Ns_occ); - nb = mb; - // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = mb; - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_M[spn_i], &Ns_occ, &Ns_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - pSPARC->nrows_M[spn_i] = numroc_( &Ns_occ, &mb, &myrow, &ZERO, &nprow); - pSPARC->ncols_M[spn_i] = numroc_( &Ns_occ, &nb, &mycol, &ZERO, &npcol); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_M[spn_i][i] = -1; - pSPARC->nrows_M[spn_i] = pSPARC->ncols_M[spn_i] = 0; - } + + mb = max(1, Nstates_occ); + nb = mb; + // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only + // set up descriptor for storage of orbitals in ictxt_blacs (original) + llda = mb; + if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { + descinit_(pSPARC->desc_M, &Nstates_occ, &Nstates_occ, + &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); + pSPARC->nrows_M = numroc_( &Nstates_occ, &mb, &myrow, &ZERO, &nprow); + pSPARC->ncols_M = numroc_( &Nstates_occ, &nb, &mycol, &ZERO, &npcol); + } else { + for (i = 0; i < 9; i++) + pSPARC->desc_M[i] = -1; + pSPARC->nrows_M = pSPARC->ncols_M = 0; + } - // descriptor for Xi - mb = max(1, DMnd); - nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = max(1, DMnd); - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_Xi[spn_i], &DMnd, &Ns_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_Xi[spn_i][i] = -1; - } + // descriptor for Xi + mb = max(1, DMnd); + nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only + // set up descriptor for storage of orbitals in ictxt_blacs (original) + llda = max(1, DMndsp); + if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { + descinit_(pSPARC->desc_Xi, &DMnd, &Nstates_occ, + &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); + } else { + for (i = 0; i < 9; i++) + pSPARC->desc_Xi[i] = -1; } #endif } @@ -1464,23 +1264,24 @@ void allocate_ACE(SPARC_OBJ *pSPARC) { * Due to the symmetry of ACE operator, only half Poisson's * equations need to be solved. */ -void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, int spn_i, double *Xi) +void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) { - int i, rank, nproc_dmcomm, Nband_M, DMnd, ONE = 1, Ns_occ; - double *M, t1, t2, alpha = 1.0, beta = 0.0, *Xi_, *psi_storage1, *psi_storage2, t_comm; + int i, rank, nproc_dmcomm, Nband_M, DMnd, DMndsp, ONE = 1, Nstates_occ; + double *M, t1, t2, *Xi_, *psi_storage1, *psi_storage2, t_comm; /******************************************************************************/ if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(pSPARC->dmcomm, &nproc_dmcomm); - Nband_M = pSPARC->Nband_bandcomm_M[spn_i]; + Nband_M = pSPARC->Nband_bandcomm_M; DMnd = pSPARC->Nd_d_dmcomm; - Ns_occ = pSPARC->Nstates_occ[spn_i]; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; + Nstates_occ = pSPARC->Nstates_occ; - memset(Xi, 0, sizeof(double) * Ns_occ*DMnd); + memset(Xi, 0, sizeof(double) * Nstates_occ*DMndsp); // if Nband==0 here, Xi_ won't be used anyway - Xi_ = Xi + pSPARC->band_start_indx * DMnd; + Xi_ = Xi + pSPARC->band_start_indx * DMndsp; int nproc_blacscomm = pSPARC->npband; int reps = (nproc_blacscomm == 1) ? 0 : ((nproc_blacscomm - 2) / 2 + 1); // ceil((nproc_blacscomm-1)/2) @@ -1494,31 +1295,43 @@ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, int spn_i, double } t_comm = 0; - for (int rep = 0; rep <= reps; rep++) { - if (rep == 0) { - if (reps > 0) { + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + // in case of hydrogen + if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm-1)] == 0) continue; + + for (int rep = 0; rep <= reps; rep++) { + if (rep == 0) { + if (reps > 0) { + t1 = MPI_Wtime(); + // first gather the orbitals in the rotation way + if (DMnd != DMndsp) { + copy_mat_blk(sizeof(double), psi + spinor*DMnd, DMndsp, DMnd, pSPARC->Nband_bandcomm, psi_storage2, DMnd); + transfer_orbitals_blacscomm(pSPARC, psi_storage2, psi_storage1, rep, reqs, sizeof(double)); + } else { + transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs, sizeof(double)); + } + t2 = MPI_Wtime(); + t_comm += (t2 - t1); + } + // solve poisson's equations + double *occ_ = (pSPARC->spin_typ == 1) ? (occ + spinor*pSPARC->Nstates) : occ; + solve_half_local_poissons_equation_apply2Xi(pSPARC, Nband_M, psi + spinor*DMnd, DMndsp, occ_, Xi_ + spinor*DMnd, DMndsp); + } else { t1 = MPI_Wtime(); - // first gather the orbitals in the rotation way - transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs); + MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + double *sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; + double *recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; + if (rep != reps) { + // first gather the orbitals in the rotation way + transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs, sizeof(double)); + } t2 = MPI_Wtime(); t_comm += (t2 - t1); - } - // solve poisson's equations - solve_half_local_poissons_equation_apply2Xi(pSPARC, Nband_M, psi, occ, Xi_); - } else { - t1 = MPI_Wtime(); - MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); - double *sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; - double *recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; - if (rep != reps) { - // first gather the orbitals in the rotation way - transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs); - } - t2 = MPI_Wtime(); - t_comm += (t2 - t1); - // solve poisson's equations - solve_allpair_poissons_equation_apply2Xi(pSPARC, Nband_M, psi, sendbuff, occ, Xi, rep, Ns_occ); + // solve poisson's equations + double *occ_ = (pSPARC->spin_typ == 1) ? (occ + spinor*pSPARC->Nstates) : occ; + solve_allpair_poissons_equation_apply2Xi(pSPARC, Nband_M, psi + spinor*DMnd, DMndsp, sendbuff, DMnd, occ_, Xi + spinor*DMnd, DMndsp, rep); + } } } @@ -1531,92 +1344,98 @@ void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, int spn_i, double free(psi_storage2); } - // MPI_Allreduce(MPI_IN_PLACE, Xi, DMnd*Ns_occ, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm); // Allreduce is unstable in valgrind test if (nproc_blacscomm > 1) { MPI_Request req; MPI_Status sta; - MPI_Iallreduce(MPI_IN_PLACE, Xi, DMnd*Ns_occ, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm, &req); + MPI_Iallreduce(MPI_IN_PLACE, Xi, DMndsp*Nstates_occ, MPI_DOUBLE, MPI_SUM, pSPARC->blacscomm, &req); MPI_Wait(&req, &sta); } /******************************************************************************/ - int nrows_M = pSPARC->nrows_M[spn_i]; - int ncols_M = pSPARC->ncols_M[spn_i]; - M = (double *) calloc(nrows_M * ncols_M, sizeof(double)); + double alpha = 1.0, beta = 0.0; + int nrows_M = pSPARC->nrows_M; + int ncols_M = pSPARC->ncols_M; + M = (double *) malloc(nrows_M * ncols_M * sizeof(double)); assert(M != NULL); t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - // perform matrix multiplication psi' * W using ScaLAPACK routines - pdgemm_("T", "N", &Ns_occ, &Ns_occ, &DMnd, &alpha, - psi, &ONE, &ONE, pSPARC->desc_Xi[spn_i], Xi_, - &ONE, &ONE, pSPARC->desc_Xi[spn_i], &beta, M, &ONE, &ONE, - pSPARC->desc_M[spn_i]); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - - if (nproc_dmcomm > 1) { - // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, M, nrows_M*ncols_M, - MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); - } - - t2 = MPI_Wtime(); - #ifdef DEBUG - if(!rank && !spn_i) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); - #endif - - // perform Cholesky Factorization on -M - // M = chol(-M), upper triangular matrix - for (i = 0; i < nrows_M*ncols_M; i++) M[i] = -1.0 * M[i]; - t1 = MPI_Wtime(); - int info = 0; - if (nrows_M*ncols_M > 0) { - info = LAPACKE_dpotrf (LAPACK_COL_MAJOR, 'U', Ns_occ, M, Ns_occ); - } - - t2 = MPI_Wtime(); - #ifdef DEBUG - if (!rank && !spn_i) - printf("==Cholesky Factorization: " - "info = %d, computing Cholesky Factorization using LAPACKE_dpotrf: %.3f ms\n", - info, (t2 - t1)*1e3); - #else - (void) info; // suppress unused var warning - #endif + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++ ) { + // in case of hydrogen + if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm)] == 0) continue; + + #if defined(USE_MKL) || defined(USE_SCALAPACK) + // perform matrix multiplication psi' * W using ScaLAPACK routines + pdgemm_("T", "N", &Nstates_occ, &Nstates_occ, &DMnd, &alpha, + psi + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, Xi_ + spinor*DMnd, + &ONE, &ONE, pSPARC->desc_Xi, &beta, M, &ONE, &ONE, + pSPARC->desc_M); + #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) + // add the implementation without SCALAPACK + exit(255); + #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + + if (nproc_dmcomm > 1) { + // sum over all processors in dmcomm + MPI_Allreduce(MPI_IN_PLACE, M, nrows_M*ncols_M, + MPI_DOUBLE, MPI_SUM, pSPARC->dmcomm); + } + + t2 = MPI_Wtime(); + #ifdef DEBUG + if(!rank && !spinor) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); + #endif - // Xi = WM^(-1) - t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - pdtrsm_("R", "U", "N", "N", &DMnd, &Ns_occ, &alpha, - M, &ONE, &ONE, pSPARC->desc_M[spn_i], - Xi_, &ONE, &ONE, pSPARC->desc_Xi[spn_i]); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + // perform Cholesky Factorization on -M + // M = chol(-M), upper triangular matrix + for (i = 0; i < nrows_M*ncols_M; i++) M[i] = -1.0 * M[i]; - t2 = MPI_Wtime(); - #ifdef DEBUG - if (!rank && !spn_i) - printf("==Triangular matrix equation: " - "Solving triangular matrix equation using cblas_dtrsm: %.3f ms\n", (t2 - t1)*1e3); - #endif + t1 = MPI_Wtime(); + int info = 0; + if (nrows_M*ncols_M > 0) { + info = LAPACKE_dpotrf (LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + } + + t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank && !spinor) + printf("==Cholesky Factorization: " + "info = %d, computing Cholesky Factorization using LAPACKE_dpotrf: %.3f ms\n", + info, (t2 - t1)*1e3); + #else + (void) info; // suppress unused var warning + #endif + + // Xi = WM^(-1) + t1 = MPI_Wtime(); + #if defined(USE_MKL) || defined(USE_SCALAPACK) + pdtrsm_("R", "U", "N", "N", &DMnd, &Nstates_occ, &alpha, + M, &ONE, &ONE, pSPARC->desc_M, + Xi_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi); + #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) + // add the implementation without SCALAPACK + exit(255); + #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + + t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank && !spinor) + printf("==Triangular matrix equation: " + "Solving triangular matrix equation using cblas_dtrsm: %.3f ms\n", (t2 - t1)*1e3); + #endif + } free(M); // gather all columns of Xi - gather_blacscomm(pSPARC, Ns_occ, Xi); + gather_blacscomm(pSPARC, DMndsp, Nstates_occ, Xi); } /** * @brief Solve half of poissons equation locally and apply to Xi */ -void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, double *occ, double *Xi) +void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *occ, double *Xi, int ldxi) { int i, j, k, rank, dims[3], Nband, DMnd; int *rhs_list_i, *rhs_list_j, num_rhs, count, loop, batch_num_rhs, NL, base; @@ -1669,7 +1488,7 @@ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, do i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi[k + j*DMnd] * psi[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi[k + j*ldp] * psi[k + i*ldp]; } } @@ -1683,12 +1502,12 @@ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, do occ_j = occ[j + pSPARC->band_start_indx]; for (k = 0; k < DMnd; k++) { - Xi[k + i*DMnd] -= occ_j * psi[k + j*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi[k + i*ldxi] -= occ_j * psi[k + j*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } if (i != j && occ_i > 1e-6) { for (k = 0; k < DMnd; k++) { - Xi[k + j*DMnd] -= occ_i * psi[k + i*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi[k + j*ldxi] -= occ_i * psi[k + i*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } } @@ -1709,8 +1528,9 @@ void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, do /** * @brief transfer orbitals in a cyclic rotation way to save memory */ -void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, double *sendbuff, double *recvbuff, int shift, MPI_Request *reqs) +void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, void *sendbuff, void *recvbuff, int shift, MPI_Request *reqs, int unit_size) { + assert(unit_size == sizeof(double) || unit_size == sizeof(double _Complex)); MPI_Comm blacscomm = pSPARC->blacscomm; if (blacscomm == MPI_COMM_NULL) return; int size, rank; @@ -1727,8 +1547,14 @@ void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, double *sendbuff, double *re int rneighbor = (rank+1)%size; int lneighbor = (rank-1+size)%size; - MPI_Irecv(recvbuff, DMnd*Nband_recv, MPI_DOUBLE, lneighbor, 111, blacscomm, &reqs[1]); - MPI_Isend(sendbuff, DMnd*Nband_send, MPI_DOUBLE, rneighbor, 111, blacscomm, &reqs[0]); + if (unit_size == sizeof(double)) { + MPI_Irecv(recvbuff, DMnd*Nband_recv, MPI_DOUBLE, lneighbor, 111, blacscomm, &reqs[1]); + MPI_Isend(sendbuff, DMnd*Nband_send, MPI_DOUBLE, rneighbor, 111, blacscomm, &reqs[0]); + } else { + MPI_Irecv(recvbuff, DMnd*Nband_recv, MPI_DOUBLE_COMPLEX, lneighbor, 111, blacscomm, &reqs[1]); + MPI_Isend(sendbuff, DMnd*Nband_send, MPI_DOUBLE_COMPLEX, rneighbor, 111, blacscomm, &reqs[0]); + } + } @@ -1736,7 +1562,7 @@ void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, double *sendbuff, double *re * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi( - SPARC_OBJ *pSPARC, int ncol, double *psi, double *psi_storage, double *occ, double *Xi, int shift, int Ns_occ) + SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *psi_storage, int ldps, double *occ, double *Xi, int ldxi, int shift) { MPI_Comm blacscomm = pSPARC->blacscomm; if (blacscomm == MPI_COMM_NULL) return; @@ -1781,7 +1607,7 @@ void solve_allpair_poissons_equation_apply2Xi( occ_j = occ[j + band_start_indx_source]; for (i = 0; i < ncol; i++) { occ_i = occ[i + pSPARC->band_start_indx]; - if (occ_j < 1e-6 && (occ_i < 1e-6 || j + band_start_indx_source >= Ns_occ)) continue; + if (occ_j < 1e-6 && (occ_i < 1e-6 || j + band_start_indx_source >= pSPARC->Nstates_occ)) continue; rhs_list_i[count] = i; rhs_list_j[count] = j; count ++; @@ -1789,8 +1615,8 @@ void solve_allpair_poissons_equation_apply2Xi( } num_rhs = count; - Xi_l = Xi + pSPARC->band_start_indx * DMnd; - Xi_r = Xi + band_start_indx_source * DMnd; + Xi_l = Xi + pSPARC->band_start_indx * ldxi; + Xi_r = Xi + band_start_indx_source * ldxi; #ifdef DEBUG t1 = MPI_Wtime(); @@ -1811,7 +1637,7 @@ void solve_allpair_poissons_equation_apply2Xi( i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp]; } } @@ -1826,13 +1652,13 @@ void solve_allpair_poissons_equation_apply2Xi( if (occ_j > 1e-6) { for (k = 0; k < DMnd; k++) { - Xi_l[k + i*DMnd] -= occ_j * psi_storage[k + j*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_l[k + i*ldxi] -= occ_j * psi_storage[k + j*ldps] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } if (occ_i > 1e-6) { for (k = 0; k < DMnd; k++) { - Xi_r[k + j*DMnd] -= occ_i * psi[k + i*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_r[k + j*ldxi] -= occ_i * psi[k + i*ldp] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } } diff --git a/src/xc/exx/exactExchangeEnergyDensity.c b/src/xc/exx/exactExchangeEnergyDensity.c index d15b26d5..1a5949ff 100644 --- a/src/xc/exx/exactExchangeEnergyDensity.c +++ b/src/xc/exx/exactExchangeEnergyDensity.c @@ -36,8 +36,8 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho) MPI_Comm_rank(MPI_COMM_WORLD, &rank); if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, Nband, DMnd, Ns, spn_i, Nk, kpt, count; - int n, nstart, nend, sg, size_s, size_k, spinDMnd; + int i, Nband, DMnd, Ns, Nk, kpt, count; + int n, size_k, spinDMnd; double *X, *Vexx, g_nk; double _Complex *X_kpt, *Vexx_kpt; MPI_Comm comm; @@ -47,59 +47,58 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho) #endif DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Nband = pSPARC->Nband_bandcomm; + size_k = DMndsp * Nband; Ns = pSPARC->Nstates; Nk = pSPARC->Nkpts_kptcomm; - nstart = pSPARC->band_start_indx; - nend = pSPARC->band_end_indx; spinDMnd = (pSPARC->spin_typ == 0) ? DMnd : 2*DMnd; comm = pSPARC->dmcomm; memset(Exxrho, 0, sizeof(double) * DMnd * (2*pSPARC->Nspin-1)); if (pSPARC->isGammaPoint == 1) { - size_s = DMnd * Nband; - Vexx = (double *) calloc(sizeof(double), DMnd * Nband); + Vexx = (double *) malloc(sizeof(double) * DMnd * Nband); assert(Vexx != NULL); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = pSPARC->spin_start_indx + spn_i; - X = pSPARC->Xorb + spn_i*size_s; + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + int sg = pSPARC->spinor_start_indx + spinor; + X = pSPARC->Xorb + spinor*DMnd; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ+spinor*Ns) : pSPARC->occ; - memset(Vexx, 0, sizeof(double)*size_s); - exact_exchange_potential(pSPARC, X, Nband, DMnd, Vexx, spn_i, comm); + memset(Vexx, 0, sizeof(double)* DMnd * Nband); + exact_exchange_potential(pSPARC, X, DMndsp, Nband, DMnd, Vexx, DMnd, spinor, comm); count = 0; - for (n = nstart; n <= nend; n++) { - g_nk = pSPARC->occ[n+spn_i*Ns]; + for (n = 0; n < Nband; n++) { + g_nk = occ[n+pSPARC->band_start_indx]; for (i = 0; i < DMnd; i++, count++) { // first column spin up, second colum spin down, last column total in case of spin-polarized calculation // only total in case of non-spin-polarized calculation // different from electron density - Exxrho[sg*DMnd + i] += g_nk * X[count] * Vexx[count]; + Exxrho[sg*DMnd + i] += g_nk * X[i+n*DMndsp] * Vexx[count]; } } } free(Vexx); - } else { - size_k = DMnd * Nband; - size_s = size_k * Nk; - Vexx_kpt = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband); + } else { + Vexx_kpt = (double _Complex *) malloc(sizeof(double _Complex) * DMnd * Nband); assert(Vexx_kpt != NULL); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = pSPARC->spin_start_indx + spn_i; - for (kpt = 0; kpt < Nk; kpt++) { - X_kpt = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s; + for (kpt = 0; kpt < Nk; kpt++) { + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + int sg = pSPARC->spin_start_indx + spinor; + X_kpt = pSPARC->Xorb_kpt + kpt*size_k + spinor*DMnd; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ+spinor*Ns*Nk) : pSPARC->occ; memset(Vexx_kpt, 0, sizeof(double _Complex) * DMnd * Nband); - exact_exchange_potential_kpt(pSPARC, X_kpt, Nband, DMnd, Vexx_kpt, spn_i, kpt, comm); + exact_exchange_potential_kpt(pSPARC, X_kpt, DMndsp, Nband, DMnd, Vexx_kpt, DMnd, spinor, kpt, comm); count = 0; - for (n = nstart; n <= nend; n++) { - g_nk = (pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts) * pSPARC->occ[spn_i*Nk*Ns+kpt*Ns+n]; + for (n = 0; n < Nband; n++) { + g_nk = (pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts) * occ[kpt*Ns+n+pSPARC->band_start_indx]; for (i = 0; i < DMnd; i++, count++) { // first column spin up, second colum spin down, last column total in case of spin-polarized calculation // only total in case of non-spin-polarized calculation // different from electron density - Exxrho[sg*DMnd + i] += g_nk * creal(conj(X_kpt[count]) * Vexx_kpt[count]); + Exxrho[sg*DMnd + i] += g_nk * creal(conj(X_kpt[i+n*DMndsp]) * Vexx_kpt[count]); } } } @@ -107,7 +106,6 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho) free(Vexx_kpt); } - // sum over spin comm group if(pSPARC->npspin > 1) { #ifdef DEBUG @@ -157,7 +155,7 @@ void computeExactExchangeEnergyDensity(SPARC_OBJ *pSPARC, double *Exxrho) for (i = 0; i < 2*DMnd; i++) { Exxrho[i] *= vscal; } - // Total Kinetic energy density + // Total exx energy density for (i = 0; i < DMnd; i++) { Exxrho[i+2*DMnd] = Exxrho[i] + Exxrho[i+DMnd]; } diff --git a/src/xc/exx/exactExchangeInitialization.c b/src/xc/exx/exactExchangeInitialization.c index 4fdfa449..c4403a09 100644 --- a/src/xc/exx/exactExchangeInitialization.c +++ b/src/xc/exx/exactExchangeInitialization.c @@ -31,48 +31,46 @@ * @brief Initialization of all variables for exact exchange. */ void init_exx(SPARC_OBJ *pSPARC) { - int rank, DMnd, Nband, len_full_tot, Ns_full_total, blacs_size, kpt_bridge_size; + int rank, DMnd, DMndsp, len_full, len_full_kpt, Ns_full, blacs_size, kpt_bridge_size; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(pSPARC->blacscomm, &blacs_size); MPI_Comm_size(pSPARC->kpt_bridge_comm, &kpt_bridge_size); DMnd = pSPARC->Nd_d_dmcomm; - Nband = pSPARC->Nband_bandcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; find_local_kpthf(pSPARC); // determine local number kpts for HF - Ns_full_total = pSPARC->Nstates * pSPARC->Nkpts_sym * pSPARC->Nspin_spincomm; // total length across all kpts. + Ns_full = pSPARC->Nstates * pSPARC->Nkpts_sym * pSPARC->Nspin_spincomm; // total length across all kpts. if (pSPARC->ACEFlag == 0) { - len_full_tot = DMnd * pSPARC->Nstates * pSPARC->Nkpts_hf_red * pSPARC->Nspin_spincomm; // total length across all kpts. + len_full = DMndsp * pSPARC->Nstates * pSPARC->Nkpts_hf_red; // total length across all kpts. + len_full_kpt = pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * pSPARC->Nstates * pSPARC->Nkpts_hf_red; if (pSPARC->isGammaPoint == 1) { // Storage of psi_outer in dmcomm - pSPARC->psi_outer = (double *)calloc( len_full_tot , sizeof(double) ); + pSPARC->psi_outer = (double *)calloc( len_full , sizeof(double) ); // Storage of psi_outer in kptcomm_topo - pSPARC->psi_outer_kptcomm_topo = - (double *)calloc(pSPARC->Nd_d_kptcomm * pSPARC->Nstates * pSPARC->Nspin_spincomm , sizeof(double)); + pSPARC->psi_outer_kptcomm_topo = (double *)calloc(len_full_kpt, sizeof(double)); assert (pSPARC->psi_outer != NULL && pSPARC->psi_outer_kptcomm_topo != NULL); - - pSPARC->occ_outer = (double *)calloc(Ns_full_total, sizeof(double)); + + pSPARC->occ_outer = (double *)calloc(Ns_full, sizeof(double)); assert(pSPARC->occ_outer != NULL); } else { // Storage of psi_outer_kpt in dmcomm - pSPARC->psi_outer_kpt = (double _Complex *)calloc( len_full_tot , sizeof(double _Complex) ); + pSPARC->psi_outer_kpt = (double _Complex *)calloc( len_full , sizeof(double _Complex) ); // Storage of psi_outer in kptcomm_topo - pSPARC->psi_outer_kptcomm_topo_kpt = - (double _Complex *)calloc(pSPARC->Nd_d_kptcomm * pSPARC->Nstates * pSPARC->Nkpts_hf_red * pSPARC->Nspin_spincomm, sizeof(double _Complex)); + pSPARC->psi_outer_kptcomm_topo_kpt = (double _Complex *)calloc(len_full_kpt, sizeof(double _Complex)); assert (pSPARC->psi_outer_kpt != NULL && pSPARC->psi_outer_kptcomm_topo_kpt != NULL); - pSPARC->occ_outer = (double *)calloc(Ns_full_total, sizeof(double)); + pSPARC->occ_outer = (double *)calloc(Ns_full, sizeof(double)); assert(pSPARC->occ_outer != NULL); } - } else { - len_full_tot = DMnd * Nband * pSPARC->Nkpts_hf_red * pSPARC->Nspin_spincomm; // total length across all kpts. + } else { if (pSPARC->isGammaPoint == 1) { - pSPARC->Nstates_occ[0] = pSPARC->Nstates_occ[1] = 0; + pSPARC->Nstates_occ = 0; } else { - pSPARC->Nstates_occ[0] = pSPARC->Nstates_occ[1] = 0; - pSPARC->occ_outer = (double *)calloc(Ns_full_total, sizeof(double)); + pSPARC->Nstates_occ = 0; + pSPARC->occ_outer = (double *)calloc(Ns_full, sizeof(double)); assert(pSPARC->occ_outer != NULL); } } @@ -101,8 +99,12 @@ void init_exx(SPARC_OBJ *pSPARC) { // initialize Eexx pSPARC->Eexx = 0; + + // initialize Nstates_occ_list + pSPARC->Nstates_occ_list = (int *) malloc(sizeof(int) * pSPARC->Nspin_spincomm); } + /** * @brief Compute constant coefficients for solving Poisson's equation using FFT * diff --git a/src/xc/exx/exactExchangeKpt.c b/src/xc/exx/exactExchangeKpt.c index a52b8dcd..3f52e75d 100644 --- a/src/xc/exx/exactExchangeKpt.c +++ b/src/xc/exx/exactExchangeKpt.c @@ -58,11 +58,10 @@ * for each k-point. */ void ACE_operator_kpt(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, int spn_i, double _Complex *Xi_kpt) + double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, k, ll, kpt_k, kpt_q, count, rank, Ns, Ns_occ, DMnd, ONE = 1; - int DMndNsocc, Nband, Nband_M, size_k; + int i, k, ll, kpt_k, kpt_q, count, rank, ONE = 1; double *occ, t1, t2, t_comm; double _Complex *M, *Xi_kpt_; double _Complex *psi_storage1_kpt, *psi_storage2_kpt, *psi_storage1_band, *psi_storage2_band; @@ -72,13 +71,15 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, /******************************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &rank); - Nband = pSPARC->Nband_bandcomm; - Ns = pSPARC->Nstates; - Nband_M = pSPARC->Nband_bandcomm_M[spn_i]; - DMnd = pSPARC->Nd_d_dmcomm; - Ns_occ = pSPARC->Nstates_occ[spn_i]; - size_k = DMnd * Nband; - DMndNsocc = DMnd * Ns_occ; + int Nband = pSPARC->Nband_bandcomm; + int Ns = pSPARC->Nstates; + int Nband_M = pSPARC->Nband_bandcomm_M; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + int Nstates_occ = pSPARC->Nstates_occ; + int size_k = DMndsp * Nband; + int size_k_xi = DMndsp * Nstates_occ; + int size_k_ps = DMnd * Nband; /******************************************************************************/ int kpt_bridge_comm_rank, kpt_bridge_comm_size; @@ -88,19 +89,6 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, MPI_Comm_rank(pSPARC->blacscomm, &blacscomm_rank); MPI_Comm_size(pSPARC->blacscomm, &blacscomm_size); - // check the occupations for kpthf - // if all occupations are 0 for kpthf, then Xi is zero. - // Avoid the bug in solving LAPACKE_zpotrf - count = 0; - for (kpt_q = 0; kpt_q < pSPARC->Nkpts_hf; kpt_q++) { - ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ - occ = occ_outer + ll * Ns; - for (i = 0; i < Ns; i++) { - if (occ[i] > 1e-6) count++; - } - } - if (!count) return; - int reps_band = pSPARC->npband - 1; int Nband_max = (pSPARC->Nstates - 1) / pSPARC->npband + 1; int reps_kpt = pSPARC->npkpt - 1; @@ -110,89 +98,95 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, // starts to create Xi t_comm = 0; - memset(Xi_kpt, 0, sizeof(double _Complex) * DMndNsocc * pSPARC->Nkpts_kptcomm); + memset(Xi_kpt, 0, sizeof(double _Complex) * size_k_xi * pSPARC->Nkpts_kptcomm); psi_storage1_kpt = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband * Nkpthf_red_max); assert(psi_storage1_kpt != NULL); if (reps_kpt > 0) { psi_storage2_kpt = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband * Nkpthf_red_max); assert(psi_storage2_kpt != NULL); } - // extract and store all the orbitals for hybrid calculation - count = 0; - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { - if (!pSPARC->kpthf_flag_kptcomm[k]) continue; - for (i = 0; i < size_k; i++) - psi_storage1_kpt[i + count * size_k] = psi[i + k * size_k]; - count ++; - } + if (reps_band > 0) { psi_storage1_band = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband_max); psi_storage2_band = (double _Complex *) calloc(sizeof(double _Complex), DMnd * Nband_max); assert(psi_storage1_band != NULL && psi_storage2_band != NULL); } - for (int rep_kpt = 0; rep_kpt <= reps_kpt; rep_kpt++) { - // transfer the orbitals in the rotation way across kpt_bridge_comm - if (rep_kpt == 0) { - sendbuff_kpt = psi_storage1_kpt; - if (reps_kpt > 0) { - recvbuff_kpt = psi_storage2_kpt; + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + // in case of hydrogen + if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm)] == 0) continue; + + // extract and store all the orbitals for hybrid calculation + count = 0; + for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { + if (!pSPARC->kpthf_flag_kptcomm[k]) continue; + copy_mat_blk(sizeof(double _Complex), psi + k*size_k + spinor*DMnd, DMndsp, DMnd, Nband, psi_storage1_kpt + count*size_k_ps, DMnd); + count ++; + } + + for (int rep_kpt = 0; rep_kpt <= reps_kpt; rep_kpt++) { + // transfer the orbitals in the rotation way across kpt_bridge_comm + if (rep_kpt == 0) { + sendbuff_kpt = psi_storage1_kpt; + if (reps_kpt > 0) { + recvbuff_kpt = psi_storage2_kpt; + t1 = MPI_Wtime(); + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); + t2 = MPI_Wtime(); + t_comm += (t2 - t1); + } + } else { t1 = MPI_Wtime(); - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); + MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); + sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; + recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; + if (rep_kpt != reps_kpt) { + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); + } t2 = MPI_Wtime(); t_comm += (t2 - t1); } - } else { - t1 = MPI_Wtime(); - MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); - sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; - recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; - if (rep_kpt != reps_kpt) { - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); - } - t2 = MPI_Wtime(); - t_comm += (t2 - t1); - } - int source_kpt = (kpt_bridge_comm_rank-rep_kpt+kpt_bridge_comm_size)%kpt_bridge_comm_size; - int nkpthf_red = pSPARC->Nkpts_hf_list[source_kpt]; - int kpthf_start_indx = pSPARC->kpthf_start_indx_list[source_kpt]; - - for (k = 0; k < nkpthf_red; k++) { - int k_indx = k + kpthf_start_indx; - int counts = pSPARC->kpthfred2kpthf[k_indx][0]; - - for (int rep_band = 0; rep_band <= reps_band; rep_band++) { - if (rep_band == 0) { - // psi_storage_band = psi_storage_kpt + k*size_k; - sendbuff_band = sendbuff_kpt + k*size_k; - if (reps_band > 0) { + int source_kpt = (kpt_bridge_comm_rank-rep_kpt+kpt_bridge_comm_size)%kpt_bridge_comm_size; + int nkpthf_red = pSPARC->Nkpts_hf_list[source_kpt]; + int kpthf_start_indx = pSPARC->kpthf_start_indx_list[source_kpt]; + + for (k = 0; k < nkpthf_red; k++) { + int k_indx = k + kpthf_start_indx; + int counts = pSPARC->kpthfred2kpthf[k_indx][0]; + + for (int rep_band = 0; rep_band <= reps_band; rep_band++) { + if (rep_band == 0) { + sendbuff_band = sendbuff_kpt + k*size_k_ps; + if (reps_band > 0) { + t1 = MPI_Wtime(); + recvbuff_band = psi_storage1_band; + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); + t2 = MPI_Wtime(); + t_comm += (t2 - t1); + } + } else { t1 = MPI_Wtime(); - recvbuff_band = psi_storage1_band; - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); + sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; + recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; + if (rep_band != reps_band) { + // transfer the orbitals in the rotation way across blacscomm + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); + } t2 = MPI_Wtime(); t_comm += (t2 - t1); } - } else { - t1 = MPI_Wtime(); - MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); - sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; - recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; - if (rep_band != reps_band) { - // transfer the orbitals in the rotation way across blacscomm - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + + for (count = 0; count < counts; count++) { + kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; + ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ + occ = occ_outer + ll * Ns; + if (pSPARC->spin_typ == 1) occ += spinor * pSPARC->Nkpts_sym * Ns; + // solve poisson's equations + solve_allpair_poissons_equation_apply2Xi_kpt(pSPARC, Nband_M, + psi+spinor*DMnd, DMndsp, sendbuff_band, DMnd, occ, Xi_kpt+spinor*DMnd, DMndsp, kpt_q, rep_band); } - t2 = MPI_Wtime(); - t_comm += (t2 - t1); - } - - for (count = 0; count < counts; count++) { - kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; - ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ - occ = occ_outer + ll * Ns; - // solve poisson's equations - solve_allpair_poissons_equation_apply2Xi_kpt(pSPARC, Nband_M, - psi, sendbuff_band, occ, Xi_kpt, kpt_q, rep_band, Ns_occ); } } } @@ -210,83 +204,87 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, if (!rank) printf("transferring orbitals in rotation wise took %.3f ms\n", t_comm*1e3); #endif + int nrows_M = pSPARC->nrows_M; + int ncols_M = pSPARC->ncols_M; + M = (double _Complex *)calloc(nrows_M * ncols_M, sizeof(double _Complex)); + assert(M != NULL); + + double _Complex alpha = 1.0, beta = 0.0; + // i -- kpt_k, j -- kpt_q for (kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k ++) { - Xi_kpt_ = Xi_kpt + pSPARC->band_start_indx*DMnd + kpt_k*DMndNsocc; + Xi_kpt_ = Xi_kpt + pSPARC->band_start_indx*DMndsp + kpt_k*size_k_xi; + + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + // in case of hydrogen + if (pSPARC->Nstates_occ_list[min(spinor, pSPARC->Nspin_spincomm-1)] == 0) continue; - int nrows_M = pSPARC->nrows_M[spn_i]; - int ncols_M = pSPARC->ncols_M[spn_i]; - M = (double _Complex *)calloc(nrows_M * ncols_M, sizeof(double _Complex)); - assert(M != NULL); + t1 = MPI_Wtime(); + #if defined(USE_MKL) || defined(USE_SCALAPACK) + // perform matrix multiplication psi' * W using ScaLAPACK routines + pzgemm_("C", "N", &Nstates_occ, &Nstates_occ, &DMnd, &alpha, + psi + kpt_k*size_k + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, + Xi_kpt_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi, + &beta, M, &ONE, &ONE, pSPARC->desc_M); + #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) + // add the implementation without SCALAPACK + exit(255); + #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + + if (pSPARC->npNd > 1) { + // sum over all processors in dmcomm + MPI_Allreduce(MPI_IN_PLACE, M, nrows_M * ncols_M, + MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); + } - double _Complex alpha = 1.0; - double _Complex beta = 0.0; - t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - // perform matrix multiplication psi' * W using ScaLAPACK routines - pzgemm_("C", "N", &Ns_occ, &Ns_occ, &DMnd, &alpha, - psi + kpt_k*size_k, &ONE, &ONE, pSPARC->desc_Xi[spn_i], - Xi_kpt_, &ONE, &ONE, pSPARC->desc_Xi[spn_i], - &beta, M, &ONE, &ONE, pSPARC->desc_M[spn_i]); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - - if (pSPARC->npNd > 1) { - // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, M, nrows_M * ncols_M, - MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); - } - - t2 = MPI_Wtime(); - #ifdef DEBUG - if(!rank && !spn_i) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); - #endif - - // perform Cholesky Factorization on -M - // M = chol(-M), upper triangular matrix - // M = -0.5*(M + M') seems to lead to numerical issue. - // TODO: Check if it's required to "symmetrize" M. - for (i = 0; i < nrows_M * ncols_M; i++) M[i] = -M[i]; - - // t1 = MPI_Wtime(); - int info = 0; - if (nrows_M*ncols_M > 0) { - info = LAPACKE_zpotrf(LAPACK_COL_MAJOR, 'U', Ns_occ, M, Ns_occ); - assert(info == 0); + t2 = MPI_Wtime(); + #ifdef DEBUG + if(!rank && !spinor) printf("rank = %2d, finding M = psi'* W took %.3f ms\n",rank,(t2-t1)*1e3); + #endif + + // perform Cholesky Factorization on -M + // M = chol(-M), upper triangular matrix + // M = -0.5*(M + M') seems to lead to numerical issue. + // TODO: Check if it's required to "symmetrize" M. + for (i = 0; i < nrows_M * ncols_M; i++) M[i] = -M[i]; + + // t1 = MPI_Wtime(); + int info = 0; + if (nrows_M*ncols_M > 0) { + info = LAPACKE_zpotrf(LAPACK_COL_MAJOR, 'U', Nstates_occ, M, Nstates_occ); + assert(info == 0); + } + t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank && !spinor) + printf("==Cholesky Factorization: " + "info = %d, computing Cholesky Factorization using LAPACKE_zpotrf: %.3f ms\n", + info, (t2 - t1)*1e3); + #endif + + // Xi = WM^(-1) + t1 = MPI_Wtime(); + #if defined(USE_MKL) || defined(USE_SCALAPACK) + pztrsm_("R", "U", "N", "N", &DMnd, &Nstates_occ, &alpha, + M, &ONE, &ONE, pSPARC->desc_M, + Xi_kpt_ + spinor*DMnd, &ONE, &ONE, pSPARC->desc_Xi); + #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) + // add the implementation without SCALAPACK + exit(255); + #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) + + t2 = MPI_Wtime(); + #ifdef DEBUG + if (!rank && !spinor) + printf("==Triangular matrix equation: " + "Solving triangular matrix equation using cblas_ztrsm: %.3f ms\n", (t2 - t1)*1e3); + #endif } - t2 = MPI_Wtime(); - #ifdef DEBUG - if (!rank && !spn_i) - printf("==Cholesky Factorization: " - "info = %d, computing Cholesky Factorization using LAPACKE_zpotrf: %.3f ms\n", - info, (t2 - t1)*1e3); - #endif - - // Xi = WM^(-1) - t1 = MPI_Wtime(); - #if defined(USE_MKL) || defined(USE_SCALAPACK) - pztrsm_("R", "U", "N", "N", &DMnd, &Ns_occ, &alpha, - M, &ONE, &ONE, pSPARC->desc_M[spn_i], - Xi_kpt_, &ONE, &ONE, pSPARC->desc_Xi[spn_i]); - #else // #if defined(USE_MKL) || defined(USE_SCALAPACK) - // add the implementation without SCALAPACK - exit(255); - #endif // #if defined(USE_MKL) || defined(USE_SCALAPACK) - - t2 = MPI_Wtime(); - #ifdef DEBUG - if (!rank && !spn_i) - printf("==Triangular matrix equation: " - "Solving triangular matrix equation using cblas_ztrsm: %.3f ms\n", (t2 - t1)*1e3); - #endif - - free(M); - // gather all columns of Xi - gather_blacscomm_kpt(pSPARC, Ns_occ, Xi_kpt + kpt_k*DMndNsocc); + gather_blacscomm_kpt(pSPARC, DMndsp, Nstates_occ, Xi_kpt + kpt_k*size_k_xi); } + + free(M); } @@ -296,7 +294,7 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, * This function basically prepares different variables for kptcomm_topo and dmcomm */ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, - double _Complex *X, int ncol, int DMnd, double _Complex *Hx, int spin, int kpt, MPI_Comm comm) + double _Complex *X, int ldx, int ncol, int DMnd, double _Complex *Hx, int ldhx, int spin, int kpt, MPI_Comm comm) { int rank, Lanczos_flag, dims[3]; double _Complex *psi_outer, *Xi; @@ -306,8 +304,7 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; /********************************************************************/ - int xi_shift = pSPARC->Nstates_occ[0] * DMnd * pSPARC->Nkpts_kptcomm; - int psi_outer_shift = DMnd * pSPARC->Nstates * pSPARC->Nkpts_hf_red; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; t1 = MPI_Wtime(); @@ -317,13 +314,13 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, } else { dims[0] = pSPARC->npNdx_kptcomm; dims[1] = pSPARC->npNdy_kptcomm; dims[2] = pSPARC->npNdz_kptcomm; } - occ_outer = pSPARC->occ_outer + spin * occ_outer_shift; - psi_outer = (Lanczos_flag == 0) ? pSPARC->psi_outer_kpt + spin * psi_outer_shift : pSPARC->psi_outer_kptcomm_topo_kpt + spin * psi_outer_shift ; - evaluate_exact_exchange_potential_kpt(pSPARC, X, ncol, DMnd, dims, occ_outer, psi_outer, Hx, kpt, comm); + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spin * occ_outer_shift) : pSPARC->occ_outer; + psi_outer = (Lanczos_flag == 0) ? pSPARC->psi_outer_kpt + spin * DMnd : pSPARC->psi_outer_kptcomm_topo_kpt + spin * DMnd ; + evaluate_exact_exchange_potential_kpt(pSPARC, X, ldx, ncol, DMnd, dims, occ_outer, psi_outer, DMndsp, Hx, ldhx, kpt, comm); } else { - Xi = (Lanczos_flag == 0) ? pSPARC->Xi_kpt + spin * xi_shift : pSPARC->Xi_kptcomm_topo_kpt + spin * xi_shift; - evaluate_exact_exchange_potential_ACE_kpt(pSPARC, X, ncol, DMnd, Xi, Hx, spin, kpt, comm); + Xi = (Lanczos_flag == 0) ? pSPARC->Xi_kpt + spin * DMnd : pSPARC->Xi_kptcomm_topo_kpt + spin * DMnd; + evaluate_exact_exchange_potential_ACE_kpt(pSPARC, X, ldx, ncol, DMnd, Xi, DMndsp, Hx, ldhx, kpt, comm); } t2 = MPI_Wtime(); @@ -344,9 +341,9 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param kpt_k Local index of each k-point * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, +void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, int ldx, int ncol, int DMnd, int *dims, double *occ_outer, - double _Complex *psi_outer, double _Complex *Hx, int kpt_k, MPI_Comm comm) + double _Complex *psi_outer, int ldpo, double _Complex *Hx, int ldhx, int kpt_k, MPI_Comm comm) { int i, j, k, l, ll, ll_red, rank, Ns, num_rhs; int size, batch_num_rhs, NL, base, loop, Nkpts_hf; @@ -360,7 +357,7 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(comm, &size); - int DMndNs = DMnd * Ns; + int size_k_po = ldpo * Ns; /********************************************************************/ rhs_list_i = (int*) calloc(ncol * Ns * Nkpts_hf, sizeof(int)); rhs_list_j = (int*) calloc(ncol * Ns * Nkpts_hf, sizeof(int)); @@ -416,10 +413,10 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X kpt_q_list[count-base] = l; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*DMnd + ll_red*DMndNs]) * X[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*ldpo + ll_red*size_k_po]) * X[k + i*ldx]; } else { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMnd + ll_red*DMndNs] * X[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_outer[k + j*ldpo + ll_red*size_k_po] * X[k + i*ldx]; } } @@ -437,10 +434,10 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X occ_alpha = occ * exx_frac; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) - Hx[k + i*DMnd] -= occ_alpha * pSPARC->kptWts_hf * psi_outer[k + j*DMnd + ll_red*DMndNs] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * psi_outer[k + j*ldpo + ll_red*size_k_po] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } else { for (k = 0; k < DMnd; k++) - Hx[k + i*DMnd] -= occ_alpha * pSPARC->kptWts_hf * conj(psi_outer[k + j*DMnd + ll_red*DMndNs]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Hx[k + i*ldhx] -= occ_alpha * pSPARC->kptWts_hf * conj(psi_outer[k + j*ldpo + ll_red*size_k_po]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } } @@ -468,15 +465,14 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, - double _Complex *X, int ncol, int DMnd, double _Complex *Xi, - double _Complex *Hx, int spin, int kpt, MPI_Comm comm) + double _Complex *X, int ldx, int ncol, int DMnd, double _Complex *Xi, int ldxi, + double _Complex *Hx, int ldhx, int kpt, MPI_Comm comm) { - int rank, size, DMndNs_occ, Ns_occ; - Ns_occ = pSPARC->Nstates_occ[spin]; - DMndNs_occ = DMnd * Ns_occ; - double _Complex alpha = 1.0; - double _Complex beta = 0.0; - double _Complex *Xi_times_psi = (double _Complex *) calloc(Ns_occ * ncol, sizeof(double _Complex)); + int rank, size, size_k_xi, Nstates_occ; + Nstates_occ = pSPARC->Nstates_occ; + size_k_xi = ldxi * Nstates_occ; + double _Complex alpha = 1.0, beta = 0.0; + double _Complex *Xi_times_psi = (double _Complex *) calloc(Nstates_occ * ncol, sizeof(double _Complex)); assert(Xi_times_psi != NULL); MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -485,16 +481,16 @@ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, // perform matrix multiplication Xi' * X using ScaLAPACK routines if (ncol != 1) { - cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Ns_occ, ncol, DMnd, - &alpha, Xi + kpt*DMndNs_occ, DMnd, X, DMnd, &beta, Xi_times_psi, Ns_occ); + cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Nstates_occ, ncol, DMnd, + &alpha, Xi + kpt*size_k_xi, ldxi, X, ldx, &beta, Xi_times_psi, Nstates_occ); } else { - cblas_zgemv( CblasColMajor, CblasConjTrans, DMnd, Ns_occ, - &alpha, Xi + kpt*DMndNs_occ, DMnd, X, 1, &beta, Xi_times_psi, 1); + cblas_zgemv( CblasColMajor, CblasConjTrans, DMnd, Nstates_occ, + &alpha, Xi + kpt*size_k_xi, ldxi, X, 1, &beta, Xi_times_psi, 1); } if (size > 1) { // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Ns_occ*ncol, + MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nstates_occ*ncol, MPI_DOUBLE_COMPLEX, MPI_SUM, comm); } @@ -502,11 +498,11 @@ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, beta = 1.0; // perform matrix multiplication Xi * (Xi'*X) using ScaLAPACK routines if (ncol != 1) { - cblas_zgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, DMnd, ncol, Ns_occ, - &alpha, Xi + kpt*DMndNs_occ, DMnd, Xi_times_psi, Ns_occ, &beta, Hx, DMnd); + cblas_zgemm( CblasColMajor, CblasNoTrans, CblasNoTrans, DMnd, ncol, Nstates_occ, + &alpha, Xi + kpt*size_k_xi, ldxi, Xi_times_psi, Nstates_occ, &beta, Hx, ldhx); } else { - cblas_zgemv( CblasColMajor, CblasNoTrans, DMnd, Ns_occ, - &alpha, Xi + kpt*DMndNs_occ, DMnd, Xi_times_psi, 1, &beta, Hx, 1); + cblas_zgemv( CblasColMajor, CblasNoTrans, DMnd, Nstates_occ, + &alpha, Xi + kpt*size_k_xi, ldxi, Xi_times_psi, 1, &beta, Hx, 1); } free(Xi_times_psi); @@ -518,13 +514,14 @@ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, */ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, k, l, ll, ll_red, m, grank, rank, size, spn_i; - int Ns, Ns_loc, DMnd, dims[3], num_rhs, batch_num_rhs, NL, loop, base; + int i, j, k, l, ll, ll_red, m, grank, rank, size; + int Ns, Ns_loc, DMnd, DMndsp, dims[3], num_rhs, batch_num_rhs, NL, loop, base; double occ_i, occ_j, *occ_outer; double _Complex *rhs, *Vi, *psi_outer, *psi, *xi; MPI_Comm comm; DMnd = pSPARC->Nd_d_dmcomm; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; int Nband = pSPARC->Nband_bandcomm; int Nkpts_loc = pSPARC->Nkpts_kptcomm; @@ -544,10 +541,8 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { t1 = MPI_Wtime(); #endif if (pSPARC->ACEFlag == 0) { - int size_k = DMnd * Nband; - int size_k_ = DMnd * Ns; - int psi_outer_shift = DMnd * pSPARC->Nstates * pSPARC->Nkpts_hf_red; - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; + int size_k = DMndsp * Nband; + int size_k_ = DMndsp * Ns; int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; dims[0] = pSPARC->npNdx; @@ -561,10 +556,10 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { rhs_list_m = (int*) calloc(Ns_loc * Ns * Nkpts_hf, sizeof(int)); assert(rhs_list_i != NULL && rhs_list_j != NULL && rhs_list_l != NULL && rhs_list_m != NULL); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - psi_outer = pSPARC->psi_outer_kpt + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { + psi_outer = pSPARC->psi_outer_kpt + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; + psi = pSPARC->Xorb_kpt + spinor * DMnd; // Find the number of Poisson's equation required to be solved // Using the occupation threshold 1e-6 @@ -589,8 +584,7 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { num_rhs = count; if (count > 0) { - batch_num_rhs = pSPARC->EXXMem_batch == 0 ? - num_rhs : pSPARC->EXXMem_batch * size; + batch_num_rhs = pSPARC->EXXMem_batch == 0 ? num_rhs : pSPARC->EXXMem_batch * size; NL = (num_rhs - 1) / batch_num_rhs + 1; // number of loops required rhs = (double _Complex *)malloc(sizeof(double _Complex) * DMnd * batch_num_rhs); // right hand sides of Poisson's equation @@ -612,10 +606,10 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { kpt_q_list[count-base] = l; if (pSPARC->kpthf_pn[l] == 1) { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*DMnd + ll_red*size_k_]) * psi[k + i*DMnd + m*size_k]; + rhs[k + (count-base)*DMnd] = conj(psi_outer[k + j*DMndsp + ll_red*size_k_]) * psi[k + i*DMndsp + m*size_k]; } else { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMnd + ll_red*size_k_] * psi[k + i*DMnd + m*size_k]; + rhs[k + (count-base)*DMnd] = psi_outer[k + j*DMndsp + ll_red*size_k_] * psi[k + i*DMndsp + m*size_k]; } } @@ -656,50 +650,45 @@ void evaluate_exact_exchange_energy_kpt(SPARC_OBJ *pSPARC) { pSPARC->Eexx /= pSPARC->dV; } else { - int size_k = DMnd*Nband; - int xi_shift = DMnd * pSPARC->Nstates_occ[0] * pSPARC->Nkpts_kptcomm; - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; + int size_k = DMndsp * Nband; int occ_outer_shift = pSPARC->Nstates * pSPARC->Nkpts_sym; + int Nstates_occ = pSPARC->Nstates_occ; + int size_k_xi = DMndsp * Nstates_occ; + int Nband_bandcomm_M = pSPARC->Nband_bandcomm_M; + double _Complex alpha = 1.0, beta = 0.0; + + double _Complex *Xi_times_psi = (double _Complex *) calloc(Nband_bandcomm_M * Nstates_occ, sizeof(double _Complex)); + assert(Xi_times_psi != NULL); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - int Ns_occ = pSPARC->Nstates_occ[spn_i]; - int Nband_bandcomm_M = pSPARC->Nband_bandcomm_M[spn_i]; + for (int kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k++) { if (Nband_bandcomm_M == 0) continue; - - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; - xi = pSPARC->Xi_kpt + spn_i * xi_shift; - int DMndNsocc = DMnd * Ns_occ; - double _Complex alpha = 1.0; - double _Complex beta = 0.0; - double _Complex *Xi_times_psi = (double _Complex *) calloc(Nband_bandcomm_M * Ns_occ, sizeof(double _Complex)); - assert(Xi_times_psi != NULL); - int kpt_k; - - for (kpt_k = 0; kpt_k < pSPARC->Nkpts_kptcomm; kpt_k++) { + psi = pSPARC->Xorb_kpt + kpt_k*size_k; + xi = pSPARC->Xi_kpt + kpt_k*size_k_xi; + + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; + // perform matrix multiplication psi' * X using ScaLAPACK routines - cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Nband_bandcomm_M, Ns_occ, DMnd, - &alpha, psi + kpt_k*size_k, DMnd, - xi + kpt_k*DMndNsocc, DMnd, &beta, Xi_times_psi, Nband_bandcomm_M); + cblas_zgemm( CblasColMajor, CblasConjTrans, CblasNoTrans, Nband_bandcomm_M, Nstates_occ, DMnd, + &alpha, psi + spinor*DMnd, DMndsp, xi + spinor*DMnd, DMndsp, &beta, Xi_times_psi, Nband_bandcomm_M); if (size > 1) { // sum over all processors in dmcomm - MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nband_bandcomm_M*Ns_occ, + MPI_Allreduce(MPI_IN_PLACE, Xi_times_psi, Nband_bandcomm_M*Nstates_occ, MPI_DOUBLE_COMPLEX, MPI_SUM, comm); } for (i = 0; i < Nband_bandcomm_M; i++) { double temp = 0.0; - for (j = 0; j < Ns_occ; j++) { + for (j = 0; j < Nstates_occ; j++) { temp += creal(conj(Xi_times_psi[i+j*Nband_bandcomm_M]) * Xi_times_psi[i+j*Nband_bandcomm_M]); } temp *= occ_outer[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]; pSPARC->Eexx += pSPARC->kptWts_loc[kpt_k] * temp / pSPARC->Nkpts ; - if (pSPARC->Eexx != pSPARC->Eexx) printf("temp %f, occ %f\n", temp, occ_outer[i + pSPARC->band_start_indx + (kpt_k + pSPARC->kpt_start_indx) * Ns]); } } - free(Xi_times_psi); } + free(Xi_times_psi); } if (pSPARC->npband > 1) { @@ -817,7 +806,7 @@ void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_FFT_ rhs_loc, recvcounts, rdispls, MPI_DOUBLE_COMPLEX, comm); // rhs_full needs rearrangement - rearrange_rhs((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, + block_dp_to_cart((void *) rhs_loc, ncolp, DMVertices, rdispls, lsize, Nx, Ny, Nd, (void *) rhs_loc_order, sizeof(double _Complex)); free(rhs_loc); @@ -847,7 +836,7 @@ void poissonSolve_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_FFT_ assert(Vi_loc_order != NULL); // Vi_loc needs rearrangement - rearrange_Vi((void *) Vi_loc, ncolp, DMVertices, lsize, + cart_to_block_dp((void *) Vi_loc, ncolp, DMVertices, lsize, Nx, Ny, Nd, (void *) Vi_loc_order, sizeof(double _Complex)); MPI_Alltoallv(Vi_loc_order, recvcounts, rdispls, MPI_DOUBLE_COMPLEX, @@ -947,38 +936,6 @@ void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs_loc_order, double *poi } -/** - * @brief Transfer complex vectors from dmcomm to kptcomm_topo for Lancozs algorithm - * - * Used to transfer psi_outer_kpt in case of no-ACE method and transfer - * Xi_kpt (of ACE operator) in case of ACE method from dmcomm to kptcomm_topo - */ -void Transfer_dmcomm_to_kptcomm_topo_complex(SPARC_OBJ *pSPARC, - int ncols, double _Complex *psi_outer_kpt, double _Complex *psi_outer_kptcomm_topo_kpt) -{ - int i, gridsizes[3], sdims[3], rdims[3]; - - gridsizes[0] = pSPARC->Nx; gridsizes[1] = pSPARC->Ny; gridsizes[2] = pSPARC->Nz; - sdims[0] = pSPARC->npNdx; - sdims[1] = pSPARC->npNdy; - sdims[2] = pSPARC->npNdz; - rdims[0] = pSPARC->npNdx_kptcomm; - rdims[1] = pSPARC->npNdy_kptcomm; - rdims[2] = pSPARC->npNdz_kptcomm; - /********************************************************************/ - - // Transferring all bands of psi_outer to kptcomm_topo for Lanczos - for (i = 0; i < ncols; i++) { - D2D_kpt(&pSPARC->d2d_dmcomm_lanczos, &pSPARC->d2d_kptcomm_topo, gridsizes, - pSPARC->DMVertices_dmcomm, psi_outer_kpt + pSPARC->Nd_d_dmcomm * i, - pSPARC->DMVertices_kptcomm, psi_outer_kptcomm_topo_kpt + pSPARC->Nd_d_kptcomm * i, - pSPARC->bandcomm_index == 0 ? pSPARC->dmcomm : MPI_COMM_NULL, sdims, - pSPARC->kptcomm_topo, rdims, - pSPARC->kptcomm); - } -} - - /** * @brief Gather psi_outer_kpt and occupations in other bandcomms and kptcomms * @@ -997,33 +954,28 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, MPI_Comm_size(pSPARC->kpt_bridge_comm, &kpt_bridge_size); DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Nband = pSPARC->Nband_bandcomm; Ns = pSPARC->Nstates; Nkpts_hf_kptcomm = pSPARC->Nkpts_hf_kptcomm; - int size_k = DMnd * Nband; - int size_k_ = DMnd * Ns; - // int shift_k = pSPARC->kpthf_start_indx * Nband * DMnd; - int shift_k_ = pSPARC->kpthf_start_indx * Ns * DMnd; - int shift_s = pSPARC->band_start_indx * DMnd; + int size_k = DMndsp * Nband; + int size_k_ = DMndsp * Ns; + int shift_k_ = pSPARC->kpthf_start_indx * size_k_; + int shift_s = pSPARC->band_start_indx * DMndsp; int shift_k_occ = pSPARC->kpt_start_indx * Ns; // gather all occ for all kpts - // int shift_spn_psi_outer = DMnd * Nband * pSPARC->Nkpts_hf_red; - int shift_spn_psi_outer_ = DMnd * Ns * pSPARC->Nkpts_hf_red; - int shift_spn_psi = DMnd * Nband * pSPARC->Nkpts_kptcomm; int shift_spn_occ_outer = Ns * pSPARC->Nkpts_sym; int shift_spn_occ = Ns * pSPARC->Nkpts_kptcomm; // local arrangement of psi if (pSPARC->ACEFlag == 0) { - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - int count = 0; - for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { - if (!pSPARC->kpthf_flag_kptcomm[k]) continue; - for (i = 0; i < size_k; i++) - pSPARC->psi_outer_kpt[i + shift_s + count * size_k_ + shift_k_ + spn_i * shift_spn_psi_outer_] = pSPARC->Xorb_kpt[i + k * size_k + spn_i * shift_spn_psi]; - count ++; - } + int count = 0; + for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { + if (!pSPARC->kpthf_flag_kptcomm[k]) continue; + copy_mat_blk(sizeof(double _Complex), pSPARC->Xorb_kpt + k*size_k, DMndsp, + DMndsp, Nband, pSPARC->psi_outer_kpt + shift_s + count * size_k_ + shift_k_, DMndsp); + count ++; } } @@ -1038,15 +990,13 @@ void gather_psi_occ_outer_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_outer_kpt, if (pSPARC->ACEFlag == 0) { if (blacs_size > 1) { // First step, gather all required bands across blacscomm within each kptcomm - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) - for (i = 0 ; i < Nkpts_hf_kptcomm; i ++) - gather_blacscomm_kpt(pSPARC, Ns, psi_outer_kpt + i * size_k_ + shift_k_ + spn_i * shift_spn_psi_outer_); + for (i = 0 ; i < Nkpts_hf_kptcomm; i ++) + gather_blacscomm_kpt(pSPARC, DMndsp, Ns, psi_outer_kpt + i * size_k_ + shift_k_); } if (kpt_bridge_size > 1) { // Second step, gather all required kpts across kptcomm - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) - gather_kptbridgecomm_kpt(pSPARC, Ns, psi_outer_kpt + spn_i * shift_spn_psi_outer_); + gather_kptbridgecomm_kpt(pSPARC, DMndsp, Ns, psi_outer_kpt); } } @@ -1136,58 +1086,53 @@ void apply_phase_factor(SPARC_OBJ *pSPARC, double _Complex *vec, int ncol, char * @brief Allocate memory space for ACE operator and check its size for each outer loop */ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { - if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0) return; - int rank, i, j, spn_i, Ns_occ_temp[2], sum_temp, sum; - int Ns, DMnd, Nsocc_max_loc, Nsocc_temp, Ns_occ; - double *occ; + int rank, i, j, spn_i; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - Ns = pSPARC->Nstates; - DMnd = pSPARC->Nd_d_dmcomm; - sum_temp = sum = 0; + int Ns = pSPARC->Nstates; + int DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; int occ_shift = pSPARC->Nstates * pSPARC->Nkpts_kptcomm; + + int Nstates_occ = 0; for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - occ = pSPARC->occ + spn_i*occ_shift; + double *occ = pSPARC->occ + spn_i*occ_shift; // Find maximal number of occupied states among all k-points - for (i = 0; i < pSPARC->Nkpts_kptcomm; i++) { - Nsocc_temp = 0; - for (j = 0; j < Ns; j++) { - if (occ[j + i*Ns] > 1e-6) - Nsocc_temp ++; - } - if (!i) - Nsocc_max_loc = Nsocc_temp; - else - Nsocc_max_loc = max(Nsocc_max_loc, Nsocc_temp); + for (int kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { + int Nstates_occ_temp = 0; + for (j = 0; j < Ns; j++) + if (occ[j + kpt*Ns] > 1e-6) Nstates_occ_temp ++; + Nstates_occ = max(Nstates_occ, Nstates_occ_temp); } - MPI_Allreduce(&Nsocc_max_loc, &Ns_occ, 1, - MPI_INT, MPI_MAX, pSPARC->kpt_bridge_comm); - - // Apply ExxAceVal_state here - Ns_occ += pSPARC->EXXACEVal_state; - Ns_occ = min(Ns_occ, pSPARC->Nstates); // Ensure Ns_occ is less or equal to Nstates - - Ns_occ_temp[spn_i] = Ns_occ; + // find number of occupied states among all HF k-points + int count = 0; + for (int kpt = 0; kpt < pSPARC->Nkpts_hf; kpt++) { + int ll = pSPARC->kpthf_ind[kpt]; // ll w.r.t. Nkpts_sym, for occ + occ = pSPARC->occ_outer + ll * Ns + spn_i * pSPARC->Nstates * pSPARC->Nkpts_sym; + for (i = 0; i < Ns; i++) { + if (occ[i] > 1e-6) count++; + } + } + pSPARC->Nstates_occ_list[spn_i] = count; } + // Apply ExxAceVal_state here + Nstates_occ += pSPARC->EXXACEVal_state; + Nstates_occ = min(Nstates_occ, pSPARC->Nstates); // Ensure Nstates_occ is less or equal to Nstates - // Note: occupations are only correct in dmcomm. We also need it to be correct in - // kptcomm_topo. Generally, all processes which need to store Xi. - MPI_Bcast(Ns_occ_temp, 2, MPI_INT, 0, pSPARC->kptcomm); - - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sum_temp += Ns_occ_temp[spn_i]; - sum += pSPARC->Nstates_occ[spn_i]; - } + // Note: occupations are only correct in dmcomm. + MPI_Allreduce(MPI_IN_PLACE, &Nstates_occ, 1, MPI_INT, MPI_MAX, MPI_COMM_WORLD); + + if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0) return; // If number of occupied states changed, need to reallocate memory space - if (sum_temp != sum) { - if (sum > 0) { + if (Nstates_occ != pSPARC->Nstates_occ) { + if (pSPARC->Nstates_occ > 0) { #ifdef DEBUG if(!rank) - printf("\nTotal number of occupied states + Extra states changed : %d\n", sum_temp); + printf("\nTotal number of occupied states + Extra states changed : %d\n", Nstates_occ); #endif free(pSPARC->Xi_kpt); free(pSPARC->Xi_kptcomm_topo_kpt); @@ -1196,25 +1141,23 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { } else { #ifdef DEBUG if(!rank) - printf("\nStart to use %d states to create ACE operator for each k-point and spin.\n", sum_temp); + printf("\nStart to use %d states to create ACE operator for each k-point and spin.\n", Nstates_occ); #endif } // Xi, ACE operator - pSPARC->Xi_kpt = (double _Complex *) calloc(DMnd * sum_temp * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); + pSPARC->Xi_kpt = (double _Complex *) calloc(DMndsp * Nstates_occ * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); // Storage of ACE operator in kptcomm_topo pSPARC->Xi_kptcomm_topo_kpt = - (double _Complex *)calloc(pSPARC->Nd_d_kptcomm * sum_temp * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); + (double _Complex *)calloc(pSPARC->Nd_d_kptcomm * pSPARC->Nspinor_spincomm * Nstates_occ * pSPARC->Nkpts_kptcomm, sizeof(double _Complex)); assert(pSPARC->Xi_kpt != NULL && pSPARC->Xi_kptcomm_topo_kpt != NULL); + pSPARC->Nstates_occ = Nstates_occ; } - - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - Ns_occ = pSPARC->Nstates_occ[spn_i] = Ns_occ_temp[spn_i]; - if (Ns_occ < pSPARC->band_start_indx) - pSPARC->Nband_bandcomm_M[spn_i] = 0; - else { - pSPARC->Nband_bandcomm_M[spn_i] = min(pSPARC->Nband_bandcomm, Ns_occ - pSPARC->band_start_indx); - } + + if (Nstates_occ < pSPARC->band_start_indx) + pSPARC->Nband_bandcomm_M = 0; + else { + pSPARC->Nband_bandcomm_M = min(pSPARC->Nband_bandcomm, Nstates_occ - pSPARC->band_start_indx); } #if defined(USE_MKL) || defined(USE_SCALAPACK) @@ -1222,37 +1165,34 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { int nprow, npcol, myrow, mycol; // get coord of each process in original context Cblacs_gridinfo( pSPARC->ictxt_blacs, &nprow, &npcol, &myrow, &mycol ); - int ZERO = 0, mb, nb, llda, info; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - Ns_occ = pSPARC->Nstates_occ[spn_i]; - mb = max(1, Ns_occ); - nb = mb; - // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = mb; - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_M[spn_i], &Ns_occ, &Ns_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - pSPARC->nrows_M[spn_i] = numroc_( &Ns_occ, &mb, &myrow, &ZERO, &nprow); - pSPARC->ncols_M[spn_i] = numroc_( &Ns_occ, &nb, &mycol, &ZERO, &npcol); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_M[spn_i][i] = -1; - pSPARC->nrows_M[spn_i] = pSPARC->ncols_M[spn_i] = 0; - } + int ZERO = 0, mb, nb, llda, info; + mb = max(1, Nstates_occ); + nb = mb; + // nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only + // set up descriptor for storage of orbitals in ictxt_blacs (original) + llda = mb; + if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { + descinit_(pSPARC->desc_M, &Nstates_occ, &Nstates_occ, + &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); + pSPARC->nrows_M = numroc_( &Nstates_occ, &mb, &myrow, &ZERO, &nprow); + pSPARC->ncols_M = numroc_( &Nstates_occ, &nb, &mycol, &ZERO, &npcol); + } else { + for (i = 0; i < 9; i++) + pSPARC->desc_M[i] = -1; + pSPARC->nrows_M = pSPARC->ncols_M = 0; + } - // descriptor for Xi - mb = max(1, DMnd); - nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only - // set up descriptor for storage of orbitals in ictxt_blacs (original) - llda = max(1, DMnd); - if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { - descinit_(pSPARC->desc_Xi[spn_i], &DMnd, &Ns_occ, - &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); - } else { - for (i = 0; i < 9; i++) - pSPARC->desc_Xi[spn_i][i] = -1; - } + // descriptor for Xi + mb = max(1, DMnd); + nb = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // equal to ceil(Nstates/npband), for int only + // set up descriptor for storage of orbitals in ictxt_blacs (original) + llda = max(1, DMndsp); + if (pSPARC->bandcomm_index != -1 && pSPARC->dmcomm != MPI_COMM_NULL) { + descinit_(pSPARC->desc_Xi, &DMnd, &Nstates_occ, + &mb, &nb, &ZERO, &ZERO, &pSPARC->ictxt_blacs, &llda, &info); + } else { + for (i = 0; i < 9; i++) + pSPARC->desc_Xi[i] = -1; } #endif } @@ -1261,19 +1201,17 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC) { /** * @brief Gather orbitals shape vectors across blacscomm */ -void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) +void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex *vec) { if (pSPARC->blacscomm == MPI_COMM_NULL) return; - int i, grank, blacs_rank, blacs_size, DMnd; + int i, grank, blacs_rank, blacs_size; int sendcount, *recvcounts, *displs, NB; MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(pSPARC->blacscomm, &blacs_rank); MPI_Comm_size(pSPARC->blacscomm, &blacs_size); - - DMnd = pSPARC->Nd_d_dmcomm; - + if (blacs_size > 1) { recvcounts = (int*) malloc(sizeof(int)* blacs_size); displs = (int*) malloc(sizeof(int)* blacs_size); @@ -1283,7 +1221,7 @@ void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; displs[0] = 0; for (i = 0; i < blacs_size; i++){ - recvcounts[i] = (i < (Ncol / NB) ? NB : (i == (Ncol / NB) ? (Ncol % NB) : 0)) * DMnd; + recvcounts[i] = (i < (Ncol / NB) ? NB : (i == (Ncol / NB) ? (Ncol % NB) : 0)) * Nrow; if (i != (blacs_size-1)) displs[i+1] = displs[i] + recvcounts[i]; } @@ -1299,7 +1237,7 @@ void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) /** * @brief Gather orbitals shape vectors across kpt_bridge_comm */ -void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) +void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex *vec) { if (pSPARC->kpt_bridge_comm == MPI_COMM_NULL) return; @@ -1307,9 +1245,8 @@ void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) MPI_Comm_rank(pSPARC->kpt_bridge_comm, &kpt_bridge_rank); MPI_Comm_size(pSPARC->kpt_bridge_comm, &kpt_bridge_size); - int i, DMnd, size_k, sendcount, *recvcounts, *displs; - DMnd = pSPARC->Nd_d_dmcomm; - size_k = DMnd * Ncol; + int i, size_k, sendcount, *recvcounts, *displs; + size_k = Nrow * Ncol; recvcounts = (int*) malloc(sizeof(int)* kpt_bridge_size); displs = (int*) malloc(sizeof(int)* kpt_bridge_size); @@ -1329,38 +1266,14 @@ void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec) free(displs); } -/** - * @brief transfer orbitals in a cyclic rotation way to save memory - */ -void transfer_orbitals_blacscomm_kpt(SPARC_OBJ *pSPARC, double _Complex *sendbuff, double _Complex *recvbuff, int shift, MPI_Request *reqs) -{ - MPI_Comm blacscomm = pSPARC->blacscomm; - if (blacscomm == MPI_COMM_NULL) return; - int size, rank; - MPI_Comm_size(blacscomm, &size); - MPI_Comm_rank(blacscomm, &rank); - - int DMnd = pSPARC->Nd_d_dmcomm; - int Ns = pSPARC->Nstates; - int NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; // this is equal to ceil(Nstates/npband), for int inputs only - int srank = (rank-shift+size)%size; - int rrank = (rank-shift-1+size)%size; - int Nband_send = srank < (Ns / NB) ? NB : (srank == (Ns / NB) ? (Ns % NB) : 0); - int Nband_recv = rrank < (Ns / NB) ? NB : (rrank == (Ns / NB) ? (Ns % NB) : 0); - int rneighbor = (rank+1)%size; - int lneighbor = (rank-1+size)%size; - - MPI_Irecv(recvbuff, DMnd*Nband_recv, MPI_DOUBLE_COMPLEX, lneighbor, 111, blacscomm, &reqs[1]); - MPI_Isend(sendbuff, DMnd*Nband_send, MPI_DOUBLE_COMPLEX, rneighbor, 111, blacscomm, &reqs[0]); -} - /** * @brief transfer orbitals in a cyclic rotation way to save memory */ -void transfer_orbitals_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, - double _Complex *sendbuff, double _Complex *recvbuff, int shift, MPI_Request *reqs) +void transfer_orbitals_kptbridgecomm(SPARC_OBJ *pSPARC, + void *sendbuff, void *recvbuff, int shift, MPI_Request *reqs, int unit_size) { + assert(unit_size == sizeof(double) || unit_size == sizeof(double _Complex)); MPI_Comm kpt_bridge_comm = pSPARC->kpt_bridge_comm; if (kpt_bridge_comm == MPI_COMM_NULL) return; int size, rank; @@ -1378,8 +1291,13 @@ void transfer_orbitals_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int rneighbor = (rank+1)%size; int lneighbor = (rank-1+size)%size; - MPI_Irecv(recvbuff, size_k*Nkpt_hf_recv, MPI_DOUBLE_COMPLEX, lneighbor, 111, kpt_bridge_comm, &reqs[1]); - MPI_Isend(sendbuff, size_k*Nkpt_hf_send, MPI_DOUBLE_COMPLEX, rneighbor, 111, kpt_bridge_comm, &reqs[0]); + if (unit_size == sizeof(double)) { + MPI_Irecv(recvbuff, size_k*Nkpt_hf_recv, MPI_DOUBLE, lneighbor, 111, kpt_bridge_comm, &reqs[1]); + MPI_Isend(sendbuff, size_k*Nkpt_hf_send, MPI_DOUBLE, rneighbor, 111, kpt_bridge_comm, &reqs[0]); + } else { + MPI_Irecv(recvbuff, size_k*Nkpt_hf_recv, MPI_DOUBLE_COMPLEX, lneighbor, 111, kpt_bridge_comm, &reqs[1]); + MPI_Isend(sendbuff, size_k*Nkpt_hf_send, MPI_DOUBLE_COMPLEX, rneighbor, 111, kpt_bridge_comm, &reqs[0]); + } } @@ -1387,7 +1305,7 @@ void transfer_orbitals_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, - int ncol, double _Complex *psi, double _Complex *psi_storage, double *occ, double _Complex *Xi_kpt, int kpt_q, int shift, int Ns_occ) + int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, int kpt_q, int shift) { MPI_Comm blacscomm = pSPARC->blacscomm; if (blacscomm == MPI_COMM_NULL) return; @@ -1397,20 +1315,19 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, MPI_Comm_rank(blacscomm, &rank); MPI_Comm_rank(MPI_COMM_WORLD, &grank); - int i, j, k, kpt_k, Ns, dims[3], DMnd; - int num_rhs, count, loop, batch_num_rhs, NL, base, Nkpts_kptcomm, Nband, DMndNsocc; + int i, j, k, kpt_k, dims[3]; + int num_rhs, count, loop, batch_num_rhs, NL, base; int *rhs_list_i, *rhs_list_j, *rhs_list_k, *kpt_k_list, *kpt_q_list; double occ_j; double _Complex *rhs, *Vi, *Xi_kpt_ki; /******************************************************************************/ - Ns = pSPARC->Nstates; - DMnd = pSPARC->Nd_d_dmcomm; - dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; - DMndNsocc = DMnd * Ns_occ; - Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; - Nband = pSPARC->Nband_bandcomm; - int size_k = DMnd * Nband; + int DMnd = pSPARC->Nd_d_dmcomm; + int Ns = pSPARC->Nstates; + dims[0] = pSPARC->npNdx; dims[1] = pSPARC->npNdy; dims[2] = pSPARC->npNdz; + int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; + int size_k = ldp * pSPARC->Nband_bandcomm; + int size_k_xi = ldxi * pSPARC->Nstates_occ; int source = (rank-shift+size)%size; int NB = (Ns - 1) / pSPARC->npband + 1; // this is equal to ceil(Nstates/npband), for int inputs only @@ -1476,10 +1393,10 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, kpt_k_list[count-base] = kpt_k + pSPARC->kpt_start_indx; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*DMnd]) * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; } else { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp + kpt_k*size_k]; } } @@ -1491,13 +1408,13 @@ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, kpt_k = rhs_list_k[count]; // k-point indx of k vector occ_j = occ[j+band_start_indx_source]; - Xi_kpt_ki = Xi_kpt + pSPARC->band_start_indx * DMnd + kpt_k*DMndNsocc; + Xi_kpt_ki = Xi_kpt + pSPARC->band_start_indx * ldxi + kpt_k*size_k_xi; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) - Xi_kpt_ki[k + i*DMnd] -= pSPARC->kptWts_hf * occ_j * psi_storage[k + j*DMnd] * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * psi_storage[k + j*ldps] * Vi[k + (count-base)*DMnd] / pSPARC->dV; } else { for (k = 0; k < DMnd; k++) - Xi_kpt_ki[k + i*DMnd] -= pSPARC->kptWts_hf * occ_j * conj(psi_storage[k + j*DMnd]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; + Xi_kpt_ki[k + i*ldxi] -= pSPARC->kptWts_hf * occ_j * conj(psi_storage[k + j*ldps]) * Vi[k + (count-base)*DMnd] / pSPARC->dV; } } } diff --git a/src/xc/exx/exactExchangePressure.c b/src/xc/exx/exactExchangePressure.c index 6a150e5e..e3206307 100644 --- a/src/xc/exx/exactExchangePressure.c +++ b/src/xc/exx/exactExchangePressure.c @@ -22,7 +22,7 @@ #include "exactExchangePressure.h" #include "gradVecRoutines.h" #include "gradVecRoutinesKpt.h" - +#include "tools.h" #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -48,8 +48,8 @@ void Calculate_exact_exchange_pressure(SPARC_OBJ *pSPARC) { void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int grank, rank, size, spn_i; - int Ns, Nband, DMnd, psi_shift, occ_outer_shift, psi_outer_shift, mflag; + int grank, rank, size; + int Ns, DMnd, mflag; double *psi_outer, *occ_outer, *psi, pres_exx; MPI_Comm comm = pSPARC->dmcomm; @@ -58,8 +58,8 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) MPI_Comm_size(comm, &size); DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - Nband = pSPARC->Nband_bandcomm; mflag = pSPARC->EXXDiv_Flag; /********************************************************************/ @@ -74,19 +74,16 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) } pres_exx = 0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { if (pSPARC->ACEFlag == 0) { - psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; - occ_outer_shift = Ns * pSPARC->Nkpts_sym; - psi_outer_shift = DMnd * pSPARC->Nkpts_hf_red * Ns; - psi = pSPARC->Xorb + spn_i * psi_shift; - psi_outer = pSPARC->psi_outer + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - Calculate_exact_exchange_pressure_linear_nonACE(pSPARC, psi_outer, psi, occ_outer, &pres_exx); + psi = pSPARC->Xorb + spinor * DMnd; + psi_outer = pSPARC->psi_outer + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns) : pSPARC->occ_outer; + Calculate_exact_exchange_pressure_linear_nonACE(pSPARC, psi_outer, DMndsp, psi, DMnd, occ_outer, &pres_exx); } else { - psi = pSPARC->Xorb + spn_i * DMnd * Nband; - occ_outer = pSPARC->occ + spn_i * Ns; - Calculate_exact_exchange_pressure_linear_ACE(pSPARC, psi, occ_outer, &pres_exx); + psi = pSPARC->Xorb + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + Calculate_exact_exchange_pressure_linear_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); } } @@ -121,10 +118,10 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC) * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_linear_nonACE(SPARC_OBJ *pSPARC, - double *psi_outer, double *occ, double *psi, double *pres_exx) + double *psi_outer, int ldpo, double *psi, int ldp, double *occ, double *pres_exx) { solve_allpair_poissons_equation_pressure(pSPARC, - psi_outer, psi, occ, pSPARC->Nstates, 0, pres_exx); + psi_outer, ldpo, psi, ldp, occ, pSPARC->Nstates, 0, pres_exx); } @@ -132,7 +129,7 @@ void Calculate_exact_exchange_pressure_linear_nonACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, - double *psi, double *occ, double *pres_exx) + double *psi, int ldp, double *occ, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; @@ -143,6 +140,7 @@ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, MPI_Comm_rank(MPI_COMM_WORLD, &grank); DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; reps = pSPARC->npband - 1; NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; Ns = pSPARC->Nstates; @@ -164,19 +162,27 @@ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, band_start_indx_source = source * NB; if (rep == 0) { if (reps > 0) { - transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs); + if (DMnd != DMndsp) { + copy_mat_blk(sizeof(double), psi, DMndsp, DMnd, pSPARC->Nband_bandcomm, psi_storage2, DMnd); + transfer_orbitals_blacscomm(pSPARC, psi_storage2, psi_storage1, rep, reqs, sizeof(double)); + sendbuff = psi_storage2; + } else { + transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs, sizeof(double)); + sendbuff = psi; + } + } else { + sendbuff = psi; } - sendbuff = psi; } else { MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); // first gather the orbitals in the rotation way sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; if (rep != reps) { - transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs); + transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs, sizeof(double)); } } - solve_allpair_poissons_equation_pressure(pSPARC, sendbuff, psi, occ, + solve_allpair_poissons_equation_pressure(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, Nband_source, band_start_indx_source, pres_exx); } @@ -190,7 +196,7 @@ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange pressure */ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, - double *psi_storage, double *psi, double *occ, int Nband_source, + double *psi_storage, int ldps, double *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; @@ -249,7 +255,7 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp]; } } @@ -281,8 +287,8 @@ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int grank, rank, size, spn_i; - int Ns, Nband, DMnd, mflag; + int grank, rank, size; + int Ns, DMnd, mflag; double *occ_outer, pres_exx; double _Complex *psi_outer, *psi; MPI_Comm comm = pSPARC->dmcomm; @@ -292,8 +298,8 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) MPI_Comm_size(comm, &size); DMnd = pSPARC->Nd_d_dmcomm; - Ns = pSPARC->Nstates; - Nband = pSPARC->Nband_bandcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; + Ns = pSPARC->Nstates; mflag = pSPARC->EXXDiv_Flag; /********************************************************************/ mflag = pSPARC->EXXDiv_Flag; @@ -308,25 +314,19 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) } pres_exx = 0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { if (pSPARC->ACEFlag == 0) { - int psi_outer_shift = DMnd * Ns * pSPARC->Nkpts_hf_red; - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; - int occ_outer_shift = Ns * pSPARC->Nkpts_sym; - - psi_outer = pSPARC->psi_outer_kpt + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; + psi_outer = pSPARC->psi_outer_kpt + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns * pSPARC->Nkpts_sym) : pSPARC->occ_outer; + psi = pSPARC->Xorb_kpt + spinor * DMnd; - Calculate_exact_exchange_pressure_kpt_nonACE(pSPARC, psi_outer, occ_outer, psi, &pres_exx); + Calculate_exact_exchange_pressure_kpt_nonACE(pSPARC, psi_outer, DMndsp, psi, DMndsp, occ_outer, &pres_exx); } else { - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; int occ_outer_shift = Ns * pSPARC->Nkpts_sym; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; + psi = pSPARC->Xorb_kpt + spinor * DMnd; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; - - Calculate_exact_exchange_pressure_kpt_ACE(pSPARC, psi, occ_outer, &pres_exx); + Calculate_exact_exchange_pressure_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, &pres_exx); } } @@ -364,15 +364,14 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC) * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_kpt_nonACE(SPARC_OBJ *pSPARC, - double _Complex *psi_outer, double *occ_outer, double _Complex *psi, double *pres_exx) + double _Complex *psi_outer, int ldpo, double _Complex *psi, int ldp, double *occ_outer, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int k, kpt_q; - int Ns, DMnd, size_k_, count; + int Ns, size_k_, count; - DMnd = pSPARC->Nd_d_dmcomm; Ns = pSPARC->Nstates; - size_k_ = Ns * DMnd; + size_k_ = Ns * ldpo; /********************************************************************/ for (k = 0; k < pSPARC->Nkpts_hf_red; k++) { @@ -380,8 +379,8 @@ void Calculate_exact_exchange_pressure_kpt_nonACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_pressure_kpt(pSPARC, psi_outer + k*size_k_, - psi, occ_outer, Ns, 0, kpt_q, pres_exx); + solve_allpair_poissons_equation_pressure_kpt(pSPARC, psi_outer + k*size_k_, ldpo, + psi, ldp, occ_outer, Ns, 0, kpt_q, pres_exx); } } } @@ -390,10 +389,10 @@ void Calculate_exact_exchange_pressure_kpt_nonACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, double *pres_exx) + double _Complex *psi, int ldp, double *occ_outer, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, k, grank, kpt_q; + int k, grank, kpt_q; int Ns, DMnd, Nband, NB, size_k, count, rep_kpt, rep_band; int source, Nband_source, band_start_indx_source; double _Complex *psi_storage1_kpt, *psi_storage2_kpt, *psi_storage1_band, *psi_storage2_band; @@ -406,7 +405,8 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, DMnd = pSPARC->Nd_d_dmcomm; Ns = pSPARC->Nstates; Nband = pSPARC->Nband_bandcomm; - size_k = Nband * DMnd; + size_k = Nband * ldp; + int size_k_ps = DMnd * Nband; NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; /********************************************************************/ @@ -435,8 +435,7 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, count = 0; for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { if (!pSPARC->kpthf_flag_kptcomm[k]) continue; - for (i = 0; i < size_k; i++) - psi_storage1_kpt[i + count * size_k] = psi[i + k * size_k]; + copy_mat_blk(sizeof(double _Complex), psi + k*size_k, ldp, DMnd, Nband, psi_storage1_kpt + count*size_k_ps, DMnd); count ++; } if (reps_band > 0) { @@ -452,14 +451,14 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, sendbuff_kpt = psi_storage1_kpt; if (reps_kpt > 0) { recvbuff_kpt = psi_storage2_kpt; - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } else { MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; if (rep_kpt != reps_kpt) { - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } @@ -474,17 +473,17 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, for (rep_band = 0; rep_band <= reps_band; rep_band++) { // transfer the orbitals in the rotation way across blacscomm if (rep_band == 0) { - sendbuff_band = sendbuff_kpt + k*size_k; + sendbuff_band = sendbuff_kpt + k*size_k_ps; if (reps_band > 0) { recvbuff_band = psi_storage1_band; - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } } else { MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; if (rep_band != reps_band) { - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } } @@ -495,8 +494,8 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_pressure_kpt(pSPARC, sendbuff_band, - psi, occ_outer, Nband_source, band_start_indx_source, kpt_q, pres_exx); + solve_allpair_poissons_equation_pressure_kpt(pSPARC, sendbuff_band, DMnd, + psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_q, pres_exx); } } } @@ -514,8 +513,8 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, /** * @brief Calculate Exact Exchange pressure */ -void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, - double _Complex *psi, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx) +void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int i, j, k, ll, grank, rank, size, kpt_k; @@ -529,7 +528,7 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com int Nband = pSPARC->Nband_bandcomm; int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ - int size_k = DMnd * Nband; + int size_k = ldp * Nband; MPI_Comm_rank(MPI_COMM_WORLD, &grank); MPI_Comm_rank(comm, &rank); @@ -592,10 +591,10 @@ void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Com kpt_q_list[count-base] = kpt_q; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*DMnd]) * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; } else { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp + kpt_k*size_k]; } } diff --git a/src/xc/exx/exactExchangeStress.c b/src/xc/exx/exactExchangeStress.c index cdb7cd69..52762e06 100644 --- a/src/xc/exx/exactExchangeStress.c +++ b/src/xc/exx/exactExchangeStress.c @@ -23,7 +23,7 @@ #include "gradVecRoutines.h" #include "gradVecRoutinesKpt.h" #include "stress.h" - +#include "tools.h" #define max(a,b) ((a)>(b)?(a):(b)) #define min(a,b) ((a)<(b)?(a):(b)) @@ -48,14 +48,14 @@ void Calculate_exact_exchange_stress(SPARC_OBJ *pSPARC) { void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, grank, rank, size, spn_i; - int Ns, Nband, DMnd, psi_shift, occ_outer_shift, psi_outer_shift, mflag; + int i, j, grank, rank, size, spinor; + int Ns, DMnd, mflag; double *psi_outer, *occ_outer, *psi, stress_exx[7]; MPI_Comm comm; DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - Nband = pSPARC->Nband_bandcomm; comm = pSPARC->dmcomm; mflag = pSPARC->EXXDiv_Flag; /********************************************************************/ @@ -65,19 +65,16 @@ void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC) MPI_Comm_rank(comm, &rank); MPI_Comm_size(comm, &size); - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - if (pSPARC->ACEFlag == 0) { - psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; - occ_outer_shift = Ns * pSPARC->Nkpts_sym; - psi_outer_shift = DMnd * pSPARC->Nkpts_hf_red * Ns; - psi = pSPARC->Xorb + spn_i * psi_shift; - psi_outer = pSPARC->psi_outer + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - Calculate_exact_exchange_stress_linear_nonACE(pSPARC, psi_outer, psi, occ_outer, stress_exx); + for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + if (pSPARC->ACEFlag == 0) { + psi = pSPARC->Xorb + spinor * DMnd; + psi_outer = pSPARC->psi_outer + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns) : pSPARC->occ_outer; + Calculate_exact_exchange_stress_linear_nonACE(pSPARC, psi_outer, DMndsp, psi, DMndsp, occ_outer, stress_exx); } else { - psi = pSPARC->Xorb + spn_i * DMnd * Nband; - occ_outer = pSPARC->occ + spn_i * Ns; - Calculate_exact_exchange_stress_linear_ACE(pSPARC, psi, occ_outer, stress_exx); + psi = pSPARC->Xorb + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + Calculate_exact_exchange_stress_linear_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); } } @@ -173,10 +170,10 @@ if(!grank) { * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_linear_nonACE(SPARC_OBJ *pSPARC, - double *psi_outer, double *psi, double *occ_outer, double *stress_exx) + double *psi_outer, int ldpo, double *psi, int ldp, double *occ_outer, double *stress_exx) { solve_allpair_poissons_equation_stress(pSPARC, - psi_outer, psi, occ_outer, pSPARC->Nstates, 0, stress_exx); + psi_outer, ldpo, psi, ldp, occ_outer, pSPARC->Nstates, 0, stress_exx); } @@ -184,7 +181,7 @@ void Calculate_exact_exchange_stress_linear_nonACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, - double *psi, double *occ, double *stress_exx) + double *psi, int ldp, double *occ, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int grank, DMnd, rep, reps, NB, Ns, source, Nband_source, band_start_indx_source; @@ -194,6 +191,7 @@ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, MPI_Comm_rank(MPI_COMM_WORLD, &grank); DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; reps = pSPARC->npband - 1; NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; Ns = pSPARC->Nstates; @@ -215,19 +213,27 @@ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, band_start_indx_source = source * NB; if (rep == 0) { if (reps > 0) { - transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs); + if (DMnd != DMndsp) { + copy_mat_blk(sizeof(double), psi, DMndsp, DMnd, pSPARC->Nband_bandcomm, psi_storage2, DMnd); + transfer_orbitals_blacscomm(pSPARC, psi_storage2, psi_storage1, rep, reqs, sizeof(double)); + sendbuff = psi_storage2; + } else { + transfer_orbitals_blacscomm(pSPARC, psi, psi_storage1, rep, reqs, sizeof(double)); + sendbuff = psi; + } + } else { + sendbuff = psi; } - sendbuff = psi; } else { MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); // first gather the orbitals in the rotation way sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; if (rep != reps) { - transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs); + transfer_orbitals_blacscomm(pSPARC, sendbuff, recvbuff, rep, reqs, sizeof(double)); } } - solve_allpair_poissons_equation_stress(pSPARC, sendbuff, psi, occ, + solve_allpair_poissons_equation_stress(pSPARC, sendbuff, DMnd, psi, DMndsp, occ, Nband_source, band_start_indx_source, stress_exx); } @@ -241,7 +247,7 @@ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange stress */ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, - double *psi_storage, double *psi, double *occ, int Nband_source, + double *psi_storage, int ldps, double *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; @@ -311,7 +317,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, i = rhs_list_i[count]; j = rhs_list_j[count]; for (k = 0; k < DMnd; k++) { - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp]; } } @@ -319,8 +325,8 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, poissonSolve(pSPARC, rhs, pSPARC->pois_FFT_const_stress, count-base, DMnd, dims, phi, comm); // component (1,1) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, Drhs, 0, comm); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, Dphi_1, 0, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, DMnd, Drhs, DMnd, 0, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, DMnd, Dphi_1, DMnd, 0, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -335,7 +341,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, } // component (1,2) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, Dphi_1, 1, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, DMnd, Dphi_1, DMnd, 1, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -350,7 +356,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, } // component (1,3) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, Dphi_2, 2, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, phi, DMnd, Dphi_2, DMnd, 2, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -365,7 +371,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, } // component (2,2) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, Drhs, 1, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, DMnd, Drhs, DMnd, 1, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -394,7 +400,7 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, } // component (3,3) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, Drhs, 2, comm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, count-base, 0.0, rhs, DMnd, Drhs, DMnd, 2, comm); for (count = base; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { i = rhs_list_i[count]; j = rhs_list_j[count]; @@ -440,8 +446,8 @@ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, void Calculate_exact_exchange_stress_kpt(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, j, grank, rank, size, spn_i; - int Ns, Nband, DMnd, mflag; + int i, j, grank, rank, size; + int Ns, DMnd, mflag; double *occ_outer, stress_exx[7]; double _Complex *psi_outer, *psi; MPI_Comm comm = pSPARC->dmcomm; @@ -451,31 +457,25 @@ void Calculate_exact_exchange_stress_kpt(SPARC_OBJ *pSPARC) MPI_Comm_size(comm, &size); DMnd = pSPARC->Nd_d_dmcomm; + int DMndsp = DMnd * pSPARC->Nspinor_spincomm; Ns = pSPARC->Nstates; - Nband = pSPARC->Nband_bandcomm; mflag = pSPARC->EXXDiv_Flag; /********************************************************************/ for (i = 0; i < 7; i++) stress_exx[i] = 0.0; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { + for (int spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { if (pSPARC->ACEFlag == 0) { - int psi_outer_shift = DMnd * Ns * pSPARC->Nkpts_hf_red; - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; - int occ_outer_shift = Ns * pSPARC->Nkpts_sym; - - psi_outer = pSPARC->psi_outer_kpt + spn_i * psi_outer_shift; - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; + psi_outer = pSPARC->psi_outer_kpt + spinor * DMnd; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * Ns * pSPARC->Nkpts_sym) : pSPARC->occ_outer; + psi = pSPARC->Xorb_kpt + spinor * DMnd; - Calculate_exact_exchange_stress_kpt_nonACE(pSPARC, psi_outer, occ_outer, psi, stress_exx); + Calculate_exact_exchange_stress_kpt_nonACE(pSPARC, psi_outer, DMndsp, psi, DMndsp, occ_outer, stress_exx); } else { - int psi_shift = DMnd * Nband * pSPARC->Nkpts_kptcomm; int occ_outer_shift = Ns * pSPARC->Nkpts_sym; - - occ_outer = pSPARC->occ_outer + spn_i * occ_outer_shift; - psi = pSPARC->Xorb_kpt + spn_i * psi_shift; + occ_outer = (pSPARC->spin_typ == 1) ? (pSPARC->occ_outer + spinor * occ_outer_shift) : pSPARC->occ_outer; + psi = pSPARC->Xorb_kpt + spinor * DMnd; - Calculate_exact_exchange_stress_kpt_ACE(pSPARC, psi, occ_outer, stress_exx); + Calculate_exact_exchange_stress_kpt_ACE(pSPARC, psi, DMndsp, occ_outer, stress_exx); } } @@ -576,15 +576,14 @@ if(!grank) { * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_kpt_nonACE(SPARC_OBJ *pSPARC, - double _Complex *psi_outer, double *occ_outer, double _Complex *psi, double *stress_exx) + double _Complex *psi_outer, int ldpo, double _Complex *psi, int ldp, double *occ_outer, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int k, grank, kpt_q; - int Ns, DMnd, size_k_, count; + int Ns, size_k_, count; - DMnd = pSPARC->Nd_d_dmcomm; Ns = pSPARC->Nstates; - size_k_ = Ns * DMnd; + size_k_ = Ns * ldpo; /********************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &grank); @@ -594,8 +593,8 @@ void Calculate_exact_exchange_stress_kpt_nonACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_stress_kpt(pSPARC, psi_outer + k*size_k_, - psi, occ_outer, Ns, 0, kpt_q, stress_exx); + solve_allpair_poissons_equation_stress_kpt(pSPARC, psi_outer + k*size_k_, ldpo, + psi, ldp, occ_outer, Ns, 0, kpt_q, stress_exx); } } } @@ -605,10 +604,10 @@ void Calculate_exact_exchange_stress_kpt_nonACE(SPARC_OBJ *pSPARC, * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, double *stress_exx) + double _Complex *psi, int ldp, double *occ_outer, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, k, grank, kpt_q; + int k, grank, kpt_q; int Ns, DMnd, Nband, NB, size_k, count, rep_kpt, rep_band; int source, Nband_source, band_start_indx_source; double _Complex *psi_storage1_kpt, *psi_storage2_kpt, *psi_storage1_band, *psi_storage2_band; @@ -620,7 +619,8 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, DMnd = pSPARC->Nd_d_dmcomm; Ns = pSPARC->Nstates; Nband = pSPARC->Nband_bandcomm; - size_k = Nband * DMnd; + size_k = Nband * ldp; + int size_k_ps = DMnd * Nband; NB = (pSPARC->Nstates - 1) / pSPARC->npband + 1; /********************************************************************/ @@ -649,8 +649,7 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, count = 0; for (k = 0; k < pSPARC->Nkpts_kptcomm; k++) { if (!pSPARC->kpthf_flag_kptcomm[k]) continue; - for (i = 0; i < size_k; i++) - psi_storage1_kpt[i + count * size_k] = psi[i + k * size_k]; + copy_mat_blk(sizeof(double _Complex), psi + k*size_k, ldp, DMnd, Nband, psi_storage1_kpt + count*size_k_ps, DMnd); count ++; } if (reps_band > 0) { @@ -666,14 +665,14 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, sendbuff_kpt = psi_storage1_kpt; if (reps_kpt > 0) { recvbuff_kpt = psi_storage2_kpt; - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } else { MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; if (rep_kpt != reps_kpt) { - transfer_orbitals_kptbridgecomm_kpt(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt); + transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } @@ -688,17 +687,17 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, for (rep_band = 0; rep_band <= reps_band; rep_band++) { // transfer the orbitals in the rotation way across blacscomm if (rep_band == 0) { - sendbuff_band = sendbuff_kpt + k*size_k; + sendbuff_band = sendbuff_kpt + k*size_k_ps; if (reps_band > 0) { recvbuff_band = psi_storage1_band; - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } } else { MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; if (rep_band != reps_band) { - transfer_orbitals_blacscomm_kpt(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band); + transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } } @@ -709,8 +708,8 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, for (count = 0; count < counts; count++) { kpt_q = pSPARC->kpthfred2kpthf[k_indx][count+1]; // solve poisson's equations - solve_allpair_poissons_equation_stress_kpt(pSPARC, sendbuff_band, - psi, occ_outer, Nband_source, band_start_indx_source, kpt_q, stress_exx); + solve_allpair_poissons_equation_stress_kpt(pSPARC, sendbuff_band, DMnd, + psi, ldp, occ_outer, Nband_source, band_start_indx_source, kpt_q, stress_exx); } } } @@ -728,8 +727,8 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, /** * @brief Calculate Exact Exchange stress */ -void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, - double _Complex *psi, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx) +void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx) { if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; int i, j, k, ll, grank, rank, size, n, kpt_k; @@ -743,7 +742,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl int Nband = pSPARC->Nband_bandcomm; int Nkpts_kptcomm = pSPARC->Nkpts_kptcomm; ll = pSPARC->kpthf_ind[kpt_q]; // ll w.r.t. Nkpts_sym, for occ - int size_k = DMnd * Nband; + int size_k = ldp * Nband; /********************************************************************/ MPI_Comm_rank(MPI_COMM_WORLD, &grank); @@ -815,10 +814,10 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl kpt_q_list[count-base] = kpt_q; if (pSPARC->kpthf_pn[kpt_q] == 1) { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*DMnd]) * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = conj(psi_storage[k + j*ldps]) * psi[k + i*ldp + kpt_k*size_k]; } else { for (k = 0; k < DMnd; k++) - rhs[k + (count-base)*DMnd] = psi_storage[k + j*DMnd] * psi[k + i*DMnd + kpt_k*size_k]; + rhs[k + (count-base)*DMnd] = psi_storage[k + j*ldps] * psi[k + i*ldp + kpt_k*size_k]; } } @@ -829,9 +828,9 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (n = 0; n < count-base; n++) { kpt_vec = pSPARC->k1[kpt_k_list[n]] - pSPARC->k1_hf[kpt_q_list[n]]; // calculate gradients of rhs - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, Drhs+n*DMnd, 0, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 0, &kpt_vec, comm); // calculate gradients of phi - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, Dphi_1+n*DMnd, 0, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, DMnd, Dphi_1+n*DMnd, DMnd, 0, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -852,7 +851,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (n = 0; n < count-base; n++) { kpt_vec = pSPARC->k2[kpt_k_list[n]] - pSPARC->k2_hf[kpt_q_list[n]]; // calculate gradients of phi - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, Dphi_1+n*DMnd, 1, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, DMnd, Dphi_1+n*DMnd, DMnd, 1, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -873,7 +872,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (n = 0; n < count-base; n++) { kpt_vec = pSPARC->k3[kpt_k_list[n]] - pSPARC->k3_hf[kpt_q_list[n]]; // calculate gradients of phi - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, Dphi_2+n*DMnd, 2, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, phi+n*DMnd, DMnd, Dphi_2+n*DMnd, DMnd, 2, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -894,7 +893,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (n = 0; n < count-base; n++) { kpt_vec = pSPARC->k2[kpt_k_list[n]] - pSPARC->k2_hf[kpt_q_list[n]]; // calculate gradients of rhs - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, Drhs+n*DMnd, 1, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 1, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { @@ -930,7 +929,7 @@ void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Compl for (n = 0; n < count-base; n++) { kpt_vec = pSPARC->k3[kpt_k_list[n]] - pSPARC->k3_hf[kpt_q_list[n]]; // calculate gradients of rhs - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, Drhs+n*DMnd, 2, &kpt_vec, comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, 1, 0.0, rhs+n*DMnd, DMnd, Drhs+n*DMnd, DMnd, 2, &kpt_vec, comm); } for (count = batch_num_rhs*loop; count < min(batch_num_rhs*(loop+1),num_rhs); count++) { diff --git a/src/xc/exx/include/exactExchange.h b/src/xc/exx/include/exactExchange.h index a3740271..9afcc989 100644 --- a/src/xc/exx/include/exactExchange.h +++ b/src/xc/exx/include/exactExchange.h @@ -25,7 +25,7 @@ void Exact_Exchange_loop(SPARC_OBJ *pSPARC); * * This function basically prepares different variables for kptcomm_topo and dmcomm */ -void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, double *Hx, int spn_i, MPI_Comm comm); +void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, double *Hx, int ldhx, int spin, MPI_Comm comm); /** * @brief Evaluate Exact Exchange potential using non-ACE operator @@ -39,8 +39,8 @@ void exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, * @param Hx Result of Hx plus fock operator times X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, int DMnd, int *dims, - double *occ_outer, double *psi_outer, double *Hx, MPI_Comm comm); +void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ldx, int ncol, int DMnd, int *dims, + double *occ_outer, double *psi_outer, int ldpo, double *Hx, int ldhx, MPI_Comm comm); /** * @brief Evaluate Exact Exchange potential using ACE operator @@ -53,8 +53,8 @@ void evaluate_exact_exchange_potential(SPARC_OBJ *pSPARC, double *X, int ncol, i * @param spin Local spin index * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, - double *X, int ncol, int DMnd, double *Xi, double *Hx, int spin, MPI_Comm comm); +void evaluate_exact_exchange_potential_ACE(SPARC_OBJ *pSPARC, double *X, int ldx, + int ncol, int DMnd, double *Xi, int ldxi, double *Hx, int ldhx, MPI_Comm comm); /** * @brief Evaluate Exact Exchange Energy @@ -70,24 +70,6 @@ void evaluate_exact_exchange_energy(SPARC_OBJ *pSPARC); void poissonSolve(SPARC_OBJ *pSPARC, double *rhs, double *pois_FFT_const, int ncol, int DMnd, int *dims, double *Vi, MPI_Comm comm); -/** - * @brief Rearrange Vi after receiving from root comm - * - * Vi was ordered in continuous way and now is ordered in block-separated way - * Note: using unit_size to control whether it's double or double _Complex - */ -void rearrange_Vi(void *Vi_full, int ncol, int **DMVertices, int size_comm, - int Nx, int Ny, int Nd, void *Vi_full_order, int unit_size); - -/** - * @brief Rearrange rhs after receiving from other comms - * - * Vi was ordered in block-separated way and now is ordered in continuous way - * Note: using unit_size to control whether it's double or double _Complex - */ -void rearrange_rhs(void *rhs_full, int ncol, int **DMVertices, int *displs, int size_comm, - int Nx, int Ny, int Nd, void *rhs_full_order, int unit_size); - /** * @brief preprocessing RHS of Poisson's equation depends on the method for Exact Exchange */ @@ -114,13 +96,6 @@ void pois_linearsolver(SPARC_OBJ *pSPARC, double *rhs_loc_order, int ncolp, doub */ void MultipoleExpansion_phi_local(SPARC_OBJ *pSPARC, double *rhs, double *d_cor, int Nd, int ncolp); -/** - * @brief Transfer vectors from dmcomm to kptcomm_topo for Lancozs algorithm - * - * Used to transfer psi_outer in case of no-ACE method and transfer - * Xi (of ACE operator) in case of ACE method from dmcomm to kptcomm_topo - */ -void Transfer_dmcomm_to_kptcomm_topo(SPARC_OBJ *pSPARC, int ncols, double *psi_outer, double *psi_outer_kptcomm); /** * @brief Gather psi_outers in other bandcomms @@ -141,27 +116,27 @@ void allocate_ACE(SPARC_OBJ *pSPARC); * Due to the symmetry of ACE operator, only half Poisson's * equations need to be solved. */ -void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, int spn_i, double *Xi); +void ACE_operator(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi); /** * @brief Gather orbitals shape vectors across blacscomm */ -void gather_blacscomm(SPARC_OBJ *pSPARC, int Ncol, double *vec); +void gather_blacscomm(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double *vec); /** * @brief Solve half of poissons equation locally and apply to Xi */ -void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, double *occ, double *Xi); +void solve_half_local_poissons_equation_apply2Xi(SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *occ, double *Xi, int ldxi); /** * @brief transfer orbitals in a cyclic rotation way to save memory */ -void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, double *sendbuff, double *recvbuff, int shift, MPI_Request *reqs); +void transfer_orbitals_blacscomm(SPARC_OBJ *pSPARC, void *sendbuff, void *recvbuff, int shift, MPI_Request *reqs, int unit_size); /** * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi( - SPARC_OBJ *pSPARC, int ncol, double *psi, double *psi_storage, double *occ, double *Xi, int shift, int Ns_occ); + SPARC_OBJ *pSPARC, int ncol, double *psi, int ldp, double *psi_storage, int ldps, double *occ, double *Xi, int ldxi, int shift); #endif // EXACTEXCHANGEPOTENTIAL_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangeKpt.h b/src/xc/exx/include/exactExchangeKpt.h index a8d14a28..b2f606bc 100644 --- a/src/xc/exx/include/exactExchangeKpt.h +++ b/src/xc/exx/include/exactExchangeKpt.h @@ -23,7 +23,7 @@ * for each k-point. */ void ACE_operator_kpt(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, int spn_i, double _Complex *Xi_kpt); + double _Complex *psi, double *occ_outer, double _Complex *Xi_kpt); /** @@ -32,7 +32,7 @@ void ACE_operator_kpt(SPARC_OBJ *pSPARC, * This function basically prepares different variables for kptcomm_topo and dmcomm */ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, - double _Complex *X, int ncol, int DMnd, double _Complex *Hx, int spin, int kpt, MPI_Comm comm); + double _Complex *X, int ldx, int ncol, int DMnd, double _Complex *Hx, int ldhx, int spin, int kpt, MPI_Comm comm); /** @@ -48,9 +48,9 @@ void exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, * @param kpt_k Local index of each k-point * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ -void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, +void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X, int ldx, int ncol, int DMnd, int *dims, double *occ_outer, - double _Complex *psi_outer, double _Complex *Hx, int kpt_k, MPI_Comm comm); + double _Complex *psi_outer, int ldpo, double _Complex *Hx, int ldhx, int kpt_k, MPI_Comm comm); /** @@ -65,8 +65,8 @@ void evaluate_exact_exchange_potential_kpt(SPARC_OBJ *pSPARC, double _Complex *X * @param comm Communicator where the operation happens. dmcomm or kptcomm_topo */ void evaluate_exact_exchange_potential_ACE_kpt(SPARC_OBJ *pSPARC, - double _Complex *X, int ncol, int DMnd, double _Complex *Xi, - double _Complex *Hx, int spin, int kpt, MPI_Comm comm); + double _Complex *X, int ldx, int ncol, int DMnd, double _Complex *Xi, int ldxi, + double _Complex *Hx, int ldhx, int kpt, MPI_Comm comm); /** @@ -102,14 +102,6 @@ void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs_loc_order, double *poi int ncolp, double _Complex *Vi_loc, int *kpt_k_list, int *kpt_q_list); -/** - * @brief Transfer complex vectors from dmcomm to kptcomm_topo for Lancozs algorithm - * - * Used to transfer psi_outer_kpt in case of no-ACE method and transfer - * Xi_kpt (of ACE operator) in case of ACE method from dmcomm to kptcomm_topo - */ -void Transfer_dmcomm_to_kptcomm_topo_complex(SPARC_OBJ *pSPARC, int ncols, double _Complex *psi_outer_kpt, double _Complex *psi_outer_kptcomm_topo_kpt); - /** * @brief Gather psi_outer_kpt and occupations in other bandcomms and kptcomms @@ -140,29 +132,23 @@ void allocate_ACE_kpt(SPARC_OBJ *pSPARC); /** * @brief Gather orbitals shape vectors across blacscomm */ -void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec); +void gather_blacscomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex *vec); /** * @brief Gather orbitals shape vectors across kpt_bridge_comm */ -void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Ncol, double _Complex *vec); - -/** - * @brief transfer orbitals in a cyclic rotation way to save memory - */ -void transfer_orbitals_blacscomm_kpt(SPARC_OBJ *pSPARC, - double _Complex *sendbuff, double _Complex *recvbuff, int shift, MPI_Request *reqs); +void gather_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, int Nrow, int Ncol, double _Complex *vec); /** * @brief transfer orbitals in a cyclic rotation way to save memory */ -void transfer_orbitals_kptbridgecomm_kpt(SPARC_OBJ *pSPARC, - double _Complex *sendbuff, double _Complex *recvbuff, int shift, MPI_Request *reqs); +void transfer_orbitals_kptbridgecomm(SPARC_OBJ *pSPARC, + void *sendbuff, void *recvbuff, int shift, MPI_Request *reqs, int unit_size); /** * @brief Sovle all pair of poissons equations by remote orbitals and apply to Xi */ void solve_allpair_poissons_equation_apply2Xi_kpt(SPARC_OBJ *pSPARC, - int ncol, double _Complex *psi, double _Complex *psi_storage, double *occ, double _Complex *Xi_kpt, int kpt_q, int shift, int Ns_occ); + int ncol, double _Complex *psi, int ldp, double _Complex *psi_storage, int ldps, double *occ, double _Complex *Xi_kpt, int ldxi, int kpt_q, int shift); #endif // EXACTEXCHANGEPOTENTIAL_KPT_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangePressure.h b/src/xc/exx/include/exactExchangePressure.h index ddf202ad..ed5d6a51 100644 --- a/src/xc/exx/include/exactExchangePressure.h +++ b/src/xc/exx/include/exactExchangePressure.h @@ -28,19 +28,19 @@ void Calculate_exact_exchange_pressure_linear(SPARC_OBJ *pSPARC); * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_linear_nonACE(SPARC_OBJ *pSPARC, - double *psi_outer, double *occ, double *psi, double *pres_exx); + double *psi_outer, int ldpo, double *psi, int ldp, double *occ, double *pres_exx); /** * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, - double *psi, double *occ, double *pres_exx); + double *psi, int ldp, double *occ, double *pres_exx); /** * @brief Calculate Exact Exchange pressure */ void solve_allpair_poissons_equation_pressure(SPARC_OBJ *pSPARC, - double *psi_storage, double *psi, double *occ, int Nband_source, + double *psi_storage, int ldps, double *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, double *pres_exx); @@ -53,18 +53,18 @@ void Calculate_exact_exchange_pressure_kpt(SPARC_OBJ *pSPARC); * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_kpt_nonACE(SPARC_OBJ *pSPARC, - double _Complex *psi_outer, double *occ_outer, double _Complex *psi, double *pres_exx); + double _Complex *psi_outer, int ldpo, double _Complex *psi, int ldp, double *occ_outer, double *pres_exx); /** * @brief Calculate Exact Exchange pressure */ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, double *pres_exx); + double _Complex *psi, int ldp, double *occ_outer, double *pres_exx); /** * @brief Calculate Exact Exchange pressure */ -void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, - double _Complex *psi, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx); +void solve_allpair_poissons_equation_pressure_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *pres_exx); #endif // EXACTEXCHANGEPRESSURE_H \ No newline at end of file diff --git a/src/xc/exx/include/exactExchangeStress.h b/src/xc/exx/include/exactExchangeStress.h index 78283b95..84a1914b 100644 --- a/src/xc/exx/include/exactExchangeStress.h +++ b/src/xc/exx/include/exactExchangeStress.h @@ -29,19 +29,19 @@ void Calculate_exact_exchange_stress_linear(SPARC_OBJ *pSPARC); * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_linear_nonACE(SPARC_OBJ *pSPARC, - double *psi_outer, double *psi, double *occ_outer, double *stress_exx); + double *psi_outer, int ldpo, double *psi, int ldp, double *occ_outer, double *stress_exx); /** * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, - double *psi, double *occ, double *stress_exx); + double *psi, int ldp, double *occ, double *stress_exx); /** * @brief Calculate Exact Exchange stress */ void solve_allpair_poissons_equation_stress(SPARC_OBJ *pSPARC, - double *psi_storage, double *psi, double *occ, int Nband_source, + double *psi_storage, int ldps, double *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, double *stress_exx); /** @@ -53,18 +53,18 @@ void Calculate_exact_exchange_stress_kpt(SPARC_OBJ *pSPARC); * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_kpt_nonACE(SPARC_OBJ *pSPARC, - double _Complex *psi_outer, double *occ_outer, double _Complex *psi, double *stress_exx); + double _Complex *psi_outer, int ldpo, double _Complex *psi, int ldp, double *occ_outer, double *stress_exx); /** * @brief Calculate Exact Exchange stress */ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, - double _Complex *psi, double *occ_outer, double *stress_exx); + double _Complex *psi, int ldp, double *occ_outer, double *stress_exx); /** * @brief Calculate Exact Exchange stress */ -void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, - double _Complex *psi, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx); +void solve_allpair_poissons_equation_stress_kpt(SPARC_OBJ *pSPARC, double _Complex *psi_storage, int ldps, + double _Complex *psi, int ldp, double *occ, int Nband_source, int band_start_indx_source, int kpt_q, double *stress_exx); #endif // EXACTEXCHANGESTRESS_H \ No newline at end of file diff --git a/src/xc/mgga/include/mGGAhamiltonianTerm.h b/src/xc/mgga/include/mGGAhamiltonianTerm.h index 1312e968..fa3d1eb3 100644 --- a/src/xc/mgga/include/mGGAhamiltonianTerm.h +++ b/src/xc/mgga/include/mGGAhamiltonianTerm.h @@ -13,33 +13,37 @@ #include "isddft.h" +void mGGA_potential(const SPARC_OBJ *pSPARC, double *x, int ldx, int ncol, int DMnd, int *DMVertices, double *Hx, int ldhx, int spin, MPI_Comm comm); + +void mGGA_potential_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ldx, int ncol, int DMnd, int *DMVertices, double _Complex *Hx, int ldhx, int spin, int kpt, MPI_Comm comm); + /** * @brief the function to compute the mGGA term in Hamiltonian, called by Hamiltonian_vectors_mult * * @param x the vector saving vectors (possible wave functions psi) to be multiplied by Hamiltonian operator * @param ncol the number of vectors to be multiplied - * @param colLength the length of the vector (possible wave functions psi) in this processor in this communicator + * @param DMnd the length of the vector (possible wave functions psi) in this processor in this communicator * @param DMVertices the vector saving indexes of the space saved in this processor in this communicator * @param vxcMGGA3_dm the vector saving vxcMGGA3 (d(n epsilon)/d(tau)) * @param mGGAterm the vector saving the mGGA term in Hamiltonian, which is also the result of the function * @param spin number of spin (or whether there is spin polarization). Now mGGA or SCAN odes not have it so it should be equal to 1 * @param comm communicator controlling the multiplication H.x */ -void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ncol, int colLength, int *DMVertices, double *vxcMGGA3_dm, double *mGGAterm, int spin, MPI_Comm comm); +void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ldx, int ncol, int DMnd, int *DMVertices, double *vxcMGGA3_dm, double *Hx, int ldhx, MPI_Comm comm); /** * @brief the function to compute the mGGA term in Hamiltonian, called by Hamiltonian_vectors_mult_kpt * * @param x the vector saving vectors (possible wave functions psi) to be multiplied by Hamiltonian operator * @param ncol the number of vectors to be multiplied - * @param colLength the length of the vector (possible wave functions psi) in this processor in this communicator + * @param DMnd the length of the vector (possible wave functions psi) in this processor in this communicator * @param DMVertices the vector saving indexes of the space saved in this processor in this communicator * @param vxcMGGA3_dm the vector saving vxcMGGA3 (d(n epsilon)/d(tau)) - * @param mGGAterm the vector saving the mGGA term in Hamiltonian, which is also the result of the function + * @param mGGAterm the vector saving the mGGA term in Hamiltonian, which is also the result of the function * @param spin number of spin (or whether there is spin polarization). Now mGGA or SCAN odes not have it so it should be equal to 1 * @param kpt the index of the k-point in this multiplication * @param comm communicator controlling the multiplication H.x */ -void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ncol, int colLength, int *DMVertices, double *vxcMGGA3_dm, double _Complex *mGGAterm, int spin, int kpt, MPI_Comm comm); +void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ldx, int ncol, int DMnd, int *DMVertices, double *vxcMGGA3_dm, double _Complex *Hx, int ldhx, int kpt, MPI_Comm comm); #endif \ No newline at end of file diff --git a/src/xc/mgga/mGGAhamiltonianTerm.c b/src/xc/mgga/mGGAhamiltonianTerm.c index 0078c510..1c192718 100644 --- a/src/xc/mgga/mGGAhamiltonianTerm.c +++ b/src/xc/mgga/mGGAhamiltonianTerm.c @@ -20,42 +20,62 @@ #include "gradVecRoutines.h" #include "gradVecRoutinesKpt.h" + + +void mGGA_potential(const SPARC_OBJ *pSPARC, double *x, int ldx, int ncol, int DMnd, int *DMVertices, double *Hx, int ldhx, int spin, MPI_Comm comm) +{ + int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; + int sg = pSPARC->spin_start_indx + spin; + double *vxcMGGA3_dm = (Lanczos_flag == 1) ? pSPARC->vxcMGGA3_loc_kptcomm : (pSPARC->vxcMGGA3_loc_dmcomm + sg*pSPARC->Nd_d_dmcomm); + + compute_mGGA_term_hamil(pSPARC, x, ldx, ncol, DMnd, DMVertices, vxcMGGA3_dm, Hx, ldhx, comm); +} + +void mGGA_potential_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ldx, int ncol, int DMnd, int *DMVertices, double _Complex *Hx, int ldhx, int spin, int kpt, MPI_Comm comm) +{ + int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; + int sg = pSPARC->spin_start_indx + spin; + double *vxcMGGA3_dm = (Lanczos_flag == 1) ? pSPARC->vxcMGGA3_loc_kptcomm : (pSPARC->vxcMGGA3_loc_dmcomm + sg*pSPARC->Nd_d_dmcomm); + + compute_mGGA_term_hamil_kpt(pSPARC, x, ldx, ncol, DMnd, DMVertices, vxcMGGA3_dm, Hx, ldhx, kpt, comm); +} + /** * @brief the function to compute the mGGA term in Hamiltonian, called by Hamiltonian_vectors_mult */ -void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ncol, int colLength, int *DMVertices, double *vxcMGGA3_dm, double *mGGAterm, int spin, MPI_Comm comm) { +void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ldx, int ncol, int DMnd, int *DMVertices, double *vxcMGGA3_dm, double *Hx, int ldhx, MPI_Comm comm) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); -#ifdef DEBUG +#ifdef DEBUG_SCAN double t1, t2; t1 = MPI_Wtime(); #endif - double *Dx_x = (double *) calloc(colLength, sizeof(double)); + double *Dx_x = (double *) calloc(DMnd, sizeof(double)); assert(Dx_x != NULL); - double *Dx_y = (double *) calloc(colLength, sizeof(double)); + double *Dx_y = (double *) calloc(DMnd, sizeof(double)); assert(Dx_y != NULL); - double *Dx_z = (double *) calloc(colLength, sizeof(double)); + double *Dx_z = (double *) calloc(DMnd, sizeof(double)); assert(Dx_z != NULL); - double *Dvxc3Dx_x = (double *) calloc(colLength, sizeof(double)); + double *Dvxc3Dx_x = (double *) calloc(DMnd, sizeof(double)); assert(Dvxc3Dx_x != NULL); - double *Dvxc3Dx_y = (double *) calloc(colLength, sizeof(double)); + double *Dvxc3Dx_y = (double *) calloc(DMnd, sizeof(double)); assert(Dvxc3Dx_y != NULL); - double *Dvxc3Dx_z = (double *) calloc(colLength, sizeof(double)); + double *Dvxc3Dx_z = (double *) calloc(DMnd, sizeof(double)); assert(Dvxc3Dx_z != NULL); int i, j; for (i = 0; i < ncol; i++) { - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, &(x[i*(unsigned)colLength]), Dx_x, 0, comm); - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, &(x[i*(unsigned)colLength]), Dx_y, 1, comm); - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, &(x[i*(unsigned)colLength]), Dx_z, 2, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, &(x[i*(unsigned)ldx]), ldx, Dx_x, DMnd, 0, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, &(x[i*(unsigned)ldx]), ldx, Dx_y, DMnd, 1, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, &(x[i*(unsigned)ldx]), ldx, Dx_z, DMnd, 2, comm); if(pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20){ // transform for unorthogonal cell double DxAfter[3], DxBefore[3]; DxAfter[0] = 0.0; DxAfter[1] = 0.0; DxAfter[2] = 0.0; - for (j = 0; j < colLength; j++) { + for (j = 0; j < DMnd; j++) { DxBefore[0] = Dx_x[j]; DxBefore[1] = Dx_y[j]; DxBefore[2] = Dx_z[j]; DxAfter[0] = DxBefore[0] * pSPARC->lapcT[0] + DxBefore[1] * pSPARC->lapcT[1] + DxBefore[2] * pSPARC->lapcT[2]; @@ -68,23 +88,23 @@ void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ncol, int c } } - for (j = 0; j < colLength; j++) { + for (j = 0; j < DMnd; j++) { Dx_x[j] *= vxcMGGA3_dm[j]; Dx_y[j] *= vxcMGGA3_dm[j]; Dx_z[j] *= vxcMGGA3_dm[j]; // Now the vectors are Vxc3*gradX } - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, Dx_x, Dvxc3Dx_x, 0, comm); - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, Dx_y, Dvxc3Dx_y, 1, comm); - Gradient_vectors_dir(pSPARC, colLength, DMVertices, 1, 0.0, Dx_z, Dvxc3Dx_z, 2, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, Dx_x, DMnd, Dvxc3Dx_x, DMnd, 0, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, Dx_y, DMnd, Dvxc3Dx_y, DMnd, 1, comm); + Gradient_vectors_dir(pSPARC, DMnd, DMVertices, 1, 0.0, Dx_z, DMnd, Dvxc3Dx_z, DMnd, 2, comm); - for (j = 0; j < colLength; j++) { - mGGAterm[j + i*colLength] = Dvxc3Dx_x[j] + Dvxc3Dx_y[j] + Dvxc3Dx_z[j]; + for (j = 0; j < DMnd; j++) { + Hx[j+i*(unsigned)ldhx] -= 0.5*(Dvxc3Dx_x[j] + Dvxc3Dx_y[j] + Dvxc3Dx_z[j]); } } - #ifdef DEBUG + #ifdef DEBUG_SCAN t2 = MPI_Wtime(); - if (rank == 0) printf("end of Calculating mGGA term in Hamiltonian, took %.3f ms\n", (t2 - t1)*1000); + if (rank == 0) printf("end of Calculating mGGA term in Hamiltonian, took %.3f ms\n", (t2 - t1)*1000); #endif free(Dx_x); free(Dx_y); free(Dx_z); free(Dvxc3Dx_x); free(Dvxc3Dx_y); free(Dvxc3Dx_z); @@ -93,16 +113,16 @@ void compute_mGGA_term_hamil(const SPARC_OBJ *pSPARC, double *x, int ncol, int c /** * @brief the function to compute the mGGA term in Hamiltonian, called by Hamiltonian_vectors_mult_kpt */ -void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ncol, int colLength, int *DMVertices, double *vxcMGGA3_dm, double _Complex *mGGAterm, int spin, int kpt, MPI_Comm comm) { +void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, int ldx, int ncol, int DMnd, int *DMVertices, double *vxcMGGA3_dm, double _Complex *Hx, int ldhx, int kpt, MPI_Comm comm) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); -#ifdef DEBUG +#ifdef DEBUG_SCAN double t1, t2; t1 = MPI_Wtime(); #endif - int size_k = colLength * ncol; + int size_k = DMnd * ncol; double _Complex *Dx_x_kpt = (double _Complex *) calloc(size_k, sizeof(double _Complex)); assert(Dx_x_kpt != NULL); double _Complex *Dx_y_kpt = (double _Complex *) calloc(size_k, sizeof(double _Complex)); @@ -117,11 +137,10 @@ void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, in assert(Dvxc3Dx_z_kpt != NULL); int j; // seems that in computations having k-point, there is no need to loop over bands - - double _Complex *X_kpt = x; - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, X_kpt, Dx_x_kpt, 0, &pSPARC->k1_loc[kpt], comm); - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, X_kpt, Dx_y_kpt, 1, &pSPARC->k2_loc[kpt], comm); - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, X_kpt, Dx_z_kpt, 2, &pSPARC->k3_loc[kpt], comm); + + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, x, ldx, Dx_x_kpt, DMnd, 0, &pSPARC->k1_loc[kpt], comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, x, ldx, Dx_y_kpt, DMnd, 1, &pSPARC->k2_loc[kpt], comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, x, ldx, Dx_z_kpt, DMnd, 2, &pSPARC->k3_loc[kpt], comm); if(pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20){ // transform for unorthogonal cell double _Complex DxAfter[3] = {0.0}; for (j = 0; j < size_k; j++) { @@ -137,42 +156,45 @@ void compute_mGGA_term_hamil_kpt(const SPARC_OBJ *pSPARC, double _Complex *x, in } for (j = 0; j < size_k; j++) { - Dx_x_kpt[j] *= vxcMGGA3_dm[j%colLength]; - Dx_y_kpt[j] *= vxcMGGA3_dm[j%colLength]; - Dx_z_kpt[j] *= vxcMGGA3_dm[j%colLength]; // Now the vectors are Vxc3*gradX + Dx_x_kpt[j] *= vxcMGGA3_dm[j%DMnd]; + Dx_y_kpt[j] *= vxcMGGA3_dm[j%DMnd]; + Dx_z_kpt[j] *= vxcMGGA3_dm[j%DMnd]; // Now the vectors are Vxc3*gradX } - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, Dx_x_kpt, Dvxc3Dx_x_kpt, 0, &pSPARC->k1_loc[kpt], comm); - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, Dx_y_kpt, Dvxc3Dx_y_kpt, 1, &pSPARC->k2_loc[kpt], comm); - Gradient_vectors_dir_kpt(pSPARC, colLength, DMVertices, ncol, 0.0, Dx_z_kpt, Dvxc3Dx_z_kpt, 2, &pSPARC->k3_loc[kpt], comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, Dx_x_kpt, DMnd, Dvxc3Dx_x_kpt, DMnd, 0, &pSPARC->k1_loc[kpt], comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, Dx_y_kpt, DMnd, Dvxc3Dx_y_kpt, DMnd, 1, &pSPARC->k2_loc[kpt], comm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, DMVertices, ncol, 0.0, Dx_z_kpt, DMnd, Dvxc3Dx_z_kpt, DMnd, 2, &pSPARC->k3_loc[kpt], comm); - for (j = 0; j < size_k; j++) { - mGGAterm[j] = Dvxc3Dx_x_kpt[j] + Dvxc3Dx_y_kpt[j] + Dvxc3Dx_z_kpt[j]; + for (int i = 0; i < ncol; i++) { + for (int j = 0; j < DMnd; j++) { + Hx[j+i*(unsigned)ldhx] -= 0.5*(Dvxc3Dx_x_kpt[j+i*DMnd] + Dvxc3Dx_y_kpt[j+i*DMnd] + Dvxc3Dx_z_kpt[j+i*DMnd]); + } } + // if ((pSPARC->countPotentialCalculate == 5) && (kpt == 1) && (comm == pSPARC->dmcomm)) { // FILE *compute_mGGA_term_hamil_kpt = fopen("X_mGGA_term_hamil_kpt.txt","w"); - // fprintf(compute_mGGA_term_hamil_kpt, "SCF %d, ncol %d, colLength %d, spin %d, kpt %d\n", - // pSPARC->countPotentialCalculate, ncol, colLength, spin, kpt); + // fprintf(compute_mGGA_term_hamil_kpt, "SCF %d, ncol %d, DMnd %d, spin %d, kpt %d\n", + // pSPARC->countPotentialCalculate, ncol, DMnd, spin, kpt); // int index; // fprintf(compute_mGGA_term_hamil_kpt, "SCF 5, vxcMGGA3_dm is listed below\n"); - // for (index = 0; index < colLength; index++) { + // for (index = 0; index < DMnd; index++) { // fprintf(compute_mGGA_term_hamil_kpt, "%10.9E\n", vxcMGGA3_dm[index]); // } - // fprintf(compute_mGGA_term_hamil_kpt, "SCF 5, kpt 1, 2nd column [colLength + index] of x is listed below\n"); - // for (index = 0; index < colLength; index++) { - // fprintf(compute_mGGA_term_hamil_kpt, "%10.9E %10.9E\n", creal(x[colLength + index]), cimag(x[colLength + index])); + // fprintf(compute_mGGA_term_hamil_kpt, "SCF 5, kpt 1, 2nd column [DMnd + index] of x is listed below\n"); + // for (index = 0; index < DMnd; index++) { + // fprintf(compute_mGGA_term_hamil_kpt, "%10.9E %10.9E\n", creal(x[DMnd + index]), cimag(x[DMnd + index])); // } - // fprintf(compute_mGGA_term_hamil_kpt, "2nd column [colLength + index] of mGGAterm is listed below\n"); - // for (index = 0; index < colLength; index++) { - // fprintf(compute_mGGA_term_hamil_kpt, "%10.9E %10.9E\n", creal(mGGAterm[colLength + index]), cimag(mGGAterm[colLength + index])); + // fprintf(compute_mGGA_term_hamil_kpt, "2nd column [DMnd + index] of mGGAterm is listed below\n"); + // for (index = 0; index < DMnd; index++) { + // fprintf(compute_mGGA_term_hamil_kpt, "%10.9E %10.9E\n", creal(mGGAterm[DMnd + index]), cimag(mGGAterm[DMnd + index])); // } // fclose(compute_mGGA_term_hamil_kpt); // } - #ifdef DEBUG + #ifdef DEBUG_SCAN t2 = MPI_Wtime(); - if (rank == 0) printf("end of Calculating mGGA term in Hamiltonian, took %.3f ms\n", (t2 - t1)*1000); + if (rank == 0) printf("end of Calculating mGGA term in Hamiltonian, took %.3f ms\n", (t2 - t1)*1000); #endif free(Dx_x_kpt); free(Dx_y_kpt); free(Dx_z_kpt); diff --git a/src/xc/mgga/mGGAr2scan.c b/src/xc/mgga/mGGAr2scan.c index f6f41d5d..81a2f1f2 100644 --- a/src/xc/mgga/mGGAr2scan.c +++ b/src/xc/mgga/mGGAr2scan.c @@ -250,7 +250,6 @@ void Calculate_r2scanc(int length, double *rho, double **s_dsdn_dsddn, double ** double betaRsInf = betaConst*0.1/0.1778; double f0 = -0.9; // constants for epsilon_c LSDA1 - double p = 1.0; double AA = 0.0310907; double alpha1 = 0.21370; double beta1 = 7.5957; @@ -301,7 +300,6 @@ void Calculate_r2scanc(int length, double *rho, double **s_dsdn_dsddn, double ** double y = beta/(r*w1) * t*t; double deltafc2 = 1.0*(-0.64) + 2.0*(-0.4352) + 3.0*(-1.535685604549) + 4.0*3.061560252175 + 5.0*(-1.915710236206) + 6.0*0.516884468372 + 7.0*(-0.051848879792); - double ds = 1.0; double ec_lsda0 = ecLDA0; double declsda0_drs = b1c*(0.5*b2c/sqrRs + b3c) / pow(1.0 + b2c*sqrRs + b3c*rs, 2.0); diff --git a/src/xc/mgga/mGGAstress.c b/src/xc/mgga/mGGAstress.c index adeea0b8..6ceec446 100644 --- a/src/xc/mgga/mGGAstress.c +++ b/src/xc/mgga/mGGAstress.c @@ -31,106 +31,106 @@ void Calculate_XC_stress_mGGA_psi_term(SPARC_OBJ *pSPARC) { if (pSPARC->spincomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; // mimic Calculate_nonlocal_kinetic_stress_linear in stress.c ??? int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int nspin, ncol, Ns, DMnd, size_s, dim, count, spn_i, n, i, j; + int ncol, Ns, DMnd, DMndsp, dim, count, spinor, n, i, j; double *dpsi_ptr, *dpsi_ptr2, dpsi1_dpsi1, g_nk, dpsi1_dpsi2, dpsi1_dpsi3, dpsi2_dpsi3, dpsi2_dpsi2, dpsi3_dpsi3; - nspin = pSPARC->Nspin_spincomm; // number of spin in my spin communicator ncol = pSPARC->Nband_bandcomm; // number of bands assigned Ns = pSPARC->Nstates; // total number of bands DMnd = pSPARC->Nd_d_dmcomm; - size_s = ncol * DMnd; + DMndsp = DMnd * pSPARC->Nspinor_spincomm; double *stress_mGGA_psi, *stress_mGGA_psi_cartesian, *dpsi_full; // the metaGGA term directly related to all wave functions psi stress_mGGA_psi = (double*) calloc(6, sizeof(double)); stress_mGGA_psi_cartesian = (double*) calloc(6, sizeof(double)); - dpsi_full = (double *)malloc( size_s * sizeof(double) ); + dpsi_full = (double *)malloc( DMnd * ncol * sizeof(double) ); if (dpsi_full == NULL) { printf("\nMemory allocation failed!\n"); exit(EXIT_FAILURE); } - double *XorY = pSPARC->Xorb; - double *YorZ = pSPARC->Yorb; double *vxcMGGA3_loc = pSPARC->vxcMGGA3_loc_dmcomm; // local rho*d\epsilon_{xc} / d\tau array - for(spn_i = 0; spn_i < nspin; spn_i++) { - int sg = pSPARC->spin_start_indx + spn_i; + for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor++) { + int sg = pSPARC->spinor_start_indx + spinor; count = 0; for (dim = 0; dim < 3; dim++) { // find dPsi in direction dim - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, XorY+spn_i*size_s, YorZ, dim, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, pSPARC->Yorb, DMnd, dim, pSPARC->dmcomm); // Kinetic stress if(dim == 0){ // component (1,1) // find d(Psi*Ds) for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_1 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 dpsi1_dpsi1 = 0.0; for(i = 0; i < DMnd; i++){ dpsi1_dpsi1 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr + i); - } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + } + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[0] += dpsi1_dpsi1 * g_nk; // component (1,1) } // component (1,2) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, dpsi_full, 1, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, dpsi_full, DMnd, 1, pSPARC->dmcomm); for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_1 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_2 dpsi1_dpsi2 = 0.0; for(i = 0; i < DMnd; i++){ dpsi1_dpsi2 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr2 + i); } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[1] += dpsi1_dpsi2 * g_nk; // component (1,2) } // component (1,3) - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spn_i*size_s, dpsi_full, 2, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb+spinor*DMnd, DMndsp, dpsi_full, DMnd, 2, pSPARC->dmcomm); for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_1 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 dpsi1_dpsi3 = 0.0; for(i = 0; i < DMnd; i++){ dpsi1_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr2 + i); } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[2] += dpsi1_dpsi3 * g_nk; // component (1,3) } } else if(dim == 1){ // component (2,3) - double *dpsi_3p; - - dpsi_3p = dpsi_full; for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_2 - dpsi_ptr2 = dpsi_3p + n * DMnd; // dpsi_3 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_2 + dpsi_ptr2 = dpsi_full + n * DMnd; // dpsi_3 dpsi2_dpsi3 = 0.0; for(i = 0; i < DMnd; i++){ dpsi2_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr2 + i); } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[4] += dpsi2_dpsi3 * g_nk; // component (2,3) } // component (2,2) for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_1 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 dpsi2_dpsi2 = 0.0; for(i = 0; i < DMnd; i++){ dpsi2_dpsi2 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr + i); } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[3] += dpsi2_dpsi2 * g_nk; // component (2,2) } } else if (dim == 2) { // component (3,3) for(n = 0; n < ncol; n++){ - dpsi_ptr = YorZ + n * DMnd; // dpsi_1 + dpsi_ptr = pSPARC->Yorb + n * DMnd; // dpsi_1 dpsi3_dpsi3 = 0.0; for(i = 0; i < DMnd; i++){ dpsi3_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * *(dpsi_ptr + i) * *(dpsi_ptr + i); } - g_nk = pSPARC->occ[spn_i*Ns + n + pSPARC->band_start_indx]; + double *occ = (pSPARC->spin_typ == 1) ? (pSPARC->occ + spinor * Ns) : pSPARC->occ; + g_nk = occ[n + pSPARC->band_start_indx]; stress_mGGA_psi[5] += dpsi3_dpsi3 * g_nk; // component (3,3) } } @@ -138,12 +138,12 @@ void Calculate_XC_stress_mGGA_psi_term(SPARC_OBJ *pSPARC) { count++; } - stress_mGGA_psi[0] *= -(2.0/pSPARC->Nspin); // component (1,1) - stress_mGGA_psi[1] *= -(2.0/pSPARC->Nspin); // component (1,2) - stress_mGGA_psi[2] *= -(2.0/pSPARC->Nspin); // component (1,3) - stress_mGGA_psi[3] *= -(2.0/pSPARC->Nspin); // component (2,2) - stress_mGGA_psi[4] *= -(2.0/pSPARC->Nspin); // component (2,3) - stress_mGGA_psi[5] *= -(2.0/pSPARC->Nspin); // component (3,3) + stress_mGGA_psi[0] *= -pSPARC->occfac; // component (1,1) + stress_mGGA_psi[1] *= -pSPARC->occfac; // component (1,2) + stress_mGGA_psi[2] *= -pSPARC->occfac; // component (1,3) + stress_mGGA_psi[3] *= -pSPARC->occfac; // component (2,2) + stress_mGGA_psi[4] *= -pSPARC->occfac; // component (2,3) + stress_mGGA_psi[5] *= -pSPARC->occfac; // component (3,3) free(dpsi_full); if (pSPARC->npNd > 1) { @@ -248,14 +248,14 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, j, n, ncol, Ns, DMnd, dim, count, kpt, Nk, size_k, spn_i, nspin, size_s; + int i, j, n, ncol, Ns, DMnd, DMndsp, dim, count, kpt, Nk, size_k, spinor, Nspinor; ncol = pSPARC->Nband_bandcomm; // number of bands assigned Ns = pSPARC->Nstates; DMnd = pSPARC->Nd_d_dmcomm; - Nk = pSPARC->Nkpts_kptcomm; - nspin = pSPARC->Nspin_spincomm; - size_k = DMnd * ncol; - size_s = size_k * Nk; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; + Nk = pSPARC->Nkpts_kptcomm; + size_k = DMndsp * ncol; double _Complex *dpsi_ptr, *dpsi_ptr2, *dpsi_full; double *temp_k, *stress_mGGA_psi, *stress_mGGA_psi_cartesian, g_nk; @@ -264,9 +264,8 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { temp_k = (double*) malloc(6 * sizeof(double)); stress_mGGA_psi = (double*) calloc(6, sizeof(double)); stress_mGGA_psi_cartesian = (double*) calloc(6, sizeof(double)); - - // dpsi_full = (double _Complex *)malloc( size_s * nspin * sizeof(double _Complex) ); - dpsi_full = (double _Complex *)malloc( size_k * sizeof(double _Complex) ); + + dpsi_full = (double _Complex *)malloc( DMnd * ncol * sizeof(double _Complex) ); if (dpsi_full == NULL) { printf("\nMemory allocation failed!\n"); exit(EXIT_FAILURE); @@ -278,8 +277,8 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { count = 0; - for(spn_i = 0; spn_i < nspin; spn_i++) { - int sg = pSPARC->spin_start_indx + spn_i; + for(spinor = 0; spinor < Nspinor; spinor++) { + int sg = pSPARC->spinor_start_indx + spinor; for(kpt = 0; kpt < pSPARC->Nkpts_kptcomm; kpt++) { k1 = pSPARC->k1_loc[kpt]; k2 = pSPARC->k2_loc[kpt]; @@ -287,12 +286,12 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { for (dim = 0; dim < 3; dim++) { // find dPsi in direction dim kpt_vec = (dim == 0) ? k1 : ((dim == 1) ? k2 : k3); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, pSPARC->Yorb_kpt, dim, &kpt_vec, pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spinor*DMnd+kpt*size_k, DMndsp, pSPARC->Yorb_kpt, DMnd, dim, &kpt_vec, pSPARC->dmcomm); // Kinetic stress if(dim == 0){ kpt_vec = k2; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, dpsi_full, 1, &kpt_vec, pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spinor*DMnd+kpt*size_k, DMndsp, dpsi_full, DMnd, 1, &kpt_vec, pSPARC->dmcomm); //ts = MPI_Wtime(); temp_k[0] = temp_k[1] = temp_k[3] = 0.0; for(n = 0; n < ncol; n++){ @@ -304,17 +303,19 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { dpsi1_dpsi2 += vxcMGGA3_loc[sg*DMnd + i] * (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i))); dpsi2_dpsi2 += vxcMGGA3_loc[sg*DMnd + i] * (creal(*(dpsi_ptr2 + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr2 + i)) * cimag(*(dpsi_ptr2 + i))); } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n + pSPARC->band_start_indx]; temp_k[0] += dpsi1_dpsi1 * g_nk; temp_k[1] += dpsi1_dpsi2 * g_nk; temp_k[3] += dpsi2_dpsi2 * g_nk; } - stress_mGGA_psi[0] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[0]; - stress_mGGA_psi[1] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[1]; - stress_mGGA_psi[3] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[3]; + stress_mGGA_psi[0] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[0]; + stress_mGGA_psi[1] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[1]; + stress_mGGA_psi[3] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[3]; kpt_vec = k3; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spn_i*size_s+kpt*size_k, dpsi_full, 2, &kpt_vec, pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, ncol, 0.0, pSPARC->Xorb_kpt+spinor*DMnd+kpt*size_k, DMndsp, dpsi_full, DMnd, 2, &kpt_vec, pSPARC->dmcomm); temp_k[2] = temp_k[5] = 0.0; for(n = 0; n < ncol; n++){ dpsi_ptr = pSPARC->Yorb_kpt + n * DMnd; // dpsi_1 @@ -324,12 +325,14 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { dpsi1_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i))); dpsi3_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * (creal(*(dpsi_ptr2 + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr2 + i)) * cimag(*(dpsi_ptr2 + i))); } - g_nk = pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n + pSPARC->band_start_indx]; temp_k[2] += dpsi1_dpsi3 * g_nk; temp_k[5] += dpsi3_dpsi3 * g_nk; } - stress_mGGA_psi[2] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[2]; - stress_mGGA_psi[5] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[5]; + stress_mGGA_psi[2] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[2]; + stress_mGGA_psi[5] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[5]; } else if(dim == 1){ temp_k[4] = 0.0; for(n = 0; n < ncol; n++){ @@ -339,9 +342,12 @@ void Calculate_XC_stress_mGGA_psi_term_kpt(SPARC_OBJ *pSPARC) { for(i = 0; i < DMnd; i++){ dpsi2_dpsi3 += vxcMGGA3_loc[sg*DMnd + i] * (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr2 + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr2 + i))); } - temp_k[4] += dpsi2_dpsi3 * pSPARC->occ[spn_i*Nk*Ns + kpt*Ns + n + pSPARC->band_start_indx]; + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = occ[n + pSPARC->band_start_indx]; + temp_k[4] += dpsi2_dpsi3 * g_nk; } - stress_mGGA_psi[4] -= (2.0/pSPARC->Nspin) * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[4]; + stress_mGGA_psi[4] -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k[4]; } } count++; diff --git a/src/xc/mgga/mGGAtauTransferTauVxc.c b/src/xc/mgga/mGGAtauTransferTauVxc.c index f6fdd7a1..aaf9dd92 100644 --- a/src/xc/mgga/mGGAtauTransferTauVxc.c +++ b/src/xc/mgga/mGGAtauTransferTauVxc.c @@ -35,43 +35,42 @@ void compute_Kinetic_Density_Tau(SPARC_OBJ *pSPARC, double *Krho) int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, n, DMnd, Ns, Nk, nstart, nend, spn_i, sg, kpt; - int size_s, size_k, count, spinDMnd, Nband; - // double *LapX, *X, g_nk, t1, t2, *Dx, *Dy, *Dz, *Krho; - double *X, g_nk, *Dx, *Dy, *Dz; - double _Complex *X_kpt, *Dx_kpt, *Dy_kpt, *Dz_kpt; + int i, n, DMnd, DMndsp, Ns, Nk, nstart, nend, spinor, Nspinor, sg, kpt; + int size_k, count, Nband, spinDMnd; + double g_nk, *Dx, *Dy, *Dz; + double _Complex *Dx_kpt, *Dy_kpt, *Dz_kpt; #ifdef DEBUG double t1, t2; #endif DMnd = pSPARC->Nd_d_dmcomm; + Nspinor = pSPARC->Nspinor_spincomm; + DMndsp = DMnd * Nspinor; Nband = pSPARC->Nband_bandcomm; Ns = pSPARC->Nstates; Nk = pSPARC->Nkpts_kptcomm; nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; - spinDMnd = (pSPARC->spin_typ == 0) ? DMnd : 2*DMnd; + size_k = DMndsp * Nband; + spinDMnd = pSPARC->Nspin * DMnd; if (pSPARC->isGammaPoint == 1) { - size_s = DMnd * Nband; Dx = (double *) calloc(DMnd * Nband, sizeof(double)); assert(Dx != NULL); Dy = (double *) calloc(DMnd * Nband, sizeof(double)); assert(Dy != NULL); Dz = (double *) calloc(DMnd * Nband, sizeof(double)); assert(Dz != NULL); - // int lapcT[6]; - // lapcT[0] = pSPARC->lapcT[0]; lapcT[1] = 2 * pSPARC->lapcT[1]; lapcT[2] = 2 * pSPARC->lapcT[2]; - // lapcT[3] = pSPARC->lapcT[4]; lapcT[4] = 2 * pSPARC->lapcT[5]; lapcT[5] = pSPARC->lapcT[8]; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = pSPARC->spin_start_indx + spn_i; - X = pSPARC->Xorb + spn_i*size_s; - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X, Dx, 0, pSPARC->dmcomm); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X, Dy, 1, pSPARC->dmcomm); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X, Dz, 2, pSPARC->dmcomm); + for (spinor = 0; spinor < Nspinor; spinor++) { + sg = pSPARC->spinor_start_indx + spinor; + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, pSPARC->Xorb + spinor*DMnd, DMndsp, Dx, DMnd, 0, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, pSPARC->Xorb + spinor*DMnd, DMndsp, Dy, DMnd, 1, pSPARC->dmcomm); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, pSPARC->Xorb + spinor*DMnd, DMndsp, Dz, DMnd, 2, pSPARC->dmcomm); count = 0; for (n = nstart; n <= nend; n++) { - g_nk = pSPARC->occ[n+spn_i*Ns]; + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + g_nk = occ[n]; for (i = 0; i < DMnd; i++, count++) { // first column spin up, second colum spin down, last column total in case of spin-polarized calculation // only total in case of non-spin-polarized calculation @@ -92,28 +91,28 @@ void compute_Kinetic_Density_Tau(SPARC_OBJ *pSPARC, double *Krho) free(Dy); free(Dz); } else { - size_k = DMnd * Nband; - size_s = size_k * Nk; Dx_kpt = (double _Complex *) calloc(DMnd * Nband, sizeof(double _Complex)); assert(Dx_kpt != NULL); Dy_kpt = (double _Complex *) calloc(DMnd * Nband, sizeof(double _Complex)); assert(Dy_kpt != NULL); Dz_kpt = (double _Complex *) calloc(DMnd * Nband, sizeof(double _Complex)); assert(Dz_kpt != NULL); - // int lapcT[6]; - // lapcT[0] = pSPARC->lapcT[0]; lapcT[1] = 2 * pSPARC->lapcT[1]; lapcT[2] = 2 * pSPARC->lapcT[2]; - // lapcT[3] = pSPARC->lapcT[4]; lapcT[4] = 2 * pSPARC->lapcT[5]; lapcT[5] = pSPARC->lapcT[8]; - for (spn_i = 0; spn_i < pSPARC->Nspin_spincomm; spn_i++) { - sg = pSPARC->spin_start_indx + spn_i; - for (kpt = 0; kpt < Nk; kpt++) { - X_kpt = pSPARC->Xorb_kpt + kpt*size_k + spn_i*size_s; - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X_kpt, Dx_kpt, 0, &pSPARC->k1_loc[kpt], pSPARC->dmcomm); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X_kpt, Dy_kpt, 1, &pSPARC->k2_loc[kpt], pSPARC->dmcomm); - Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, X_kpt, Dz_kpt, 2, &pSPARC->k3_loc[kpt], pSPARC->dmcomm); + + for (kpt = 0; kpt < Nk; kpt++) { + for (spinor = 0; spinor < Nspinor; spinor++) { + sg = pSPARC->spinor_start_indx + spinor; + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, + pSPARC->Xorb_kpt + kpt*size_k + spinor*DMnd, DMndsp, Dx_kpt, DMnd, 0, &pSPARC->k1_loc[kpt], pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, + pSPARC->Xorb_kpt + kpt*size_k + spinor*DMnd, DMndsp, Dy_kpt, DMnd, 1, &pSPARC->k2_loc[kpt], pSPARC->dmcomm); + Gradient_vectors_dir_kpt(pSPARC, DMnd, pSPARC->DMVertices_dmcomm, Nband, 0.0, + pSPARC->Xorb_kpt + kpt*size_k + spinor*DMnd, DMndsp, Dz_kpt, DMnd, 2, &pSPARC->k3_loc[kpt], pSPARC->dmcomm); count = 0; for (n = nstart; n <= nend; n++) { - g_nk = (pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts) * pSPARC->occ[spn_i*Nk*Ns+kpt*Ns+n]; + double *occ = pSPARC->occ + kpt*Ns; + if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; + g_nk = (pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts) * occ[n]; for (i = 0; i < DMnd; i++, count++) { // first column spin up, second colum spin down, last column total in case of spin-polarized calculation // only total in case of non-spin-polarized calculation @@ -275,7 +274,7 @@ void Transfer_vxcMGGA3_phi_psi(SPARC_OBJ *pSPARC, double *vxcMGGA3_phi_domain, d D2D(&pSPARC->d2d_dmcomm_phi, &pSPARC->d2d_dmcomm, gridsizes, pSPARC->DMVertices, vxcMGGA3_phi_domain + spin*pSPARC->Nd_d, pSPARC->DMVertices_dmcomm, vxcMGGA3_psi_domain + spin*pSPARC->Nd_d_dmcomm, pSPARC->dmcomm_phi, sdims, (pSPARC->spincomm_index == 0 && pSPARC->kptcomm_index == 0 && pSPARC->bandcomm_index == 0) ? pSPARC->dmcomm : MPI_COMM_NULL, - rdims, MPI_COMM_WORLD); + rdims, MPI_COMM_WORLD, sizeof(double)); } #ifdef DEBUG t2 = MPI_Wtime(); diff --git a/src/xc/vdW/vdWDF/vdWDFnonlinearCorre.c b/src/xc/vdW/vdWDF/vdWDFnonlinearCorre.c index cd26a068..bee8ae18 100644 --- a/src/xc/vdW/vdWDF/vdWDFnonlinearCorre.c +++ b/src/xc/vdW/vdWDF/vdWDFnonlinearCorre.c @@ -1001,9 +1001,9 @@ void vdWDF_potential(SPARC_OBJ *pSPARC) Dh_1 = (double *)malloc(sizeof(double) * DMnd); Dh_2 = (double *)malloc(sizeof(double) * DMnd); Dh_3 = (double *)malloc(sizeof(double) * DMnd); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, Dh_1, 0, pSPARC->dmcomm_phi); // nonCart direction - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, Dh_2, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, Dh_3, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, DMnd, Dh_1, DMnd, 0, pSPARC->dmcomm_phi); // nonCart direction + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, DMnd, Dh_2, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, DMnd, Dh_3, DMnd, 2, pSPARC->dmcomm_phi); for (igrid = 0; igrid < DMnd; igrid++) { Dh[igrid] = pSPARC->gradT[0 + direction] * Dh_1[igrid] + pSPARC->gradT[3 + direction] * Dh_2[igrid] + pSPARC->gradT[6 + direction] * Dh_3[igrid]; @@ -1014,7 +1014,7 @@ void vdWDF_potential(SPARC_OBJ *pSPARC) } else { // orthogonal cell - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, Dh, direction, pSPARC->dmcomm_phi); // Soler's paper (10), diffential coefficient matrix + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 1, 0.0, h, DMnd, Dh, DMnd, direction, pSPARC->dmcomm_phi); // Soler's paper (10), diffential coefficient matrix } for (igrid = 0; igrid < DMnd; igrid++) { @@ -1079,9 +1079,9 @@ void spin_vdWDF_potential(SPARC_OBJ *pSPARC) } if (pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20) { // non-orthogonal cell - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, Dh_1, 0, pSPARC->dmcomm_phi); // nonCart direction - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, Dh_2, 1, pSPARC->dmcomm_phi); - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, Dh_3, 2, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, DMnd, Dh_1, DMnd, 0, pSPARC->dmcomm_phi); // nonCart direction + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, DMnd, Dh_2, DMnd, 1, pSPARC->dmcomm_phi); + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, DMnd, Dh_3, DMnd, 2, pSPARC->dmcomm_phi); for (i = 0; i < 2 * DMnd; i++) { Dh[i] = pSPARC->gradT[0 + direction] * Dh_1[i] + pSPARC->gradT[3 + direction] * Dh_2[i] + pSPARC->gradT[6 + direction] * Dh_3[i]; @@ -1089,7 +1089,7 @@ void spin_vdWDF_potential(SPARC_OBJ *pSPARC) } else { // orthogonal cell - Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, Dh, direction, pSPARC->dmcomm_phi); // Soler's paper (10), diffential coefficient matrix + Gradient_vectors_dir(pSPARC, DMnd, pSPARC->DMVertices, 2, 0.0, h, DMnd, Dh, DMnd, direction, pSPARC->dmcomm_phi); // Soler's paper (10), diffential coefficient matrix } for (i = 0; i < 2 * DMnd; i++) { diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd index ba659d2e..da5afbcf 100644 --- a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd +++ b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 21 -:MDTM: 1.65 +:MDTM: 1.52 :TEL: 1120 -:TIO: 1109.79332032031 +:TIO: 1109.79332032081 :TEN: -3.2407633473E+00 :KEN: 5.1070169960E-03 :KENIG: 5.2717594798E-03 :FEN: -3.2458703643E+00 :UEN: -3.2449421770E+00 :TSEN: -9.2818724209E-04 +:NPT_NH_HAMIL: -3.2406483297E+00 :R: 3.8861320137E-01 2.7651189568E-01 1.5643843608E-01 3.8601479596E+00 1.5311710231E+01 4.0172149174E+00 @@ -70,97 +73,111 @@ 7.7704822614E+00 1.1663324909E+01 1.1648551304E+01 1.1588013132E+01 1.1512420538E+01 7.7606566651E+00 :V: - -6.0471278721E-05 5.3039444597E-04 3.0055026681E-04 - 8.9273941131E-05 -4.6384164189E-05 3.4449571058E-04 + -6.0471278720E-05 5.3039444597E-04 3.0055026681E-04 + 8.9273941135E-05 -4.6384164190E-05 3.4449571058E-04 4.0989405612E-04 -2.5401112552E-04 -2.5879125278E-04 - -2.0506604438E-04 -3.8474774633E-05 -2.8059354402E-04 - 2.0050800170E-04 3.1071006802E-04 -3.4047570271E-05 - -1.4521929383E-04 3.2139105987E-04 -4.3346001829E-05 + -2.0506604438E-04 -3.8474774634E-05 -2.8059354403E-04 + 2.0050800169E-04 3.1071006802E-04 -3.4047570269E-05 + -1.4521929383E-04 3.2139105987E-04 -4.3346001831E-05 -5.3513926067E-04 -3.5908797771E-04 2.0496248286E-04 - 1.7676250631E-05 1.3419201511E-04 2.6571451054E-04 - 2.0099212401E-04 -2.7168344893E-04 7.2559613135E-05 - -2.6122278260E-04 4.2004855411E-05 -3.9527638313E-04 - 1.4257036947E-05 6.9558150032E-05 -2.3404901194E-04 - 8.8780142551E-05 -2.6822244414E-04 3.2512841838E-04 - 3.9413756250E-04 3.1839144158E-05 2.6809233084E-04 - 5.1670366162E-04 2.7581831257E-04 -5.5193235750E-05 - -4.8943470754E-04 4.3495132601E-04 -2.0020034643E-04 - 2.0404002250E-05 -5.7023984525E-04 -3.4136129551E-05 - 1.2940763660E-04 1.1803691262E-04 1.4097328065E-04 - -1.6152559408E-04 3.3706441611E-05 2.9500255270E-05 + 1.7676250633E-05 1.3419201511E-04 2.6571451054E-04 + 2.0099212400E-04 -2.7168344893E-04 7.2559613136E-05 + -2.6122278260E-04 4.2004855411E-05 -3.9527638314E-04 + 1.4257036950E-05 6.9558150030E-05 -2.3404901195E-04 + 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-7.8423357473E-04 +:TSEN: -7.8423357474E-04 +:NPT_NH_HAMIL: -3.2406842929E+00 :R: 3.7672547474E-01 3.9481302605E-01 2.2424589446E-01 3.9175759388E+00 1.5426245432E+01 4.1239837108E+00 @@ -1179,7 +1308,7 @@ 7.3677775192E+00 8.0573278575E+00 7.5800427769E+00 1.1615165560E+01 7.3156820529E+00 1.1568695654E+01 9.1624177640E-02 3.9573304684E+00 3.9677500311E+00 - 3.7486532725E+00 3.8908567236E+00 3.6951311793E-03 + 3.7486532725E+00 3.8908567236E+00 3.6951311795E-03 7.8892872913E+00 3.6559339647E+00 3.4428567492E+00 1.1449891536E+01 3.8380717104E+00 1.5298538761E+01 3.4563840912E-01 1.1499635077E+01 3.9425820416E+00 @@ -1195,84 +1324,97 @@ 7.9058787671E+00 1.1829061322E+01 1.1790396197E+01 1.1709256097E+01 1.1609557012E+01 7.8849882182E+00 :V: - -6.9748605391E-05 4.9537283353E-04 2.8732403218E-04 - 1.3565462589E-04 -4.3152569169E-05 3.1085406818E-04 + -6.9748605389E-05 4.9537283353E-04 2.8732403218E-04 + 1.3565462589E-04 -4.3152569168E-05 3.1085406818E-04 3.3206408962E-04 -2.3070809856E-04 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4.7651217653E-04 2.4512175282E-04 -4.6792120655E-05 -4.3832078619E-04 3.9881713743E-04 -1.9940205343E-04 - 1.2636522690E-05 -5.6096137273E-04 -2.2569206305E-05 - 1.6350087973E-04 1.0522563889E-04 1.2922850663E-04 - -1.7818206662E-04 3.5679993995E-05 7.4995931773E-05 + 1.2636522686E-05 -5.6096137273E-04 -2.2569206308E-05 + 1.6350087973E-04 1.0522563889E-04 1.2922850662E-04 + -1.7818206662E-04 3.5679993995E-05 7.4995931774E-05 2.2681421851E-04 -2.9267490418E-04 -6.4540592249E-04 - -2.9043919402E-04 2.1834736261E-05 -2.1749104338E-04 - 1.8200400010E-04 -1.4542709949E-04 9.6064597054E-05 - -3.1265798624E-04 5.6931214029E-05 9.4141327346E-05 + -2.9043919402E-04 2.1834736265E-05 -2.1749104338E-04 + 1.8200400010E-04 -1.4542709949E-04 9.6064597053E-05 + -3.1265798624E-04 5.6931214027E-05 9.4141327349E-05 2.4739748418E-04 2.2961222614E-04 -1.1000199958E-04 - -7.6538210404E-04 1.1210937060E-05 1.5019754919E-04 + -7.6538210404E-04 1.1210937059E-05 1.5019754919E-04 1.9972895931E-04 -1.5606939061E-04 -4.3371039577E-04 - -9.1714072878E-05 -2.0247722552E-04 4.4015304249E-04 - 4.0234776864E-04 -8.1717101458E-05 4.3631279387E-06 + -9.1714072877E-05 -2.0247722553E-04 4.4015304249E-04 + 4.0234776864E-04 -8.1717101458E-05 4.3631279390E-06 -2.1087528199E-04 1.6183093580E-04 2.4193514474E-04 - 7.0395229833E-05 3.0494558438E-05 -1.1030557418E-04 - -3.6089840410E-04 -3.6066526308E-04 -4.4958132978E-04 - 3.4805263265E-04 3.1020191793E-04 1.8882874440E-04 - 1.1081640477E-04 1.2820426251E-05 2.8757082927E-04 + 7.0395229831E-05 3.0494558439E-05 -1.1030557418E-04 + -3.6089840409E-04 -3.6066526308E-04 -4.4958132978E-04 + 3.4805263265E-04 3.1020191793E-04 1.8882874441E-04 + 1.1081640477E-04 1.2820426250E-05 2.8757082926E-04 :F: - -8.8124418360E-04 -4.8717366513E-03 -1.5771882995E-03 - 1.0994704968E-02 -3.0150384848E-04 -5.8595174397E-03 - -1.7750368489E-02 5.1200982029E-03 -6.5404681923E-03 + -8.8124418366E-04 -4.8717366513E-03 -1.5771882995E-03 + 1.0994704968E-02 -3.0150384855E-04 -5.8595174398E-03 + -1.7750368489E-02 5.1200982027E-03 -6.5404681923E-03 9.3766562738E-03 -1.1945509227E-03 9.5790550165E-03 - -1.3467994183E-03 -5.7444866825E-03 -4.6393204751E-04 - -3.4433936275E-03 1.9674616286E-03 1.2789756988E-04 - 9.5011088328E-03 3.9389077726E-03 -7.4767561405E-04 - 1.0142927037E-03 1.6253369627E-03 6.8144000171E-04 - -2.3100461051E-02 -9.6719392115E-04 -9.4676263747E-03 - 1.4542895272E-02 -4.1290841340E-03 1.7965213641E-02 - 9.6503038431E-04 1.5145373686E-03 3.2232440327E-03 - 7.6316173180E-03 -5.7381378179E-04 -2.3113066416E-03 - -4.7696917241E-03 2.4155828005E-03 3.7184600647E-04 - -5.0528931007E-03 -4.7988116518E-03 2.8552701686E-03 - 9.7895441608E-03 -6.1021089964E-03 -2.5105695225E-03 - -2.9680971841E-04 -9.0611090217E-04 2.4691313329E-03 - 1.0653673033E-02 -1.4488425807E-03 -2.7479675656E-03 - -6.1039864590E-03 1.0861522723E-03 1.0223430086E-02 - 1.4063850383E-03 -4.9925213283E-03 -1.3695807552E-02 + -1.3467994184E-03 -5.7444866824E-03 -4.6393204748E-04 + -3.4433936274E-03 1.9674616287E-03 1.2789756988E-04 + 9.5011088328E-03 3.9389077727E-03 -7.4767561403E-04 + 1.0142927038E-03 1.6253369628E-03 6.8144000171E-04 + -2.3100461051E-02 -9.6719392133E-04 -9.4676263748E-03 + 1.4542895272E-02 -4.1290841341E-03 1.7965213641E-02 + 9.6503038434E-04 1.5145373686E-03 3.2232440327E-03 + 7.6316173179E-03 -5.7381378200E-04 -2.3113066415E-03 + -4.7696917241E-03 2.4155828006E-03 3.7184600652E-04 + -5.0528931007E-03 -4.7988116516E-03 2.8552701686E-03 + 9.7895441608E-03 -6.1021089963E-03 -2.5105695226E-03 + -2.9680971837E-04 -9.0611090211E-04 2.4691313328E-03 + 1.0653673033E-02 -1.4488425806E-03 -2.7479675656E-03 + -6.1039864590E-03 1.0861522724E-03 1.0223430086E-02 + 1.4063850383E-03 -4.9925213284E-03 -1.3695807552E-02 -1.8434002053E-02 1.1265140801E-02 1.0267688491E-03 - 2.0923804506E-02 -3.7328591842E-03 2.4534389075E-03 - 2.7236626962E-04 5.2784912099E-04 1.6263418747E-02 - 1.9291266138E-03 -1.8631940040E-03 -1.5536313626E-02 - -1.8012028615E-02 1.8332950885E-03 4.8307435710E-03 - 1.4179542761E-03 3.7642118926E-03 -1.2011824637E-02 - -1.0689725152E-02 -8.8816662486E-04 6.4557093132E-03 - 1.4302632951E-02 9.7439037610E-04 -3.2959015199E-03 - -2.4264217189E-03 -3.0121113043E-03 1.1102475254E-02 - 9.6820727886E-03 5.8399323623E-03 -1.3131177086E-02 - -2.6439905394E-02 4.0152166257E-03 -2.6177496637E-03 - 1.6457851258E-02 1.5137805630E-03 -7.3614477646E-03 - -2.1139859421E-03 -1.8747973200E-03 1.0247391049E-02 + 2.0923804505E-02 -3.7328591842E-03 2.4534389076E-03 + 2.7236626969E-04 5.2784912096E-04 1.6263418747E-02 + 1.9291266139E-03 -1.8631940041E-03 -1.5536313626E-02 + -1.8012028615E-02 1.8332950887E-03 4.8307435711E-03 + 1.4179542761E-03 3.7642118927E-03 -1.2011824637E-02 + -1.0689725152E-02 -8.8816662498E-04 6.4557093133E-03 + 1.4302632951E-02 9.7439037599E-04 -3.2959015199E-03 + -2.4264217190E-03 -3.0121113042E-03 1.1102475254E-02 + 9.6820727886E-03 5.8399323622E-03 -1.3131177086E-02 + -2.6439905394E-02 4.0152166259E-03 -2.6177496635E-03 + 1.6457851258E-02 1.5137805631E-03 -7.3614477646E-03 + -2.1139859421E-03 -1.8747973202E-03 1.0247391049E-02 :LATVEC_SCALE: 1.5462446509E+01 1.5462446509E+01 1.5462446509E+01 :STRIO: - -1.0262588075E+00 -2.0460890171E-02 1.0950100109E-02 + -1.0262588075E+00 -2.0460890171E-02 1.0950100107E-02 -2.0460890171E-02 -7.0788252955E-01 -1.5346067696E-01 - 1.0950100109E-02 -1.5346067696E-01 -8.3962537771E-01 + 1.0950100107E-02 -1.5346067696E-01 -8.3962537771E-01 :STRESS: - -2.9493260826E-01 -4.0227163746E-01 1.2690150379E+00 - -4.0227163746E-01 2.6491188617E+00 3.8584241233E-02 - 1.2690150379E+00 3.8584241233E-02 1.0218275849E+00 -:PRESIO: 8.5792223825E-01 -:PRES: -1.1253379461E+00 -:PRESIG: 8.8321044832E-01 + -2.9493260809E-01 -4.0227163746E-01 1.2690150379E+00 + -4.0227163746E-01 2.6491188619E+00 3.8584241232E-02 + 1.2690150379E+00 3.8584241232E-02 1.0218275851E+00 +:PRESIO: 8.5792223826E-01 +:PRES: -1.1253379463E+00 +:PRESIG: 8.8321044833E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1147002239E+03 1.0264706044E+01 +:TENST: -3.2408341006E+00 1.1572863064E-04 +:KENST: 5.1295974528E-03 4.7235847673E-05 +:FENST: -3.2459636980E+00 7.6862344558E-05 +:UENST: -3.2451166181E+00 1.2292225010E-04 +:TSENST: -8.4707994122E-04 4.7737700624E-05 +:AVGV: + 4.2407545207E-04 + 4.1546643537E-04 +:MAXV: + 6.2525306847E-04 + 7.8006073743E-04 :MIND: - 4.8989470746E+00 - 4.7602529498E+00 - 4.8047790922E+00 +Al - Al: 4.8989470746E+00 +Si - Si: 4.7602529498E+00 +Al - Si: 4.8047790922E+00 diff --git a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout index fcecf400..319911b6 100644 --- a/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout +++ b/tests/Al16Si16_NPTNH_restart/high_accuracy/Al16Si16_NPTNH_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:21:33 2023 * +* Start time: Tue Sep 5 13:55:19 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -57,6 +57,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -77,6 +78,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 15.000000000000000 Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -107,8 +109,8 @@ Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 461.58 MB -Estimated memory per processor : 4.81 MB +Estimated total memory usage : 548.33 MB +Estimated memory per processor : 5.71 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -122,26 +124,26 @@ Mesh spacing : 0.307553 (Bohr) Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2319209671E+00 1.225E-01 0.580 -2 -3.2418300327E+00 4.132E-02 0.143 -3 -3.2445820694E+00 2.138E-02 0.169 -4 -3.2453661335E+00 1.182E-02 0.140 -5 -3.2456484958E+00 6.835E-03 0.139 -6 -3.2457548912E+00 3.762E-03 0.139 -7 -3.2457955057E+00 1.347E-03 0.138 +1 -3.2319209671E+00 1.225E-01 0.559 +2 -3.2418300327E+00 4.132E-02 0.131 +3 -3.2445820694E+00 2.138E-02 0.135 +4 -3.2453661335E+00 1.182E-02 0.137 +5 -3.2456484958E+00 6.835E-03 0.188 +6 -3.2457548912E+00 3.762E-03 0.133 +7 -3.2457955057E+00 1.347E-03 0.151 8 -3.2458114799E+00 8.097E-04 0.144 -9 -3.2458174217E+00 4.683E-04 0.150 -10 -3.2458195948E+00 1.691E-04 0.134 -11 -3.2458204217E+00 2.811E-04 0.135 -12 -3.2458207018E+00 5.342E-05 0.149 -13 -3.2458208079E+00 4.071E-05 0.132 -14 -3.2458208465E+00 1.184E-05 0.132 -15 -3.2458208605E+00 6.180E-06 0.162 -16 -3.2458208658E+00 3.571E-06 0.137 -17 -3.2458208678E+00 3.144E-06 0.132 -18 -3.2458208685E+00 8.131E-06 0.147 -19 -3.2458208687E+00 1.434E-06 0.138 -20 -3.2458208687E+00 3.631E-07 0.129 +9 -3.2458174217E+00 4.683E-04 0.129 +10 -3.2458195948E+00 1.691E-04 0.130 +11 -3.2458204217E+00 2.811E-04 0.131 +12 -3.2458207018E+00 5.342E-05 0.126 +13 -3.2458208079E+00 4.071E-05 0.162 +14 -3.2458208465E+00 1.184E-05 0.128 +15 -3.2458208605E+00 6.180E-06 0.126 +16 -3.2458208658E+00 3.571E-06 0.132 +17 -3.2458208678E+00 3.144E-06 0.123 +18 -3.2458208685E+00 8.131E-06 0.132 +19 -3.2458208687E+00 1.434E-06 0.122 +20 -3.2458208687E+00 3.631E-07 0.125 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -154,16 +156,16 @@ Self and correction energy : -1.6501179797E+02 (Ha) -Entropy*kb*T : -3.0409505712E-02 (Ha) Fermi level : 1.9606122412E-01 (Ha) RMS force : 1.1629592665E-02 (Ha/Bohr) -Maximum force : 2.5190065176E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : -9.9175642226E-01 (GPa) -Maximum stress : 2.8038588368E+00 (GPa) -Time for stress calculation : 0.101 (sec) -MD step time : 3.737 (sec) +Maximum force : 2.5190065180E-02 (Ha/Bohr) +Time for force calculation : 0.054 (sec) +Pressure : -9.9175642227E-01 (GPa) +Maximum stress : 2.8038588367E+00 (GPa) +Time for stress calculation : 0.091 (sec) +MD step time : 3.378 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3376371229167 15.3376371229167 15.3376371229167 +LATVEC_SCALE: 15.3376371229166 15.3376371229166 15.3376371229166 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -173,38 +175,38 @@ Mesh spacing : 0.306753 (Bohr) Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459372478E+00 1.497E-02 0.152 -2 -3.2458766662E+00 5.884E-03 0.157 -3 -3.2458717657E+00 2.509E-03 0.134 -4 -3.2458705003E+00 8.056E-04 0.138 -5 -3.2458703651E+00 1.066E-04 0.150 -6 -3.2458703635E+00 2.384E-05 0.131 -7 -3.2458703644E+00 1.163E-05 0.144 -8 -3.2458703636E+00 3.478E-06 0.138 -9 -3.2458703642E+00 1.010E-06 0.162 -10 -3.2458703643E+00 3.731E-07 0.140 +1 -3.2459372478E+00 1.497E-02 0.145 +2 -3.2458766662E+00 5.884E-03 0.135 +3 -3.2458717657E+00 2.509E-03 0.135 +4 -3.2458705003E+00 8.056E-04 0.135 +5 -3.2458703651E+00 1.066E-04 0.129 +6 -3.2458703635E+00 2.384E-05 0.144 +7 -3.2458703644E+00 1.163E-05 0.134 +8 -3.2458703636E+00 3.478E-06 0.127 +9 -3.2458703642E+00 1.010E-06 0.124 +10 -3.2458703643E+00 3.731E-07 0.129 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2458703643E+00 (Ha/atom) Total free energy : -1.0386785166E+02 (Ha) -Band structure energy : 4.5118630827E+00 (Ha) -Exchange correlation energy : -4.1653653264E+01 (Ha) +Band structure energy : 4.5118630828E+00 (Ha) +Exchange correlation energy : -4.1653653265E+01 (Ha) Self and correction energy : -1.6501179576E+02 (Ha) -Entropy*kb*T : -2.9701991747E-02 (Ha) Fermi level : 1.9810374638E-01 (Ha) -RMS force : 1.1894473515E-02 (Ha/Bohr) -Maximum force : 2.4566126649E-02 (Ha/Bohr) +RMS force : 1.1894473513E-02 (Ha/Bohr) +Maximum force : 2.4566126641E-02 (Ha/Bohr) Time for force calculation : 0.053 (sec) -Pressure : -3.1930001326E-01 (GPa) -Maximum stress : 2.3574676526E+00 (GPa) -Time for stress calculation : 0.100 (sec) -MD step time : 1.933 (sec) +Pressure : -3.1930001299E-01 (GPa) +Maximum stress : 2.3574676524E+00 (GPa) +Time for stress calculation : 0.089 (sec) +MD step time : 1.523 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2938057001027 15.2938057001027 15.2938057001027 +LATVEC_SCALE: 15.2938057001061 15.2938057001061 15.2938057001061 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -214,16 +216,16 @@ Mesh spacing : 0.305876 (Bohr) Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459632740E+00 1.521E-02 0.156 -2 -3.2459014273E+00 5.895E-03 0.150 -3 -3.2458965453E+00 2.545E-03 0.145 -4 -3.2458952462E+00 8.310E-04 0.149 -5 -3.2458951002E+00 1.072E-04 0.136 -6 -3.2458950988E+00 2.341E-05 0.143 -7 -3.2458950996E+00 1.095E-05 0.141 -8 -3.2458950986E+00 3.421E-06 0.135 -9 -3.2458950993E+00 9.738E-07 0.130 -10 -3.2458950993E+00 3.315E-07 0.133 +1 -3.2459632740E+00 1.521E-02 0.182 +2 -3.2459014273E+00 5.895E-03 0.136 +3 -3.2458965453E+00 2.545E-03 0.134 +4 -3.2458952462E+00 8.310E-04 0.127 +5 -3.2458951002E+00 1.072E-04 0.128 +6 -3.2458950988E+00 2.341E-05 0.127 +7 -3.2458950996E+00 1.095E-05 0.128 +8 -3.2458950986E+00 3.421E-06 0.126 +9 -3.2458950993E+00 9.738E-07 0.149 +10 -3.2458950993E+00 3.315E-07 0.129 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -237,15 +239,15 @@ Self and correction energy : -1.6501179366E+02 (Ha) Fermi level : 2.0038353246E-01 (Ha) RMS force : 1.2175109326E-02 (Ha/Bohr) Maximum force : 2.4474963063E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 4.3060818576E-01 (GPa) -Maximum stress : 2.0214540445E+00 (GPa) -Time for stress calculation : 0.100 (sec) -MD step time : 1.625 (sec) +Time for force calculation : 0.054 (sec) +Pressure : 4.3060818560E-01 (GPa) +Maximum stress : 2.0214540443E+00 (GPa) +Time for stress calculation : 0.091 (sec) +MD step time : 1.549 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2564949129866 15.2564949129866 15.2564949129866 +LATVEC_SCALE: 15.2564949129915 15.2564949129915 15.2564949129915 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -255,15 +257,15 @@ Mesh spacing : 0.30513 (Bohr) Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458947208E+00 1.527E-03 0.140 -2 -3.2458967763E+00 2.445E-04 0.155 -3 -3.2458968226E+00 1.388E-04 0.152 -4 -3.2458968248E+00 6.100E-05 0.138 -5 -3.2458968246E+00 2.465E-05 0.165 -6 -3.2458968252E+00 3.964E-06 0.137 -7 -3.2458968250E+00 2.585E-06 0.141 -8 -3.2458968247E+00 1.289E-06 0.130 -9 -3.2458968248E+00 4.542E-07 0.126 +1 -3.2458947208E+00 1.527E-03 0.134 +2 -3.2458967763E+00 2.445E-04 0.130 +3 -3.2458968226E+00 1.388E-04 0.131 +4 -3.2458968248E+00 6.100E-05 0.131 +5 -3.2458968246E+00 2.465E-05 0.125 +6 -3.2458968252E+00 3.964E-06 0.127 +7 -3.2458968250E+00 2.585E-06 0.126 +8 -3.2458968247E+00 1.289E-06 0.123 +9 -3.2458968248E+00 4.542E-07 0.117 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -278,14 +280,14 @@ Fermi level : 2.0234807298E-01 (Ha) RMS force : 1.2450839840E-02 (Ha/Bohr) Maximum force : 2.4468031695E-02 (Ha/Bohr) Time for force calculation : 0.052 (sec) -Pressure : 1.0991413403E+00 (GPa) -Maximum stress : 2.8137742500E+00 (GPa) -Time for stress calculation : 0.108 (sec) -MD step time : 1.495 (sec) +Pressure : 1.0991413406E+00 (GPa) +Maximum stress : 2.8137742503E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.321 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2346698394243 15.2346698394243 15.2346698394243 +LATVEC_SCALE: 15.2346698394347 15.2346698394347 15.2346698394347 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -295,37 +297,37 @@ Mesh spacing : 0.304693 (Bohr) Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458917748E+00 2.523E-03 0.158 -2 -3.2458954795E+00 2.763E-04 0.145 -3 -3.2458955245E+00 1.726E-04 0.148 -4 -3.2458955232E+00 6.531E-05 0.137 -5 -3.2458955223E+00 2.077E-05 0.139 -6 -3.2458955233E+00 6.894E-06 0.138 -7 -3.2458955231E+00 3.017E-06 0.138 -8 -3.2458955228E+00 1.279E-06 0.139 -9 -3.2458955228E+00 3.881E-07 0.130 +1 -3.2458917748E+00 2.523E-03 0.138 +2 -3.2458954795E+00 2.763E-04 0.130 +3 -3.2458955245E+00 1.726E-04 0.132 +4 -3.2458955232E+00 6.531E-05 0.129 +5 -3.2458955223E+00 2.077E-05 0.126 +6 -3.2458955233E+00 6.894E-06 0.121 +7 -3.2458955231E+00 3.017E-06 0.127 +8 -3.2458955228E+00 1.279E-06 0.125 +9 -3.2458955228E+00 3.881E-07 0.120 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2458955228E+00 (Ha/atom) Total free energy : -1.0386865673E+02 (Ha) -Band structure energy : 4.9718067439E+00 (Ha) +Band structure energy : 4.9718067438E+00 (Ha) Exchange correlation energy : -4.1856105172E+01 (Ha) Self and correction energy : -1.6501178527E+02 (Ha) -Entropy*kb*T : -2.7843931021E-02 (Ha) Fermi level : 2.0348858917E-01 (Ha) RMS force : 1.2691233334E-02 (Ha/Bohr) -Maximum force : 2.4563602112E-02 (Ha/Bohr) +Maximum force : 2.4563602111E-02 (Ha/Bohr) Time for force calculation : 0.052 (sec) -Pressure : 1.5402995531E+00 (GPa) -Maximum stress : 3.3373501815E+00 (GPa) -Time for stress calculation : 0.098 (sec) -MD step time : 1.471 (sec) +Pressure : 1.5402995535E+00 (GPa) +Maximum stress : 3.3373501817E+00 (GPa) +Time for stress calculation : 0.087 (sec) +MD step time : 1.322 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2341203893035 15.2341203893035 15.2341203893035 +LATVEC_SCALE: 15.2341203893249 15.2341203893249 15.2341203893249 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -335,37 +337,37 @@ Mesh spacing : 0.304682 (Bohr) Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459103098E+00 2.102E-03 0.146 -2 -3.2459130494E+00 2.773E-04 0.141 -3 -3.2459130895E+00 1.883E-04 0.139 -4 -3.2459130861E+00 6.309E-05 0.140 -5 -3.2459130862E+00 1.916E-05 0.151 -6 -3.2459130867E+00 6.518E-06 0.139 -7 -3.2459130868E+00 3.293E-06 0.132 -8 -3.2459130865E+00 1.320E-06 0.135 -9 -3.2459130864E+00 3.883E-07 0.128 +1 -3.2459103098E+00 2.102E-03 0.138 +2 -3.2459130494E+00 2.773E-04 0.136 +3 -3.2459130895E+00 1.883E-04 0.129 +4 -3.2459130861E+00 6.309E-05 0.131 +5 -3.2459130862E+00 1.916E-05 0.148 +6 -3.2459130867E+00 6.518E-06 0.126 +7 -3.2459130868E+00 3.293E-06 0.126 +8 -3.2459130865E+00 1.320E-06 0.121 +9 -3.2459130864E+00 3.883E-07 0.155 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2459130864E+00 (Ha/atom) Total free energy : -1.0386921877E+02 (Ha) -Band structure energy : 4.9596463140E+00 (Ha) +Band structure energy : 4.9596463139E+00 (Ha) Exchange correlation energy : -4.1864609715E+01 (Ha) Self and correction energy : -1.6501178027E+02 (Ha) -Entropy*kb*T : -2.7255063224E-02 (Ha) Fermi level : 2.0345834438E-01 (Ha) RMS force : 1.2867421367E-02 (Ha/Bohr) Maximum force : 2.5305821542E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 1.6584140823E+00 (GPa) -Maximum stress : 3.4697882883E+00 (GPa) -Time for stress calculation : 0.098 (sec) -MD step time : 1.449 (sec) +Time for force calculation : 0.054 (sec) +Pressure : 1.6584140820E+00 (GPa) +Maximum stress : 3.4697882879E+00 (GPa) +Time for stress calculation : 0.088 (sec) +MD step time : 1.389 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2563851128124 15.2563851128124 15.2563851128124 +LATVEC_SCALE: 15.2563851128403 15.2563851128403 15.2563851128403 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -375,37 +377,37 @@ Mesh spacing : 0.305128 (Bohr) Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459538605E+00 1.785E-03 0.158 -2 -3.2459562164E+00 2.120E-04 0.143 -3 -3.2459562596E+00 9.770E-05 0.141 -4 -3.2459562642E+00 3.866E-05 0.155 -5 -3.2459562644E+00 1.990E-05 0.139 -6 -3.2459562645E+00 5.019E-06 0.139 -7 -3.2459562648E+00 2.678E-06 0.150 -8 -3.2459562645E+00 1.065E-06 0.161 -9 -3.2459562645E+00 2.948E-07 0.136 +1 -3.2459538605E+00 1.785E-03 0.132 +2 -3.2459562164E+00 2.120E-04 0.128 +3 -3.2459562596E+00 9.770E-05 0.133 +4 -3.2459562642E+00 3.866E-05 0.125 +5 -3.2459562644E+00 1.990E-05 0.128 +6 -3.2459562645E+00 5.019E-06 0.149 +7 -3.2459562648E+00 2.678E-06 0.122 +8 -3.2459562645E+00 1.065E-06 0.124 +9 -3.2459562645E+00 2.948E-07 0.129 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2459562645E+00 (Ha/atom) Total free energy : -1.0387060046E+02 (Ha) -Band structure energy : 4.8351307715E+00 (Ha) -Exchange correlation energy : -4.1832807072E+01 (Ha) +Band structure energy : 4.8351307714E+00 (Ha) +Exchange correlation energy : -4.1832807071E+01 (Ha) Self and correction energy : -1.6501177573E+02 (Ha) -Entropy*kb*T : -2.6652325174E-02 (Ha) Fermi level : 2.0216217447E-01 (Ha) RMS force : 1.2966673390E-02 (Ha/Bohr) Maximum force : 2.5833694823E-02 (Ha/Bohr) Time for force calculation : 0.052 (sec) -Pressure : 1.4275677871E+00 (GPa) -Maximum stress : 3.1843129784E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.518 (sec) +Pressure : 1.4275677865E+00 (GPa) +Maximum stress : 3.1843129778E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.345 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.298466204976 15.298466204976 15.298466204976 +LATVEC_SCALE: 15.2984662050031 15.2984662050031 15.2984662050031 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -415,37 +417,37 @@ Mesh spacing : 0.305969 (Bohr) Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460082686E+00 2.134E-03 0.144 -2 -3.2460114417E+00 2.519E-04 0.144 -3 -3.2460114936E+00 1.074E-04 0.140 -4 -3.2460114989E+00 4.100E-05 0.136 -5 -3.2460114989E+00 2.236E-05 0.152 -6 -3.2460114992E+00 8.544E-06 0.138 -7 -3.2460114996E+00 3.134E-06 0.139 -8 -3.2460114995E+00 1.037E-06 0.133 -9 -3.2460114992E+00 3.442E-07 0.132 +1 -3.2460082686E+00 2.134E-03 0.134 +2 -3.2460114417E+00 2.519E-04 0.131 +3 -3.2460114936E+00 1.074E-04 0.130 +4 -3.2460114989E+00 4.100E-05 0.162 +5 -3.2460114989E+00 2.236E-05 0.128 +6 -3.2460114992E+00 8.544E-06 0.127 +7 -3.2460114996E+00 3.134E-06 0.123 +8 -3.2460114995E+00 1.037E-06 0.124 +9 -3.2460114992E+00 3.442E-07 0.123 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2460114992E+00 (Ha/atom) Total free energy : -1.0387236798E+02 (Ha) -Band structure energy : 4.6144488852E+00 (Ha) +Band structure energy : 4.6144488850E+00 (Ha) Exchange correlation energy : -4.1766392175E+01 (Ha) Self and correction energy : -1.6501177082E+02 (Ha) -Entropy*kb*T : -2.6093053583E-02 (Ha) Fermi level : 1.9978185911E-01 (Ha) RMS force : 1.3000939744E-02 (Ha/Bohr) Maximum force : 2.5910884025E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 8.9835483648E-01 (GPa) -Maximum stress : 2.5577804275E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.464 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 8.9835483600E-01 (GPa) +Maximum stress : 2.5577804270E+00 (GPa) +Time for stress calculation : 0.088 (sec) +MD step time : 1.369 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3533552954626 15.3533552954626 15.3533552954626 +LATVEC_SCALE: 15.3533552954823 15.3533552954823 15.3533552954823 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -455,37 +457,37 @@ Mesh spacing : 0.307067 (Bohr) Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460508191E+00 2.667E-03 0.494 -2 -3.2460553272E+00 2.998E-04 0.139 -3 -3.2460553890E+00 1.212E-04 0.142 -4 -3.2460553943E+00 4.440E-05 0.134 -5 -3.2460553942E+00 2.270E-05 0.140 -6 -3.2460553945E+00 7.475E-06 0.147 -7 -3.2460553952E+00 3.207E-06 0.138 -8 -3.2460553949E+00 9.880E-07 0.138 -9 -3.2460553946E+00 3.383E-07 0.131 +1 -3.2460508191E+00 2.667E-03 0.138 +2 -3.2460553272E+00 2.998E-04 0.135 +3 -3.2460553890E+00 1.212E-04 0.129 +4 -3.2460553943E+00 4.440E-05 0.129 +5 -3.2460553942E+00 2.270E-05 0.132 +6 -3.2460553944E+00 7.475E-06 0.126 +7 -3.2460553952E+00 3.207E-06 0.129 +8 -3.2460553949E+00 9.880E-07 0.118 +9 -3.2460553946E+00 3.383E-07 0.128 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2460553946E+00 (Ha/atom) Total free energy : -1.0387377263E+02 (Ha) -Band structure energy : 4.3337618929E+00 (Ha) +Band structure energy : 4.3337618928E+00 (Ha) Exchange correlation energy : -4.1678360194E+01 (Ha) Self and correction energy : -1.6501176463E+02 (Ha) -Entropy*kb*T : -2.5644021960E-02 (Ha) Fermi level : 1.9672552563E-01 (Ha) RMS force : 1.3001228091E-02 (Ha/Bohr) Maximum force : 2.6034899399E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 1.9167468426E-01 (GPa) -Maximum stress : 1.7507340318E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.799 (sec) +Time for force calculation : 0.053 (sec) +Pressure : 1.9167468421E-01 (GPa) +Maximum stress : 1.7507340317E+00 (GPa) +Time for stress calculation : 0.085 (sec) +MD step time : 1.378 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4114193191544 15.4114193191544 15.4114193191544 +LATVEC_SCALE: 15.4114193191661 15.4114193191661 15.4114193191661 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -495,38 +497,38 @@ Mesh spacing : 0.308228 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460673530E+00 3.031E-03 0.145 -2 -3.2460729808E+00 3.157E-04 0.134 -3 -3.2460730474E+00 1.650E-04 0.142 -4 -3.2460730488E+00 6.373E-05 0.146 -5 -3.2460730502E+00 2.816E-05 0.145 -6 -3.2460730503E+00 6.234E-06 0.137 -7 -3.2460730506E+00 3.745E-06 0.144 -8 -3.2460730506E+00 1.751E-06 0.139 -9 -3.2460730501E+00 5.289E-07 0.144 -10 -3.2460730503E+00 1.270E-07 0.129 +1 -3.2460673530E+00 3.031E-03 0.138 +2 -3.2460729808E+00 3.157E-04 0.127 +3 -3.2460730474E+00 1.650E-04 0.131 +4 -3.2460730488E+00 6.373E-05 0.131 +5 -3.2460730502E+00 2.816E-05 0.130 +6 -3.2460730503E+00 6.234E-06 0.125 +7 -3.2460730506E+00 3.745E-06 0.122 +8 -3.2460730506E+00 1.751E-06 0.122 +9 -3.2460730501E+00 5.289E-07 0.126 +10 -3.2460730503E+00 1.270E-07 0.123 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2460730503E+00 (Ha/atom) Total free energy : -1.0387433761E+02 (Ha) -Band structure energy : 4.0407376889E+00 (Ha) +Band structure energy : 4.0407376888E+00 (Ha) Exchange correlation energy : -4.1586043705E+01 (Ha) Self and correction energy : -1.6501175791E+02 (Ha) -Entropy*kb*T : -2.5324700180E-02 (Ha) Fermi level : 1.9352471324E-01 (Ha) RMS force : 1.2999817165E-02 (Ha/Bohr) Maximum force : 2.6492391234E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : -5.3299924620E-01 (GPa) -Maximum stress : 2.2279699024E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.600 (sec) +Time for force calculation : 0.052 (sec) +Pressure : -5.3299924611E-01 (GPa) +Maximum stress : 2.2279699022E+00 (GPa) +Time for stress calculation : 0.085 (sec) +MD step time : 1.448 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4624465087617 15.4624465087617 15.4624465087617 +LATVEC_SCALE: 15.4624465087667 15.4624465087667 15.4624465087667 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -536,15 +538,15 @@ Mesh spacing : 0.309249 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460640207E+00 3.092E-03 0.161 -2 -3.2460698068E+00 2.962E-04 0.141 -3 -3.2460698684E+00 1.172E-04 0.152 -4 -3.2460698734E+00 4.309E-05 0.132 -5 -3.2460698734E+00 2.312E-05 0.132 -6 -3.2460698738E+00 8.314E-06 0.130 -7 -3.2460698741E+00 3.273E-06 0.133 -8 -3.2460698743E+00 9.979E-07 0.130 -9 -3.2460698742E+00 3.588E-07 0.132 +1 -3.2460640207E+00 3.092E-03 0.140 +2 -3.2460698068E+00 2.962E-04 0.131 +3 -3.2460698684E+00 1.172E-04 0.135 +4 -3.2460698734E+00 4.309E-05 0.130 +5 -3.2460698734E+00 2.312E-05 0.131 +6 -3.2460698738E+00 8.314E-06 0.128 +7 -3.2460698741E+00 3.273E-06 0.124 +8 -3.2460698743E+00 9.979E-07 0.126 +9 -3.2460698742E+00 3.588E-07 0.122 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -558,15 +560,15 @@ Self and correction energy : -1.6501174972E+02 (Ha) Fermi level : 1.9071618658E-01 (Ha) RMS force : 1.3016022892E-02 (Ha/Bohr) Maximum force : 2.6870861078E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -1.1253379461E+00 (GPa) -Maximum stress : 2.6491188617E+00 (GPa) -Time for stress calculation : 0.094 (sec) -MD step time : 1.435 (sec) +Time for force calculation : 0.050 (sec) +Pressure : -1.1253379463E+00 (GPa) +Maximum stress : 2.6491188619E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.334 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.629 sec +Total walltime : 17.470 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd index 5e8c6922..85144c9c 100644 --- a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd +++ b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 21 -:MDTM: 1.45 +:MDTM: 1.23 :TEL: 1120 -:TIO: 1109.79673840224 +:TIO: 1109.79673840231 :TEN: -3.2407651381E+00 :KEN: 5.1070327252E-03 :KENIG: 5.2717757164E-03 :FEN: -3.2458721709E+00 :UEN: -3.2449439599E+00 :TSEN: -9.2821100091E-04 +:NPT_NH_HAMIL: -3.2406498300E+00 :R: 3.8860974822E-01 2.7650965414E-01 1.5643773399E-01 3.8601143839E+00 1.5311576073E+01 4.0171788974E+00 @@ -71,96 +74,110 @@ 1.1587911781E+01 1.1512319663E+01 7.7605885137E+00 :V: -6.0473110569E-05 5.3039933103E-04 3.0057587953E-04 - 8.9281985894E-05 -4.6389912369E-05 3.4445945812E-04 + 8.9281985895E-05 -4.6389912369E-05 3.4445945812E-04 4.0990640865E-04 -2.5400973815E-04 -2.5875901930E-04 -2.0507444884E-04 -3.8474000704E-05 -2.8063738394E-04 - 2.0050133040E-04 3.1070821816E-04 -3.4039414889E-05 + 2.0050133040E-04 3.1070821816E-04 -3.4039414890E-05 -1.4525820588E-04 3.2139533995E-04 -4.3357468448E-05 - -5.3514407334E-04 -3.5909826041E-04 2.0495609703E-04 - 1.7707199629E-05 1.3418421005E-04 2.6572871044E-04 - 2.0095089720E-04 -2.7169268498E-04 7.2517061755E-05 + -5.3514407334E-04 -3.5909826040E-04 2.0495609703E-04 + 1.7707199630E-05 1.3418421005E-04 2.6572871044E-04 + 2.0095089720E-04 -2.7169268498E-04 7.2517061754E-05 -2.6120827121E-04 4.2011271236E-05 -3.9524458159E-04 - 1.4265843715E-05 6.9553885926E-05 -2.3405790379E-04 - 8.8802498158E-05 -2.6822489755E-04 3.2512918912E-04 - 3.9411960668E-04 3.1813892538E-05 2.6804822482E-04 + 1.4265843716E-05 6.9553885926E-05 -2.3405790379E-04 + 8.8802498157E-05 -2.6822489755E-04 3.2512918912E-04 + 3.9411960668E-04 3.1813892537E-05 2.6804822482E-04 5.1672217812E-04 2.7581464431E-04 -5.5210561434E-05 -4.8943357721E-04 4.3496281471E-04 -2.0019658532E-04 - 2.0409834850E-05 -5.7025449970E-04 -3.4130126718E-05 + 2.0409834850E-05 -5.7025449970E-04 -3.4130126719E-05 1.2941473267E-04 1.1806682112E-04 1.4097194738E-04 - -1.6154077729E-04 3.3699002956E-05 2.9505821745E-05 + -1.6154077729E-04 3.3699002956E-05 2.9505821744E-05 2.2509537171E-04 -2.8503928839E-04 -6.0181012131E-04 -2.2488785603E-04 -2.3730778526E-05 -2.2672284413E-04 9.6031862964E-05 -1.3642851583E-04 9.1164289892E-05 -3.1988281615E-04 5.7737383782E-05 2.9454690666E-05 2.3733145841E-04 2.4263788789E-04 -4.0880777954E-05 - -6.9531450185E-04 -1.8787740552E-06 1.2773529769E-04 - 1.9458291278E-04 -1.7611508559E-04 -3.9319641957E-04 - -4.8254867789E-05 -2.0428845544E-04 4.1200669338E-04 - 3.5216233778E-04 -9.2913366243E-05 2.1389499792E-05 + -6.9531450185E-04 -1.8787740558E-06 1.2773529769E-04 + 1.9458291278E-04 -1.7611508559E-04 -3.9319641958E-04 + -4.8254867790E-05 -2.0428845544E-04 4.1200669338E-04 + 3.5216233778E-04 -9.2913366242E-05 2.1389499791E-05 -2.0822526499E-04 1.7749588319E-04 2.0299620526E-04 - 2.8944370971E-05 1.1264376359E-05 -5.3463840600E-05 + 2.8944370970E-05 1.1264376359E-05 -5.3463840600E-05 -2.6104297747E-04 -3.8182022141E-04 -4.5187044892E-04 - 2.7848988464E-04 3.1477413021E-04 2.3126234140E-04 - 1.3108128009E-04 1.7304076350E-05 2.4533286415E-04 + 2.7848988464E-04 3.1477413020E-04 2.3126234140E-04 + 1.3108128009E-04 1.7304076349E-05 2.4533286415E-04 :F: - -2.9088949478E-03 -3.6274781315E-03 -1.2865608986E-03 - 1.0178591288E-02 4.3587994595E-04 -4.2921918587E-03 - -1.0878972003E-02 2.1361117640E-03 -5.4950169883E-03 - 6.6311800733E-03 -1.0671993662E-03 6.8218937472E-03 - -9.4152064528E-04 -5.1860309502E-03 -5.6800479439E-04 - -2.9479109836E-03 1.9086101215E-03 1.3032570788E-03 - 8.0172361633E-03 2.9430656078E-03 1.0713846344E-03 - -7.3863341472E-05 5.1570931112E-04 -9.5030118816E-04 - -1.8491030104E-02 4.3856124846E-04 -6.6428781189E-03 - 1.0885540294E-02 -1.3316384632E-03 1.1666108390E-02 - 8.4768822669E-04 6.3874572105E-06 8.6057869213E-04 - 4.9083598586E-03 3.1518498855E-04 3.0637053093E-04 - -1.0626023454E-03 2.5988562774E-03 5.2983801378E-04 - -5.4637800105E-03 -4.3657308656E-03 7.5163146385E-05 - 5.5043911518E-03 -4.1679546418E-03 -2.8187306992E-04 - -1.6532100277E-03 -2.5434788391E-03 2.2269320125E-03 - 7.2853183138E-03 -2.5283266893E-03 -7.5087212842E-04 - -3.7541703860E-03 1.9570465771E-04 1.0717841863E-02 - 2.6848418870E-03 -2.8587561013E-03 -1.4625954323E-02 - -1.5717735388E-02 9.4213415299E-03 3.9118321838E-05 - 2.1763433573E-02 -3.1185284939E-03 5.4713739716E-04 - -1.8629612648E-03 -6.9335922240E-04 1.6115982073E-02 - 5.5126549128E-03 -8.3765163444E-04 -1.7559423078E-02 - -2.3039979943E-02 5.0814477354E-03 6.8770324005E-03 - 3.2594639827E-03 3.1831312834E-03 -1.1728950296E-02 - -1.0647444118E-02 -1.6399894248E-03 1.0830580632E-02 - 1.3408973863E-02 2.2995108290E-03 -3.8701811751E-03 - -1.6022941987E-03 -1.1660192176E-03 8.9258828791E-03 - 1.0826841882E-02 3.4091486101E-03 -1.4363426128E-02 - -2.4422017318E-02 -2.5931605795E-04 -4.6595332932E-04 - 1.8839235816E-02 1.1403255972E-03 -8.4707300630E-03 - -5.0853642608E-03 -6.3751886528E-04 1.2437215625E-02 + -2.9088949478E-03 -3.6274781311E-03 -1.2865608990E-03 + 1.0178591288E-02 4.3587994612E-04 -4.2921918584E-03 + -1.0878972004E-02 2.1361117643E-03 -5.4950169879E-03 + 6.6311800728E-03 -1.0671993659E-03 6.8218937475E-03 + -9.4152064532E-04 -5.1860309506E-03 -5.6800479471E-04 + -2.9479109828E-03 1.9086101209E-03 1.3032570790E-03 + 8.0172361632E-03 2.9430656071E-03 1.0713846345E-03 + -7.3863342530E-05 5.1570931061E-04 -9.5030118829E-04 + -1.8491030104E-02 4.3856124880E-04 -6.6428781187E-03 + 1.0885540295E-02 -1.3316384629E-03 1.1666108390E-02 + 8.4768822658E-04 6.3874581494E-06 8.6057869227E-04 + 4.9083598578E-03 3.1518498896E-04 3.0637053073E-04 + -1.0626023449E-03 2.5988562770E-03 5.2983801374E-04 + -5.4637800102E-03 -4.3657308659E-03 7.5163145926E-05 + 5.5043911517E-03 -4.1679546421E-03 -2.8187307010E-04 + -1.6532100280E-03 -2.5434788400E-03 2.2269320121E-03 + 7.2853183134E-03 -2.5283266906E-03 -7.5087212770E-04 + -3.7541703852E-03 1.9570465674E-04 1.0717841863E-02 + 2.6848418877E-03 -2.8587561017E-03 -1.4625954323E-02 + -1.5717735388E-02 9.4213415295E-03 3.9118321972E-05 + 2.1763433574E-02 -3.1185284931E-03 5.4713739724E-04 + -1.8629612640E-03 -6.9335922097E-04 1.6115982073E-02 + 5.5126549124E-03 -8.3765163402E-04 -1.7559423078E-02 + -2.3039979945E-02 5.0814477358E-03 6.8770324009E-03 + 3.2594639833E-03 3.1831312826E-03 -1.1728950297E-02 + -1.0647444117E-02 -1.6399894251E-03 1.0830580632E-02 + 1.3408973863E-02 2.2995108282E-03 -3.8701811752E-03 + -1.6022942001E-03 -1.1660192186E-03 8.9258828792E-03 + 1.0826841883E-02 3.4091486107E-03 -1.4363426129E-02 + -2.4422017318E-02 -2.5931605748E-04 -4.6595332912E-04 + 1.8839235816E-02 1.1403255986E-03 -8.4707300631E-03 + -5.0853642607E-03 -6.3751886400E-04 1.2437215625E-02 :LATVEC_SCALE: 1.5337502885E+01 1.5337502885E+01 1.5337502885E+01 :STRIO: - -1.0279907076E+00 1.1833532483E-03 -3.3831900262E-02 - 1.1833532483E-03 -8.0130241080E-01 -1.6172364696E-01 + -1.0279907076E+00 1.1833532477E-03 -3.3831900262E-02 + 1.1833532477E-03 -8.0130241080E-01 -1.6172364696E-01 -3.3831900262E-02 -1.6172364696E-01 -8.4371576691E-01 :STRESS: - -1.1384315546E+00 -3.1962171288E-01 1.0562187658E+00 - -3.1962171288E-01 2.3717833152E+00 2.8404399357E-02 - 1.0562187658E+00 2.8404399357E-02 -2.5602542765E-01 + -1.1384315548E+00 -3.1962171290E-01 1.0562187658E+00 + -3.1962171290E-01 2.3717833149E+00 2.8404399352E-02 + 1.0562187658E+00 2.8404399352E-02 -2.5602542783E-01 :PRESIO: 8.9100296178E-01 -:PRES: -3.2577544432E-01 +:PRES: -3.2577544409E-01 :PRESIG: 9.1708445905E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1097967384E+03 0.0000000000E+00 +:TENST: -3.2407651381E+00 0.0000000000E+00 +:KENST: 5.1070327252E-03 0.0000000000E+00 +:FENST: -3.2458721709E+00 0.0000000000E+00 +:UENST: -3.2449439599E+00 0.0000000000E+00 +:TSENST: -9.2821100091E-04 0.0000000000E+00 +:AVGV: + 4.6178610599E-04 + 3.8052946554E-04 +:MAXV: + 6.8470179601E-04 + 7.0695268056E-04 :MIND: - 4.9425112343E+00 - 4.7886013267E+00 - 4.9726807443E+00 +Al - Al: 4.9425112343E+00 +Si - Si: 4.7886013267E+00 +Al - Si: 4.9726807443E+00 :MDSTEP: 22 -:MDTM: 1.43 +:MDTM: 1.23 :TEL: 1120 -:TIO: 1116.65647946164 +:TIO: 1116.65647946172 :TEN: -3.2407523168E+00 :KEN: 5.1385996968E-03 :KENIG: 5.3043609774E-03 :FEN: -3.2458909165E+00 :UEN: -3.2449835654E+00 :TSEN: -9.0735104147E-04 +:NPT_NH_HAMIL: -3.2406025114E+00 :R: 3.8595878993E-01 2.8881240749E-01 1.6342002619E-01 3.8513663732E+00 1.5266452569E+01 4.0141217689E+00 @@ -192,100 +209,114 @@ 1.1361850905E+01 3.9185284652E+00 7.7458810448E+00 2.9456032393E-01 1.1472278939E+01 1.1476405036E+01 3.7308397169E+00 1.1270402236E+01 7.9044466261E+00 - 7.7552209691E+00 1.1637535271E+01 1.1620619501E+01 + 7.7552209691E+00 1.1637535271E+01 1.1620619502E+01 1.1557814687E+01 1.1479673896E+01 7.7445259172E+00 :V: -6.1962200541E-05 5.2876079113E-04 3.0003527931E-04 - 9.4448402365E-05 -4.6186772084E-05 3.4241859424E-04 + 9.4448402366E-05 -4.6186772084E-05 3.4241859424E-04 4.0456667106E-04 -2.5302382467E-04 -2.6162407042E-04 -2.0180351591E-04 -3.9026181766E-05 -2.7729749325E-04 - 2.0009869590E-04 3.0820432125E-04 -3.4338196239E-05 + 2.0009869590E-04 3.0820432125E-04 -3.4338196241E-05 -1.4679754176E-04 3.2247393609E-04 -4.2715717289E-05 -5.3129298608E-04 -3.5774319284E-04 2.0557040723E-04 - 1.7676325461E-05 1.3449271574E-04 2.6534516185E-04 - 1.9169619666E-04 -2.7156941553E-04 6.9192440245E-05 + 1.7676325462E-05 1.3449271574E-04 2.6534516185E-04 + 1.9169619666E-04 -2.7156941553E-04 6.9192440244E-05 -2.5581161370E-04 4.1354718780E-05 -3.8950251525E-04 - 1.4698572942E-05 6.9582182544E-05 -2.3370819497E-04 - 9.1310360298E-05 -2.6816261071E-04 3.2540093836E-04 + 1.4698572943E-05 6.9582182544E-05 -2.3370819497E-04 + 9.1310360297E-05 -2.6816261071E-04 3.2540093836E-04 3.9372569763E-04 3.3136262629E-05 2.6841211620E-04 5.1415245010E-04 2.7371193931E-04 -5.5192551865E-05 -4.8683352659E-04 4.3301724502E-04 -2.0041093855E-04 - 1.9583289537E-05 -5.7174304843E-04 -3.3019133949E-05 + 1.9583289536E-05 -5.7174304843E-04 -3.3019133949E-05 1.3299182433E-04 1.1688416788E-04 1.4065889912E-04 - -1.6341827019E-04 3.3805989406E-05 3.4710282959E-05 + -1.6341827019E-04 3.3805989406E-05 3.4710282958E-05 2.2647758411E-04 -2.8652738917E-04 -6.0911475844E-04 -2.3258568271E-04 -1.9173788479E-05 -2.2678562281E-04 1.0661295775E-04 -1.3798892600E-04 9.1462295932E-05 -3.2090092000E-04 5.7422199376E-05 3.7275051029E-05 - 2.4008842911E-04 2.4231943795E-04 -4.9404743359E-05 - -7.0673025183E-04 5.8299828327E-07 1.3111393016E-04 + 2.4008842911E-04 2.4231943795E-04 -4.9404743358E-05 + -7.0673025183E-04 5.8299828285E-07 1.3111393015E-04 1.9623258483E-04 -1.7463604344E-04 -3.9902197313E-04 -5.3431973702E-05 -2.0515683539E-04 4.1740368176E-04 - 3.5878723107E-04 -9.1832528267E-05 1.9521736241E-05 + 3.5878723107E-04 -9.1832528267E-05 1.9521736240E-05 -2.0907679723E-04 1.7699482343E-04 2.0739483474E-04 - 3.4201450760E-05 1.2920497301E-05 -6.0443574699E-05 + 3.4201450760E-05 1.2920497301E-05 -6.0443574700E-05 -2.7297189924E-04 -3.8208353397E-04 -4.5225915072E-04 2.8771970212E-04 3.1544020592E-04 2.2724083061E-04 - 1.2866418828E-04 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1.2695712591E+00 - -4.0329668814E-01 2.6572983951E+00 3.3786954858E-02 - 1.2695712591E+00 3.3786954858E-02 1.0230253225E+00 + -2.9289250079E-01 -4.0329668814E-01 1.2695712591E+00 + -4.0329668814E-01 2.6572983955E+00 3.3786954855E-02 + 1.2695712591E+00 3.3786954855E-02 1.0230253228E+00 :PRESIO: 8.5767641382E-01 -:PRES: -1.1291437388E+00 +:PRES: -1.1291437392E+00 :PRESIG: 8.8296388241E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1145978089E+03 1.0355666607E+01 +:TENST: -3.2408207606E+00 1.1370080863E-04 +:KENST: 5.1291261621E-03 4.7654427540E-05 +:FENST: -3.2459498868E+00 7.2607950395E-05 +:UENST: -3.2451026972E+00 1.1792458497E-04 +:TSENST: -8.4718963316E-04 4.7725470236E-05 +:AVGV: + 4.2398442395E-04 + 4.1542246204E-04 +:MAXV: + 6.2501457674E-04 + 7.8009655670E-04 :MIND: - 4.8988671571E+00 - 4.7601989676E+00 - 4.8047529851E+00 +Al - Al: 4.8988671571E+00 +Si - Si: 4.7601989676E+00 +Al - Si: 4.8047529851E+00 diff --git a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout index b1f1b3b2..7ef30f17 100644 --- a/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout +++ b/tests/Al16Si16_NPTNH_restart/standard/Al16Si16_NPTNH_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:25:36 2023 * +* Start time: Tue Sep 5 12:00:04 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -57,6 +57,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -77,6 +78,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 15.000000000000000 Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -107,8 +109,8 @@ Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 8.02 8.02 8.02 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 293.59 MB -Estimated memory per processor : 6.12 MB +Estimated total memory usage : 349.47 MB +Estimated memory per processor : 7.28 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -122,28 +124,28 @@ Mesh spacing : 0.35762 (Bohr) Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2352647468E+00 1.227E-01 0.472 -2 -3.2423219782E+00 4.237E-02 0.126 -3 -3.2443344083E+00 2.083E-02 0.125 -4 -3.2452126786E+00 1.533E-02 0.125 -5 -3.2455808958E+00 9.580E-03 0.125 -6 -3.2457306523E+00 4.035E-03 0.138 -7 -3.2457919223E+00 2.163E-03 0.126 -8 -3.2458154990E+00 1.559E-03 0.123 -9 -3.2458241818E+00 7.104E-04 0.122 -10 -3.2458274133E+00 4.309E-04 0.121 -11 -3.2458286205E+00 4.975E-04 0.121 -12 -3.2458290173E+00 3.435E-04 0.121 -13 -3.2458291424E+00 5.979E-05 0.120 -14 -3.2458291922E+00 5.345E-05 0.118 -15 -3.2458292095E+00 3.627E-05 0.119 -16 -3.2458292151E+00 4.270E-06 0.116 -17 -3.2458292174E+00 8.983E-06 0.117 -18 -3.2458292180E+00 1.831E-06 0.116 -19 -3.2458292184E+00 3.419E-06 0.117 -20 -3.2458292186E+00 1.994E-06 0.115 -21 -3.2458292187E+00 6.552E-07 0.115 -22 -3.2458292185E+00 4.242E-07 0.114 +1 -3.2352647468E+00 1.227E-01 0.392 +2 -3.2423219782E+00 4.237E-02 0.109 +3 -3.2443344083E+00 2.083E-02 0.108 +4 -3.2452126786E+00 1.533E-02 0.110 +5 -3.2455808958E+00 9.580E-03 0.108 +6 -3.2457306523E+00 4.035E-03 0.107 +7 -3.2457919223E+00 2.163E-03 0.107 +8 -3.2458154990E+00 1.559E-03 0.106 +9 -3.2458241818E+00 7.104E-04 0.105 +10 -3.2458274133E+00 4.309E-04 0.104 +11 -3.2458286205E+00 4.975E-04 0.103 +12 -3.2458290173E+00 3.435E-04 0.106 +13 -3.2458291424E+00 5.979E-05 0.102 +14 -3.2458291922E+00 5.345E-05 0.101 +15 -3.2458292095E+00 3.627E-05 0.104 +16 -3.2458292151E+00 4.270E-06 0.102 +17 -3.2458292174E+00 8.983E-06 0.101 +18 -3.2458292180E+00 1.831E-06 0.101 +19 -3.2458292184E+00 3.419E-06 0.100 +20 -3.2458292186E+00 1.994E-06 0.099 +21 -3.2458292187E+00 6.552E-07 0.099 +22 -3.2458292185E+00 4.242E-07 0.097 Total number of SCF: 22 ==================================================================== Energy and force calculation @@ -156,12 +158,12 @@ Self and correction energy : -1.6501147837E+02 (Ha) -Entropy*kb*T : -3.0408951783E-02 (Ha) Fermi level : 1.9606330636E-01 (Ha) RMS force : 1.1628047760E-02 (Ha/Bohr) -Maximum force : 2.5195769646E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) +Maximum force : 2.5195769643E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) Pressure : -1.0013574623E+00 (GPa) Maximum stress : 2.8196064917E+00 (GPa) -Time for stress calculation : 0.122 (sec) -MD step time : 3.540 (sec) +Time for stress calculation : 0.110 (sec) +MD step time : 2.814 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -175,16 +177,16 @@ Mesh spacing : 0.356686 (Bohr) Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459391716E+00 1.500E-02 0.130 -2 -3.2458786874E+00 5.972E-03 0.127 -3 -3.2458735963E+00 2.531E-03 0.147 -4 -3.2458723135E+00 8.232E-04 0.122 -5 -3.2458721722E+00 1.137E-04 0.119 -6 -3.2458721705E+00 2.337E-05 0.118 -7 -3.2458721716E+00 1.120E-05 0.117 -8 -3.2458721704E+00 3.309E-06 0.115 -9 -3.2458721710E+00 9.198E-07 0.114 -10 -3.2458721709E+00 3.202E-07 0.113 +1 -3.2459391716E+00 1.500E-02 0.112 +2 -3.2458786874E+00 5.972E-03 0.106 +3 -3.2458735963E+00 2.531E-03 0.106 +4 -3.2458723135E+00 8.232E-04 0.106 +5 -3.2458721722E+00 1.137E-04 0.102 +6 -3.2458721705E+00 2.337E-05 0.102 +7 -3.2458721716E+00 1.120E-05 0.100 +8 -3.2458721704E+00 3.309E-06 0.100 +9 -3.2458721710E+00 9.198E-07 0.097 +10 -3.2458721709E+00 3.202E-07 0.097 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -197,16 +199,16 @@ Self and correction energy : -1.6501148300E+02 (Ha) -Entropy*kb*T : -2.9702752029E-02 (Ha) Fermi level : 1.9811420672E-01 (Ha) RMS force : 1.1897320741E-02 (Ha/Bohr) -Maximum force : 2.4575503281E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : -3.2577544432E-01 (GPa) -Maximum stress : 2.3717833152E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.723 (sec) +Maximum force : 2.4575503283E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : -3.2577544409E-01 (GPa) +Maximum stress : 2.3717833149E+00 (GPa) +Time for stress calculation : 0.105 (sec) +MD step time : 1.237 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2934489204009 15.2934489204009 15.2934489204009 +LATVEC_SCALE: 15.293448920404 15.293448920404 15.293448920404 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -216,16 +218,16 @@ Mesh spacing : 0.355662 (Bohr) Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459592174E+00 1.523E-02 0.129 -2 -3.2458974185E+00 5.961E-03 0.125 -3 -3.2458923968E+00 2.573E-03 0.124 -4 -3.2458910696E+00 8.469E-04 0.122 -5 -3.2458909180E+00 1.148E-04 0.120 -6 -3.2458909162E+00 2.322E-05 0.118 -7 -3.2458909173E+00 1.085E-05 0.117 -8 -3.2458909160E+00 3.270E-06 0.116 -9 -3.2458909167E+00 9.049E-07 0.114 -10 -3.2458909165E+00 3.080E-07 0.113 +1 -3.2459592174E+00 1.523E-02 0.112 +2 -3.2458974185E+00 5.961E-03 0.107 +3 -3.2458923968E+00 2.573E-03 0.106 +4 -3.2458910696E+00 8.469E-04 0.105 +5 -3.2458909180E+00 1.148E-04 0.103 +6 -3.2458909162E+00 2.322E-05 0.102 +7 -3.2458909173E+00 1.085E-05 0.100 +8 -3.2458909160E+00 3.270E-06 0.099 +9 -3.2458909167E+00 9.049E-07 0.098 +10 -3.2458909165E+00 3.080E-07 0.097 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -238,16 +240,16 @@ Self and correction energy : -1.6501148524E+02 (Ha) -Entropy*kb*T : -2.9035233327E-02 (Ha) Fermi level : 2.0040673897E-01 (Ha) RMS force : 1.2181930738E-02 (Ha/Bohr) -Maximum force : 2.4384846871E-02 (Ha/Bohr) +Maximum force : 2.4384846872E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 4.2824304019E-01 (GPa) -Maximum stress : 2.0232165813E+00 (GPa) -Time for stress calculation : 0.122 (sec) -MD step time : 1.430 (sec) +Pressure : 4.2824303984E-01 (GPa) +Maximum stress : 2.0232165811E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.235 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2558846146179 15.2558846146179 15.2558846146179 +LATVEC_SCALE: 15.2558846146192 15.2558846146192 15.2558846146192 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -257,15 +259,15 @@ Mesh spacing : 0.354788 (Bohr) Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458855715E+00 1.523E-03 0.124 -2 -3.2458873730E+00 2.294E-04 0.123 -3 -3.2458874144E+00 1.212E-04 0.119 -4 -3.2458874160E+00 5.439E-05 0.122 -5 -3.2458874166E+00 2.519E-05 0.118 -6 -3.2458874167E+00 5.172E-06 0.116 -7 -3.2458874168E+00 3.022E-06 0.116 -8 -3.2458874164E+00 1.294E-06 0.115 -9 -3.2458874163E+00 3.723E-07 0.113 +1 -3.2458855715E+00 1.523E-03 0.135 +2 -3.2458873730E+00 2.294E-04 0.103 +3 -3.2458874144E+00 1.212E-04 0.102 +4 -3.2458874160E+00 5.439E-05 0.102 +5 -3.2458874166E+00 2.519E-05 0.103 +6 -3.2458874167E+00 5.172E-06 0.100 +7 -3.2458874168E+00 3.022E-06 0.099 +8 -3.2458874164E+00 1.294E-06 0.099 +9 -3.2458874163E+00 3.723E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -279,15 +281,15 @@ Self and correction energy : -1.6501148511E+02 (Ha) Fermi level : 2.0238559132E-01 (Ha) RMS force : 1.2461048182E-02 (Ha/Bohr) Maximum force : 2.4380044332E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 1.1011039700E+00 (GPa) -Maximum stress : 2.8210057817E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.294 (sec) +Time for force calculation : 0.064 (sec) +Pressure : 1.1011039701E+00 (GPa) +Maximum stress : 2.8210057818E+00 (GPa) +Time for stress calculation : 0.108 (sec) +MD step time : 1.147 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2338321790094 15.2338321790094 15.2338321790094 +LATVEC_SCALE: 15.2338321790106 15.2338321790106 15.2338321790106 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -297,15 +299,15 @@ Mesh spacing : 0.354275 (Bohr) Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458781313E+00 2.508E-03 0.124 -2 -3.2458812720E+00 2.650E-04 0.121 -3 -3.2458813096E+00 1.365E-04 0.120 -4 -3.2458813105E+00 5.296E-05 0.119 -5 -3.2458813108E+00 1.990E-05 0.118 -6 -3.2458813113E+00 7.710E-06 0.143 -7 -3.2458813117E+00 3.563E-06 0.116 -8 -3.2458813116E+00 1.292E-06 0.116 -9 -3.2458813114E+00 3.070E-07 0.113 +1 -3.2458781313E+00 2.508E-03 0.108 +2 -3.2458812720E+00 2.650E-04 0.104 +3 -3.2458813096E+00 1.365E-04 0.103 +4 -3.2458813105E+00 5.296E-05 0.103 +5 -3.2458813108E+00 1.990E-05 0.101 +6 -3.2458813113E+00 7.710E-06 0.101 +7 -3.2458813117E+00 3.563E-06 0.100 +8 -3.2458813116E+00 1.292E-06 0.123 +9 -3.2458813114E+00 3.070E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -315,19 +317,19 @@ Total free energy : -1.0386820197E+02 (Ha) Band structure energy : 4.9764177013E+00 (Ha) Exchange correlation energy : -4.1857592888E+01 (Ha) Self and correction energy : -1.6501148244E+02 (Ha) --Entropy*kb*T : -2.7849071142E-02 (Ha) +-Entropy*kb*T : -2.7849071141E-02 (Ha) Fermi level : 2.0353914155E-01 (Ha) RMS force : 1.2704258210E-02 (Ha/Bohr) Maximum force : 2.4522177547E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 1.5462702834E+00 (GPa) -Maximum stress : 3.3496450962E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.319 (sec) +Pressure : 1.5462702837E+00 (GPa) +Maximum stress : 3.3496450964E+00 (GPa) +Time for stress calculation : 0.105 (sec) +MD step time : 1.144 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2331324757034 15.2331324757034 15.2331324757034 +LATVEC_SCALE: 15.2331324757079 15.2331324757079 15.2331324757079 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -337,15 +339,15 @@ Mesh spacing : 0.354259 (Bohr) Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2458922940E+00 2.073E-03 0.126 -2 -3.2458946719E+00 2.080E-04 0.120 -3 -3.2458947103E+00 8.642E-05 0.119 -4 -3.2458947123E+00 3.566E-05 0.118 -5 -3.2458947130E+00 1.853E-05 0.118 -6 -3.2458947133E+00 5.689E-06 0.117 -7 -3.2458947134E+00 2.776E-06 0.116 -8 -3.2458947134E+00 1.090E-06 0.115 -9 -3.2458947131E+00 2.832E-07 0.112 +1 -3.2458922940E+00 2.073E-03 0.107 +2 -3.2458946719E+00 2.080E-04 0.104 +3 -3.2458947103E+00 8.642E-05 0.104 +4 -3.2458947123E+00 3.566E-05 0.103 +5 -3.2458947130E+00 1.853E-05 0.102 +6 -3.2458947133E+00 5.689E-06 0.100 +7 -3.2458947134E+00 2.776E-06 0.131 +8 -3.2458947134E+00 1.090E-06 0.099 +9 -3.2458947131E+00 2.832E-07 0.096 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -358,16 +360,16 @@ Self and correction energy : -1.6501147766E+02 (Ha) -Entropy*kb*T : -2.7261019137E-02 (Ha) Fermi level : 2.0351770526E-01 (Ha) RMS force : 1.2882518437E-02 (Ha/Bohr) -Maximum force : 2.5536653349E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 1.6675000478E+00 (GPa) -Maximum stress : 3.4856995331E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.290 (sec) +Maximum force : 2.5536653348E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : 1.6675000477E+00 (GPa) +Maximum stress : 3.4856995330E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.154 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2553639899407 15.2553639899407 15.2553639899407 +LATVEC_SCALE: 15.2553639899472 15.2553639899472 15.2553639899472 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -377,15 +379,15 @@ Mesh spacing : 0.354776 (Bohr) Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459332666E+00 1.760E-03 0.124 -2 -3.2459352544E+00 2.172E-04 0.120 -3 -3.2459352937E+00 8.828E-05 0.119 -4 -3.2459352976E+00 3.362E-05 0.118 -5 -3.2459352974E+00 1.347E-05 0.118 -6 -3.2459352977E+00 6.114E-06 0.116 -7 -3.2459352985E+00 2.875E-06 0.115 -8 -3.2459352980E+00 8.880E-07 0.115 -9 -3.2459352978E+00 3.077E-07 0.112 +1 -3.2459332666E+00 1.760E-03 0.107 +2 -3.2459352544E+00 2.172E-04 0.103 +3 -3.2459352937E+00 8.828E-05 0.104 +4 -3.2459352976E+00 3.362E-05 0.102 +5 -3.2459352974E+00 1.347E-05 0.101 +6 -3.2459352977E+00 6.114E-06 0.100 +7 -3.2459352985E+00 2.875E-06 0.113 +8 -3.2459352980E+00 8.880E-07 0.099 +9 -3.2459352978E+00 3.077E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -399,15 +401,15 @@ Self and correction energy : -1.6501147178E+02 (Ha) Fermi level : 2.0222352883E-01 (Ha) RMS force : 1.2982957872E-02 (Ha/Bohr) Maximum force : 2.6071592289E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 1.4380476900E+00 (GPa) -Maximum stress : 3.2012828484E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.286 (sec) +Time for force calculation : 0.064 (sec) +Pressure : 1.4380476898E+00 (GPa) +Maximum stress : 3.2012828482E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.130 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.2975490408622 15.2975490408622 15.2975490408622 +LATVEC_SCALE: 15.2975490408682 15.2975490408682 15.2975490408682 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -417,15 +419,15 @@ Mesh spacing : 0.355757 (Bohr) Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2459874313E+00 2.095E-03 0.124 -2 -3.2459900860E+00 2.536E-04 0.121 -3 -3.2459901346E+00 1.178E-04 0.119 -4 -3.2459901384E+00 5.008E-05 0.118 -5 -3.2459901385E+00 2.522E-05 0.118 -6 -3.2459901387E+00 7.554E-06 0.117 -7 -3.2459901392E+00 3.503E-06 0.117 -8 -3.2459901389E+00 1.311E-06 0.115 -9 -3.2459901386E+00 4.185E-07 0.113 +1 -3.2459874313E+00 2.095E-03 0.107 +2 -3.2459900860E+00 2.536E-04 0.123 +3 -3.2459901346E+00 1.178E-04 0.104 +4 -3.2459901384E+00 5.008E-05 0.121 +5 -3.2459901385E+00 2.522E-05 0.106 +6 -3.2459901387E+00 7.554E-06 0.100 +7 -3.2459901392E+00 3.503E-06 0.099 +8 -3.2459901389E+00 1.311E-06 0.100 +9 -3.2459901386E+00 4.185E-07 0.100 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -439,15 +441,15 @@ Self and correction energy : -1.6501146537E+02 (Ha) Fermi level : 1.9983719870E-01 (Ha) RMS force : 1.3017786013E-02 (Ha/Bohr) Maximum force : 2.6150152113E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 9.0783305898E-01 (GPa) -Maximum stress : 2.5726870998E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.291 (sec) +Time for force calculation : 0.065 (sec) +Pressure : 9.0783305911E-01 (GPa) +Maximum stress : 2.5726870999E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.166 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3526700307692 15.3526700307692 15.3526700307692 +LATVEC_SCALE: 15.3526700307766 15.3526700307766 15.3526700307766 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -457,15 +459,15 @@ Mesh spacing : 0.357039 (Bohr) Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460316895E+00 2.673E-03 0.124 -2 -3.2460355357E+00 3.025E-04 0.121 -3 -3.2460355928E+00 1.663E-04 0.120 -4 -3.2460355938E+00 6.530E-05 0.120 -5 -3.2460355944E+00 2.677E-05 0.119 -6 -3.2460355945E+00 7.177E-06 0.117 -7 -3.2460355945E+00 3.732E-06 0.139 -8 -3.2460355946E+00 1.669E-06 0.115 -9 -3.2460355943E+00 4.757E-07 0.113 +1 -3.2460316895E+00 2.673E-03 0.218 +2 -3.2460355357E+00 3.025E-04 0.112 +3 -3.2460355928E+00 1.663E-04 0.108 +4 -3.2460355938E+00 6.530E-05 0.105 +5 -3.2460355944E+00 2.677E-05 0.102 +6 -3.2460355945E+00 7.177E-06 0.101 +7 -3.2460355945E+00 3.732E-06 0.099 +8 -3.2460355946E+00 1.669E-06 0.099 +9 -3.2460355943E+00 4.757E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -475,19 +477,19 @@ Total free energy : -1.0387313902E+02 (Ha) Band structure energy : 4.3378190944E+00 (Ha) Exchange correlation energy : -4.1679620890E+01 (Ha) Self and correction energy : -1.6501145705E+02 (Ha) --Entropy*kb*T : -2.5646454203E-02 (Ha) +-Entropy*kb*T : -2.5646454204E-02 (Ha) Fermi level : 1.9676750601E-01 (Ha) RMS force : 1.3018218941E-02 (Ha/Bohr) Maximum force : 2.5970972625E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 1.9774580453E-01 (GPa) -Maximum stress : 1.7578427425E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.317 (sec) +Time for force calculation : 0.065 (sec) +Pressure : 1.9774580434E-01 (GPa) +Maximum stress : 1.7578427423E+00 (GPa) +Time for stress calculation : 0.108 (sec) +MD step time : 1.249 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4110517083727 15.4110517083727 15.4110517083727 +LATVEC_SCALE: 15.4110517083786 15.4110517083786 15.4110517083786 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -497,38 +499,38 @@ Mesh spacing : 0.358397 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460510459E+00 3.057E-03 0.124 -2 -3.2460558042E+00 3.569E-04 0.120 -3 -3.2460558618E+00 1.820E-04 0.120 -4 -3.2460558619E+00 6.788E-05 0.118 -5 -3.2460558629E+00 2.705E-05 0.117 -6 -3.2460558628E+00 8.447E-06 0.117 -7 -3.2460558632E+00 4.166E-06 0.115 -8 -3.2460558630E+00 1.759E-06 0.115 -9 -3.2460558626E+00 5.411E-07 0.113 -10 -3.2460558628E+00 1.396E-07 0.112 +1 -3.2460510459E+00 3.057E-03 0.109 +2 -3.2460558042E+00 3.569E-04 0.104 +3 -3.2460558618E+00 1.820E-04 0.103 +4 -3.2460558619E+00 6.788E-05 0.102 +5 -3.2460558629E+00 2.705E-05 0.102 +6 -3.2460558628E+00 8.447E-06 0.100 +7 -3.2460558632E+00 4.166E-06 0.099 +8 -3.2460558630E+00 1.759E-06 0.114 +9 -3.2460558626E+00 5.411E-07 0.098 +10 -3.2460558628E+00 1.396E-07 0.096 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2460558628E+00 (Ha/atom) Total free energy : -1.0387378761E+02 (Ha) -Band structure energy : 4.0431670691E+00 (Ha) +Band structure energy : 4.0431670690E+00 (Ha) Exchange correlation energy : -4.1586746617E+01 (Ha) Self and correction energy : -1.6501144774E+02 (Ha) -Entropy*kb*T : -2.5327108382E-02 (Ha) Fermi level : 1.9354864755E-01 (Ha) RMS force : 1.3016821150E-02 (Ha/Bohr) Maximum force : 2.6434864693E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -5.3181502082E-01 (GPa) -Maximum stress : 2.2334807015E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.399 (sec) +Time for force calculation : 0.063 (sec) +Pressure : -5.3181502106E-01 (GPa) +Maximum stress : 2.2334807018E+00 (GPa) +Time for stress calculation : 0.107 (sec) +MD step time : 1.231 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4624160835638 15.4624160835638 15.4624160835638 +LATVEC_SCALE: 15.462416083565 15.462416083565 15.462416083565 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -538,15 +540,15 @@ Mesh spacing : 0.359591 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2460505064E+00 3.120E-03 0.124 -2 -3.2460553877E+00 3.193E-04 0.121 -3 -3.2460554428E+00 1.410E-04 0.119 -4 -3.2460554461E+00 5.451E-05 0.118 -5 -3.2460554465E+00 2.449E-05 0.116 -6 -3.2460554467E+00 6.925E-06 0.116 -7 -3.2460554470E+00 3.845E-06 0.116 -8 -3.2460554469E+00 1.541E-06 0.118 -9 -3.2460554464E+00 4.809E-07 0.131 +1 -3.2460505064E+00 3.120E-03 0.106 +2 -3.2460553877E+00 3.193E-04 0.104 +3 -3.2460554428E+00 1.410E-04 0.104 +4 -3.2460554461E+00 5.451E-05 0.102 +5 -3.2460554465E+00 2.449E-05 0.101 +6 -3.2460554467E+00 6.925E-06 0.100 +7 -3.2460554470E+00 3.845E-06 0.099 +8 -3.2460554469E+00 1.541E-06 0.099 +9 -3.2460554464E+00 4.809E-07 0.096 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -556,19 +558,19 @@ Total free energy : -1.0387377429E+02 (Ha) Band structure energy : 3.7843272023E+00 (Ha) Exchange correlation energy : -4.1507222349E+01 (Ha) Self and correction energy : -1.6501143938E+02 (Ha) --Entropy*kb*T : -2.5099147007E-02 (Ha) +-Entropy*kb*T : -2.5099147008E-02 (Ha) Fermi level : 1.9072129142E-01 (Ha) RMS force : 1.3033041339E-02 (Ha/Bohr) Maximum force : 2.6820110254E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) -Pressure : -1.1291437388E+00 (GPa) -Maximum stress : 2.6572983951E+00 (GPa) -Time for stress calculation : 0.124 (sec) -MD step time : 1.321 (sec) +Time for force calculation : 0.064 (sec) +Pressure : -1.1291437392E+00 (GPa) +Maximum stress : 2.6572983955E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.114 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.252 sec +Total walltime : 14.655 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd index 640c71c1..3a8b4aca 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 31 -:MDTM: 1.60 +:MDTM: 1.49 :TEL: 1120 -:TIO: 1122.82502374925 +:TIO: 1122.82502374853 :TEN: -3.2409821870E+00 :KEN: 5.1669859377E-03 :KENIG: 5.3336629034E-03 :FEN: -3.2461491729E+00 :UEN: -3.2453877801E+00 :TSEN: -7.6139275865E-04 +:NPT_NP_HAMIL: -2.7893573416E-05 :R: 3.5936467593E-01 4.0594591719E-01 2.3642953591E-01 3.8962368288E+00 1.5309956685E+01 4.1026622884E+00 @@ -60,7 +63,7 @@ 3.3982559823E-01 1.1409533785E+01 3.9161691270E+00 3.6033988666E+00 1.1554270814E+01 4.9649274264E-01 7.8397115906E+00 1.1690658659E+01 3.8394665080E+00 - 1.1011560501E+01 1.1494743725E+01 7.9975942983E-02 + 1.1011560501E+01 1.1494743725E+01 7.9975942982E-02 1.4787982722E-01 3.6983548898E+00 1.1215758167E+01 3.8108766073E+00 3.6873897226E+00 7.9737160017E+00 7.9291313374E+00 3.7626888813E+00 1.1526462327E+01 @@ -70,97 +73,111 @@ 7.8567887966E+00 1.1743314907E+01 1.1702311705E+01 1.1619743913E+01 1.1522755950E+01 7.8317991285E+00 :V: - -9.1904629056E-05 4.9514354787E-04 3.0086202637E-04 - 1.5037285528E-04 -3.4915479047E-05 3.1072181814E-04 - 3.1843751864E-04 -2.2618449696E-04 -3.0925991621E-04 - -1.4640647169E-04 -4.3087874322E-05 -2.2540287130E-04 - 1.9314717378E-04 2.6788480945E-04 -3.3310441673E-05 - -1.6235750138E-04 3.0918102363E-04 -3.4616724961E-05 + -9.1904629058E-05 4.9514354787E-04 3.0086202637E-04 + 1.5037285527E-04 -3.4915479045E-05 3.1072181814E-04 + 3.1843751863E-04 -2.2618449696E-04 -3.0925991621E-04 + -1.4640647169E-04 -4.3087874319E-05 -2.2540287130E-04 + 1.9314717377E-04 2.6788480944E-04 -3.3310441673E-05 + -1.6235750138E-04 3.0918102362E-04 -3.4616724959E-05 -4.6443220288E-04 -3.2832305286E-04 2.1125277579E-04 - 1.3940664123E-05 1.3561872161E-04 2.4694826814E-04 - 4.9684711560E-05 -2.6892361440E-04 2.9825882309E-05 - -1.7563198698E-04 3.0678209229E-05 -2.9264352711E-04 - 3.4311308449E-05 6.3225649422E-05 -2.3417500880E-04 + 1.3940664121E-05 1.3561872161E-04 2.4694826814E-04 + 4.9684711561E-05 -2.6892361440E-04 2.9825882308E-05 + -1.7563198698E-04 3.0678209228E-05 -2.9264352711E-04 + 3.4311308449E-05 6.3225649423E-05 -2.3417500880E-04 1.2950214945E-04 -2.5748599518E-04 3.0960346119E-04 - 3.7556868504E-04 4.0293453514E-05 2.7066644492E-04 - 4.7254021716E-04 2.3358683802E-04 -4.1489144345E-05 + 3.7556868504E-04 4.0293453513E-05 2.7066644492E-04 + 4.7254021715E-04 2.3358683802E-04 -4.1489144347E-05 -4.2439820806E-04 3.9531007735E-04 -1.9371167539E-04 - 8.4224698337E-07 -5.6230006313E-04 -2.4195254307E-05 + 8.4224698877E-07 -5.6230006313E-04 -2.4195254306E-05 1.7291881848E-04 1.0503554396E-04 1.1671111525E-04 - -1.9332504197E-04 4.1925353220E-05 9.4353681538E-05 - 2.4098683558E-04 -2.9284063101E-04 -6.6317230735E-04 - -3.0534412883E-04 2.5968473960E-05 -2.0840165286E-04 + -1.9332504197E-04 4.1925353220E-05 9.4353681537E-05 + 2.4098683558E-04 -2.9284063100E-04 -6.6317230735E-04 + -3.0534412883E-04 2.5968473958E-05 -2.0840165286E-04 1.7394998648E-04 -1.4080474478E-04 1.0102942658E-04 - -3.1018634568E-04 5.8775509685E-05 7.9861821257E-05 + -3.1018634568E-04 5.8775509687E-05 7.9861821257E-05 2.5565540089E-04 2.2755014451E-04 -1.1183615476E-04 - -7.8185701501E-04 5.0958368720E-06 1.5952043355E-04 - 2.1041758090E-04 -1.5502854208E-04 -4.4931629734E-04 - -9.7660056909E-05 -1.9319936837E-04 4.6364956872E-04 - 4.2235750588E-04 -7.9834020706E-05 -5.8956101542E-06 - -2.2114538913E-04 1.5201438574E-04 2.5601305690E-04 - 6.7237228861E-05 3.5614677644E-05 -1.1110846709E-04 - -3.6425416277E-04 -3.5334285512E-04 -4.7333993410E-04 - 3.6102997854E-04 3.0522801405E-04 1.8045455902E-04 - 1.0673696975E-04 1.7951266590E-05 2.9183704769E-04 + -7.8185701501E-04 5.0958368726E-06 1.5952043355E-04 + 2.1041758090E-04 -1.5502854207E-04 -4.4931629734E-04 + -9.7660056910E-05 -1.9319936837E-04 4.6364956872E-04 + 4.2235750588E-04 -7.9834020708E-05 -5.8956101528E-06 + -2.2114538912E-04 1.5201438574E-04 2.5601305690E-04 + 6.7237228863E-05 3.5614677643E-05 -1.1110846709E-04 + -3.6425416277E-04 -3.5334285513E-04 -4.7333993409E-04 + 3.6102997854E-04 3.0522801406E-04 1.8045455902E-04 + 1.0673696976E-04 1.7951266589E-05 2.9183704768E-04 :F: - -9.7997231556E-04 -6.1041334092E-03 -1.4039490905E-03 - 1.0897370250E-02 1.0125099572E-04 -6.7679054570E-03 - -2.0464104168E-02 6.6781300899E-03 -7.0120553947E-03 - 1.0696535966E-02 -1.2646932253E-03 1.0508500493E-02 - -2.1977544195E-03 -6.7116043663E-03 -3.9447067058E-04 - -3.5082437571E-03 6.0293279789E-04 1.1066508643E-04 - 1.1414794720E-02 5.2271341645E-03 -1.1293264890E-03 - 1.0538113087E-03 1.6242892043E-03 -7.3282979441E-05 - -2.5234726496E-02 -7.3553701062E-04 -1.0227217535E-02 - 1.5875164835E-02 -5.1631147604E-03 1.9979831661E-02 - 1.8618154766E-03 1.0589390697E-03 3.6775559587E-03 - 8.8242508600E-03 3.3232144377E-04 -3.5546387355E-03 - -6.2101739236E-03 1.6586191801E-03 2.3949785178E-04 - -5.7497004483E-03 -5.5951672714E-03 3.6920724707E-03 - 1.2440113121E-02 -7.3328609936E-03 -2.3533536902E-03 - -5.7002443258E-04 1.1055906340E-03 2.8598066314E-03 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8.6597117708E-01 -:PRES: -2.9509087048E-01 -:PRESIG: 8.9869199742E-01 +:PRES: -2.9509087080E-01 +:PRESIG: 8.9869199741E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1211326568E+03 1.4166270583E+00 +:TENST: -3.2410856406E+00 5.6058905146E-05 +:KENST: 5.1591980490E-03 6.5189962239E-06 +:FENST: -3.2462448387E+00 5.6322052829E-05 +:UENST: -3.2455098402E+00 6.8992176787E-05 +:TSENST: -7.3499849142E-04 1.3060341477E-05 +:AVGV: + 3.8699255226E-04 + 4.5552377708E-04 +:MAXV: + 5.5376225953E-04 + 8.3435428133E-04 :MIND: - 4.8825877655E+00 - 4.7064603579E+00 - 4.6251096889E+00 +Al - Al: 4.8825877655E+00 +Si - Si: 4.7064603579E+00 +Al - Si: 4.6251096889E+00 :MDSTEP: 40 -:MDTM: 1.46 +:MDTM: 1.35 :TEL: 1120 -:TIO: 1119.76317116512 +:TIO: 1119.76317116521 :TEN: -3.2411855969E+00 :KEN: 5.1528959870E-03 :KENIG: 5.3191184382E-03 :FEN: -3.2463384929E+00 :UEN: -3.2456130177E+00 :TSEN: -7.2547527779E-04 +:NPT_NP_HAMIL: -2.0023298671E-05 :R: 3.4264406488E-01 5.1711782970E-01 3.0512021818E-01 3.9790970191E+00 1.5472773466E+01 4.2135363430E+00 @@ -1195,84 +1324,97 @@ 8.0319876042E+00 1.1942158158E+01 1.1868004530E+01 1.1772181950E+01 1.1654019361E+01 7.9885504178E+00 :V: - -9.1651034316E-05 4.5877101985E-04 2.8849467265E-04 - 1.9500761470E-04 -3.5069421440E-05 2.7309580406E-04 + -9.1651034318E-05 4.5877101985E-04 2.8849467265E-04 + 1.9500761470E-04 -3.5069421437E-05 2.7309580406E-04 2.0735022052E-04 -1.8139096726E-04 -3.3440385389E-04 - -9.2864716704E-05 -4.7403998283E-05 -1.7041439566E-04 - 1.7992823157E-04 2.3365159450E-04 -3.5407352229E-05 - -1.7356524753E-04 3.0331121165E-04 -3.7349573736E-05 - -4.0482250446E-04 -2.9871588462E-04 1.9742564599E-04 - 2.1512487002E-05 1.4208158330E-04 2.4772875079E-04 + -9.2864716701E-05 -4.7403998279E-05 -1.7041439566E-04 + 1.7992823157E-04 2.3365159449E-04 -3.5407352229E-05 + -1.7356524753E-04 3.0331121164E-04 -3.7349573734E-05 + -4.0482250447E-04 -2.9871588462E-04 1.9742564599E-04 + 2.1512486999E-05 1.4208158330E-04 2.4772875079E-04 -6.7620481803E-05 -2.7015540890E-04 -1.9067944600E-05 - -9.7343555331E-05 7.1918940255E-07 -1.8844631566E-04 - 4.2901933129E-05 7.0156281899E-05 -2.0964715716E-04 + -9.7343555329E-05 7.1918940189E-07 -1.8844631566E-04 + 4.2901933128E-05 7.0156281902E-05 -2.0964715716E-04 1.7350393104E-04 -2.5217620753E-04 2.8330078437E-04 - 3.3154031490E-04 4.2437864036E-05 2.6639905937E-04 - 4.4150793034E-04 2.0653516604E-04 -1.9074151397E-05 - -3.5492612053E-04 3.5271243648E-04 -2.0593811486E-04 - 3.6214345082E-06 -5.4074329314E-04 -9.5986966343E-06 + 3.3154031490E-04 4.2437864035E-05 2.6639905937E-04 + 4.4150793034E-04 2.0653516604E-04 -1.9074151399E-05 + -3.5492612054E-04 3.5271243648E-04 -2.0593811487E-04 + 3.6214345136E-06 -5.4074329314E-04 -9.5986966329E-06 2.2197053777E-04 9.9730067024E-05 9.5237913211E-05 - -2.2329956165E-04 4.8360719259E-05 1.3636869710E-04 + -2.2329956165E-04 4.8360719258E-05 1.3636869710E-04 2.4104712702E-04 -3.0985230043E-04 -7.0195790249E-04 - -3.8021692186E-04 7.5185700765E-05 -1.9175310658E-04 - 2.4449476026E-04 -1.5017926149E-04 1.0916982851E-04 - -2.9656763631E-04 6.4555583314E-05 1.4145075842E-04 + -3.8021692186E-04 7.5185700764E-05 -1.9175310658E-04 + 2.4449476027E-04 -1.5017926149E-04 1.0916982851E-04 + -2.9656763631E-04 6.4555583316E-05 1.4145075842E-04 2.4954583246E-04 2.1135144123E-04 -1.6589255748E-04 - -8.1778273880E-04 -7.7060284271E-06 1.7698983504E-04 + -8.1778273881E-04 -7.7060284267E-06 1.7698983504E-04 2.0344865535E-04 -1.3452587780E-04 -4.8650817630E-04 -1.3573637182E-04 -1.8416216088E-04 4.6774892104E-04 - 4.6985673149E-04 -7.9541211171E-05 -2.1207420479E-05 - -2.2900136302E-04 1.2643761757E-04 2.9758369985E-04 + 4.6985673149E-04 -7.9541211174E-05 -2.1207420477E-05 + -2.2900136301E-04 1.2643761757E-04 2.9758369985E-04 1.0581713447E-04 6.4426234465E-05 -1.5780422041E-04 - -4.6511807694E-04 -3.0891633956E-04 -4.7313571305E-04 - 4.0972095747E-04 2.9986142103E-04 1.3763023856E-04 - 1.0008073813E-04 7.5109358772E-06 3.2183371265E-04 + -4.6511807695E-04 -3.0891633957E-04 -4.7313571305E-04 + 4.0972095747E-04 2.9986142103E-04 1.3763023857E-04 + 1.0008073813E-04 7.5109358771E-06 3.2183371265E-04 :F: - 3.2227406402E-04 -5.7092995541E-03 -1.6743068896E-03 - 9.8400678884E-03 -4.8125024295E-04 -7.4541858791E-03 + 3.2227406432E-04 -5.7092995542E-03 -1.6743068895E-03 + 9.8400678887E-03 -4.8125024325E-04 -7.4541858788E-03 -2.6955891116E-02 1.2318178600E-02 -6.4153264972E-03 - 1.1671173366E-02 -9.1932888363E-04 1.2094996369E-02 - -1.8937428066E-03 -6.2170026286E-03 -9.4214405237E-04 - -2.4116856333E-03 -1.2569517387E-03 -1.8380568564E-03 - 1.1216397190E-02 5.0411974241E-03 -3.5298036971E-03 - 2.6080860677E-03 2.4247859769E-03 2.8183351089E-03 - -2.6135943331E-02 -2.0230235347E-03 -1.0988839542E-02 - 1.7352880886E-02 -8.0732404291E-03 2.4062723884E-02 - 2.4733336263E-03 2.6649837445E-03 5.3995693786E-03 - 1.2201228445E-02 -2.8943701210E-05 -5.7768263135E-03 - -1.0930655649E-02 -1.0762587975E-03 1.3647180735E-04 - -4.1243572665E-03 -4.2133098904E-03 5.9480402613E-03 - 1.4949302579E-02 -8.2772005092E-03 -4.9709378269E-03 - 2.2444019784E-03 4.4407459008E-03 3.5867668526E-03 - 1.3180658943E-02 -2.3076304275E-04 -5.3411943076E-03 - -9.0242379835E-03 2.1538225438E-03 9.4688617825E-03 - 1.7714941727E-03 -5.6504449907E-03 -1.1187728240E-02 - -1.9055932348E-02 1.1086158168E-02 4.2637285831E-03 - 1.4321179579E-02 -2.2175203062E-03 2.0145759082E-03 - 2.2965508445E-03 2.3038207340E-03 1.4300740896E-02 - -1.7981205982E-03 -3.2769947887E-03 -1.1067640234E-02 - -6.9965899684E-03 -6.0972175353E-03 4.5844952308E-03 - -2.4306650852E-03 3.9842462578E-03 -9.4537357526E-03 - -8.4387398563E-03 2.7517548692E-03 -9.2802546579E-05 - 1.1500195762E-02 -1.8492998530E-03 -3.2319857691E-03 - -3.1736358490E-03 -6.3923084638E-03 9.2164929834E-03 - 9.4573455302E-03 7.3435671838E-03 -1.0630753065E-02 - -2.3844479802E-02 1.1199802346E-02 -4.9954911501E-04 - 9.5273925255E-03 -5.9570706082E-04 -9.9946636463E-03 - 2.8071384407E-04 -3.1269977988E-03 7.1946811863E-03 + 1.1671173366E-02 -9.1932888404E-04 1.2094996369E-02 + -1.8937428065E-03 -6.2170026284E-03 -9.4214405251E-04 + -2.4116856332E-03 -1.2569517384E-03 -1.8380568562E-03 + 1.1216397190E-02 5.0411974243E-03 -3.5298036971E-03 + 2.6080860676E-03 2.4247859772E-03 2.8183351094E-03 + -2.6135943331E-02 -2.0230235348E-03 -1.0988839542E-02 + 1.7352880886E-02 -8.0732404293E-03 2.4062723883E-02 + 2.4733336263E-03 2.6649837442E-03 5.3995693787E-03 + 1.2201228445E-02 -2.8943701446E-05 -5.7768263138E-03 + -1.0930655649E-02 -1.0762587972E-03 1.3647180729E-04 + -4.1243572664E-03 -4.2133098902E-03 5.9480402611E-03 + 1.4949302579E-02 -8.2772005089E-03 -4.9709378267E-03 + 2.2444019782E-03 4.4407459011E-03 3.5867668523E-03 + 1.3180658943E-02 -2.3076304259E-04 -5.3411943071E-03 + -9.0242379835E-03 2.1538225439E-03 9.4688617824E-03 + 1.7714941726E-03 -5.6504449910E-03 -1.1187728240E-02 + -1.9055932348E-02 1.1086158168E-02 4.2637285825E-03 + 1.4321179579E-02 -2.2175203065E-03 2.0145759087E-03 + 2.2965508446E-03 2.3038207339E-03 1.4300740895E-02 + -1.7981205981E-03 -3.2769947885E-03 -1.1067640234E-02 + -6.9965899685E-03 -6.0972175354E-03 4.5844952308E-03 + -2.4306650854E-03 3.9842462577E-03 -9.4537357529E-03 + -8.4387398563E-03 2.7517548691E-03 -9.2802546569E-05 + 1.1500195762E-02 -1.8492998532E-03 -3.2319857693E-03 + -3.1736358489E-03 -6.3923084637E-03 9.2164929835E-03 + 9.4573455302E-03 7.3435671838E-03 -1.0630753066E-02 + -2.3844479802E-02 1.1199802346E-02 -4.9954911474E-04 + 9.5273925253E-03 -5.9570706068E-04 -9.9946636467E-03 + 2.8071384397E-04 -3.1269977988E-03 7.1946811865E-03 :LATVEC_SCALE: 1.5513664511E+01 1.5513664511E+01 1.5513664511E+01 :STRIO: - -1.0848689885E+00 -4.1963928121E-02 5.9879151435E-02 - -4.1963928121E-02 -6.0974202060E-01 -1.5347261018E-01 + -1.0848689885E+00 -4.1963928120E-02 5.9879151435E-02 + -4.1963928120E-02 -6.0974202060E-01 -1.5347261018E-01 5.9879151435E-02 -1.5347261018E-01 -8.9265709315E-01 :STRESS: - -8.9649559007E-01 -5.3415135859E-01 1.6687139585E+00 - -5.3415135859E-01 1.6425263302E+00 6.4351991649E-02 - 1.6687139585E+00 6.4351991649E-02 4.0943180280E-01 -:PRESIO: 8.6242270074E-01 -:PRES: -3.8515418098E-01 + -8.9649559024E-01 -5.3415135859E-01 1.6687139584E+00 + -5.3415135859E-01 1.6425263301E+00 6.4351991650E-02 + 1.6687139584E+00 6.4351991650E-02 4.0943180264E-01 +:PRESIO: 8.6242270075E-01 +:PRES: -3.8515418082E-01 :PRESIG: 8.9415509460E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1209957082E+03 1.4053267158E+00 +:TENST: -3.2410956363E+00 6.1053721670E-05 +:KENST: 5.1585678428E-03 6.4669946130E-06 +:FENST: -3.2462542041E+00 6.0368501126E-05 +:UENST: -3.2455201579E+00 7.2401857939E-05 +:TSENST: -7.3404617006E-04 1.2715247200E-05 +:AVGV: + 3.8288048065E-04 + 4.5894985142E-04 +:MAXV: + 5.4963618594E-04 + 8.3675169105E-04 :MIND: - 4.8866079902E+00 - 4.7027312916E+00 - 4.6119753036E+00 +Al - Al: 4.8866079902E+00 +Si - Si: 4.7027312916E+00 +Al - Si: 4.6119753036E+00 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout index 1fcb9033..0ffc82b3 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:25:29 2023 * +* Start time: Tue Sep 5 13:58:26 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -55,6 +55,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -75,6 +76,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 15.000000000000000 Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -105,8 +107,8 @@ Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 461.58 MB -Estimated memory per processor : 4.81 MB +Estimated total memory usage : 548.33 MB +Estimated memory per processor : 5.71 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -120,26 +122,26 @@ Mesh spacing : 0.306481 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2329884583E+00 1.303E-01 0.610 -2 -3.2420456033E+00 4.122E-02 0.144 -3 -3.2448528248E+00 2.104E-02 0.144 -4 -3.2456714996E+00 1.082E-02 0.140 -5 -3.2459560392E+00 4.893E-03 0.147 -6 -3.2460620616E+00 3.271E-03 0.141 -7 -3.2460991264E+00 1.637E-03 0.148 -8 -3.2461119762E+00 5.210E-04 0.160 -9 -3.2461164649E+00 5.307E-04 0.143 -10 -3.2461178716E+00 1.518E-04 0.145 -11 -3.2461183330E+00 5.676E-05 0.156 -12 -3.2461184828E+00 8.971E-05 0.150 -13 -3.2461185286E+00 2.170E-05 0.142 -14 -3.2461185436E+00 2.081E-05 0.142 -15 -3.2461185491E+00 5.810E-06 0.141 -16 -3.2461185510E+00 9.885E-06 0.155 -17 -3.2461185511E+00 2.463E-06 0.139 -18 -3.2461185514E+00 8.270E-07 0.132 -19 -3.2461185516E+00 2.430E-06 0.146 -20 -3.2461185516E+00 2.941E-07 0.135 +1 -3.2329884583E+00 1.303E-01 0.571 +2 -3.2420456033E+00 4.122E-02 0.147 +3 -3.2448528248E+00 2.104E-02 0.135 +4 -3.2456714996E+00 1.082E-02 0.136 +5 -3.2459560392E+00 4.893E-03 0.138 +6 -3.2460620616E+00 3.271E-03 0.133 +7 -3.2460991264E+00 1.637E-03 0.133 +8 -3.2461119762E+00 5.210E-04 0.129 +9 -3.2461164649E+00 5.307E-04 0.128 +10 -3.2461178716E+00 1.518E-04 0.131 +11 -3.2461183330E+00 5.676E-05 0.123 +12 -3.2461184828E+00 8.971E-05 0.130 +13 -3.2461185286E+00 2.170E-05 0.127 +14 -3.2461185436E+00 2.081E-05 0.133 +15 -3.2461185491E+00 5.810E-06 0.129 +16 -3.2461185510E+00 9.885E-06 0.125 +17 -3.2461185511E+00 2.463E-06 0.127 +18 -3.2461185514E+00 8.270E-07 0.127 +19 -3.2461185516E+00 2.430E-06 0.124 +20 -3.2461185516E+00 2.941E-07 0.148 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -152,16 +154,16 @@ Self and correction energy : -1.6501175676E+02 (Ha) -Entropy*kb*T : -2.4745101330E-02 (Ha) Fermi level : 1.9816330908E-01 (Ha) RMS force : 1.3263430648E-02 (Ha/Bohr) -Maximum force : 2.6870513145E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) +Maximum force : 2.6870513143E-02 (Ha/Bohr) +Time for force calculation : 0.052 (sec) Pressure : 8.4126053964E-01 (GPa) Maximum stress : 2.4739868637E+00 (GPa) -Time for stress calculation : 0.098 (sec) -MD step time : 3.670 (sec) +Time for stress calculation : 0.089 (sec) +MD step time : 3.309 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3426707392451 15.3426707392451 15.3426707392451 +LATVEC_SCALE: 15.3426707392452 15.3426707392452 15.3426707392452 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -171,16 +173,16 @@ Mesh spacing : 0.306853 (Bohr) Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462196308E+00 1.451E-02 0.146 -2 -3.2461528473E+00 5.005E-03 0.141 -3 -3.2461498165E+00 1.790E-03 0.141 -4 -3.2461493149E+00 8.217E-04 0.141 -5 -3.2461491748E+00 1.014E-04 0.142 -6 -3.2461491734E+00 2.620E-05 0.142 -7 -3.2461491718E+00 8.740E-06 0.150 -8 -3.2461491736E+00 3.340E-06 0.129 -9 -3.2461491726E+00 1.045E-06 0.137 -10 -3.2461491729E+00 3.450E-07 0.129 +1 -3.2462196308E+00 1.451E-02 0.145 +2 -3.2461528473E+00 5.005E-03 0.131 +3 -3.2461498165E+00 1.790E-03 0.131 +4 -3.2461493149E+00 8.217E-04 0.130 +5 -3.2461491748E+00 1.014E-04 0.128 +6 -3.2461491734E+00 2.620E-05 0.132 +7 -3.2461491718E+00 8.740E-06 0.123 +8 -3.2461491736E+00 3.340E-06 0.121 +9 -3.2461491726E+00 1.045E-06 0.120 +10 -3.2461491729E+00 3.450E-07 0.124 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -188,17 +190,17 @@ Total number of SCF: 10 Free energy per atom : -3.2461491729E+00 (Ha/atom) Total free energy : -1.0387677353E+02 (Ha) Band structure energy : 4.3352919496E+00 (Ha) -Exchange correlation energy : -4.1721791269E+01 (Ha) +Exchange correlation energy : -4.1721791268E+01 (Ha) Self and correction energy : -1.6501175039E+02 (Ha) -Entropy*kb*T : -2.4364568277E-02 (Ha) Fermi level : 1.9705647038E-01 (Ha) RMS force : 1.3319639156E-02 (Ha/Bohr) Maximum force : 2.7238362919E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 6.9170912407E-01 (GPa) -Maximum stress : 2.2928032066E+00 (GPa) -Time for stress calculation : 0.104 (sec) -MD step time : 1.882 (sec) +Time for force calculation : 0.082 (sec) +Pressure : 6.9170912384E-01 (GPa) +Maximum stress : 2.2928032063E+00 (GPa) +Time for stress calculation : 0.087 (sec) +MD step time : 1.492 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -212,16 +214,16 @@ Mesh spacing : 0.30723 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462485229E+00 1.455E-02 0.167 -2 -3.2461812183E+00 4.940E-03 0.140 -3 -3.2461783114E+00 1.712E-03 0.140 -4 -3.2461778766E+00 8.167E-04 0.147 -5 -3.2461777383E+00 1.026E-04 0.153 -6 -3.2461777369E+00 2.691E-05 0.133 -7 -3.2461777352E+00 8.745E-06 0.136 -8 -3.2461777371E+00 3.296E-06 0.134 -9 -3.2461777356E+00 1.026E-06 0.136 -10 -3.2461777363E+00 3.613E-07 0.143 +1 -3.2462485229E+00 1.455E-02 0.139 +2 -3.2461812183E+00 4.940E-03 0.131 +3 -3.2461783114E+00 1.712E-03 0.153 +4 -3.2461778766E+00 8.167E-04 0.131 +5 -3.2461777383E+00 1.026E-04 0.127 +6 -3.2461777369E+00 2.691E-05 0.126 +7 -3.2461777352E+00 8.745E-06 0.158 +8 -3.2461777371E+00 3.296E-06 0.125 +9 -3.2461777356E+00 1.026E-06 0.120 +10 -3.2461777363E+00 3.613E-07 0.139 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -235,11 +237,11 @@ Self and correction energy : -1.6501174359E+02 (Ha) Fermi level : 1.9593673444E-01 (Ha) RMS force : 1.3368215470E-02 (Ha/Bohr) Maximum force : 2.7562288853E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 5.4617759453E-01 (GPa) -Maximum stress : 2.1163149960E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.627 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 5.4617759461E-01 (GPa) +Maximum stress : 2.1163149961E+00 (GPa) +Time for stress calculation : 0.088 (sec) +MD step time : 1.526 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -253,15 +255,15 @@ Mesh spacing : 0.307608 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462026628E+00 1.088E-03 0.144 -2 -3.2462040963E+00 2.184E-04 0.143 -3 -3.2462041375E+00 8.900E-05 0.136 -4 -3.2462041413E+00 3.472E-05 0.135 -5 -3.2462041420E+00 1.699E-05 0.130 -6 -3.2462041421E+00 7.393E-06 0.159 -7 -3.2462041423E+00 2.768E-06 0.144 -8 -3.2462041424E+00 6.776E-07 0.140 -9 -3.2462041423E+00 3.087E-07 0.126 +1 -3.2462026628E+00 1.088E-03 0.135 +2 -3.2462040963E+00 2.184E-04 0.131 +3 -3.2462041375E+00 8.900E-05 0.129 +4 -3.2462041413E+00 3.472E-05 0.127 +5 -3.2462041420E+00 1.699E-05 0.125 +6 -3.2462041421E+00 7.393E-06 0.128 +7 -3.2462041423E+00 2.768E-06 0.124 +8 -3.2462041424E+00 6.776E-07 0.126 +9 -3.2462041423E+00 3.087E-07 0.119 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -276,10 +278,10 @@ Fermi level : 1.9480589222E-01 (Ha) RMS force : 1.3410238063E-02 (Ha/Bohr) Maximum force : 2.7840558457E-02 (Ha/Bohr) Time for force calculation : 0.052 (sec) -Pressure : 4.0553881336E-01 (GPa) -Maximum stress : 1.9448701207E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.454 (sec) +Pressure : 4.0553881351E-01 (GPa) +Maximum stress : 1.9448701209E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.316 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -293,15 +295,15 @@ Mesh spacing : 0.307989 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462258306E+00 1.863E-03 0.149 -2 -3.2462284370E+00 2.306E-04 0.144 -3 -3.2462284814E+00 1.002E-04 0.143 -4 -3.2462284842E+00 3.927E-05 0.132 -5 -3.2462284847E+00 2.156E-05 0.142 -6 -3.2462284847E+00 6.097E-06 0.144 -7 -3.2462284850E+00 2.768E-06 0.131 -8 -3.2462284850E+00 9.505E-07 0.130 -9 -3.2462284849E+00 2.650E-07 0.142 +1 -3.2462258306E+00 1.863E-03 0.134 +2 -3.2462284370E+00 2.306E-04 0.131 +3 -3.2462284814E+00 1.002E-04 0.131 +4 -3.2462284842E+00 3.927E-05 0.124 +5 -3.2462284847E+00 2.156E-05 0.123 +6 -3.2462284847E+00 6.097E-06 0.127 +7 -3.2462284850E+00 2.768E-06 0.123 +8 -3.2462284850E+00 9.505E-07 0.125 +9 -3.2462284849E+00 2.650E-07 0.123 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -315,11 +317,11 @@ Self and correction energy : -1.6501172928E+02 (Ha) Fermi level : 1.9366613286E-01 (Ha) RMS force : 1.3446800739E-02 (Ha/Bohr) Maximum force : 2.8071715314E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 2.7073220419E-01 (GPa) -Maximum stress : 1.7788573125E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.453 (sec) +Time for force calculation : 0.052 (sec) +Pressure : 2.7073220385E-01 (GPa) +Maximum stress : 1.7788573121E+00 (GPa) +Time for stress calculation : 0.087 (sec) +MD step time : 1.318 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -333,15 +335,15 @@ Mesh spacing : 0.308371 (Bohr) Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462482756E+00 1.856E-03 0.164 -2 -3.2462508729E+00 2.274E-04 0.141 -3 -3.2462509170E+00 9.549E-05 0.145 -4 -3.2462509211E+00 3.530E-05 0.139 -5 -3.2462509215E+00 1.733E-05 0.138 -6 -3.2462509216E+00 6.930E-06 0.145 -7 -3.2462509220E+00 2.700E-06 0.134 -8 -3.2462509219E+00 7.427E-07 0.138 -9 -3.2462509221E+00 2.940E-07 0.134 +1 -3.2462482756E+00 1.856E-03 0.132 +2 -3.2462508729E+00 2.274E-04 0.130 +3 -3.2462509170E+00 9.549E-05 0.128 +4 -3.2462509211E+00 3.530E-05 0.122 +5 -3.2462509215E+00 1.733E-05 0.128 +6 -3.2462509216E+00 6.930E-06 0.131 +7 -3.2462509220E+00 2.700E-06 0.132 +8 -3.2462509219E+00 7.427E-07 0.123 +9 -3.2462509221E+00 2.940E-07 0.122 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -355,15 +357,15 @@ Self and correction energy : -1.6501172237E+02 (Ha) Fermi level : 1.9251972028E-01 (Ha) RMS force : 1.3479249429E-02 (Ha/Bohr) Maximum force : 2.8538599095E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 1.4259414105E-01 (GPa) +Time for force calculation : 0.053 (sec) +Pressure : 1.4259414088E-01 (GPa) Maximum stress : 1.6315602026E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.474 (sec) +Time for stress calculation : 0.086 (sec) +MD step time : 1.325 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4376148879651 15.4376148879651 15.4376148879651 +LATVEC_SCALE: 15.4376148879649 15.4376148879649 15.4376148879649 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -373,15 +375,15 @@ Mesh spacing : 0.308752 (Bohr) Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462688058E+00 1.863E-03 0.141 -2 -3.2462714397E+00 2.349E-04 0.147 -3 -3.2462714833E+00 9.663E-05 0.138 -4 -3.2462714872E+00 3.532E-05 0.161 -5 -3.2462714878E+00 1.684E-05 0.143 -6 -3.2462714880E+00 7.018E-06 0.141 -7 -3.2462714883E+00 2.742E-06 0.134 -8 -3.2462714882E+00 7.662E-07 0.136 -9 -3.2462714884E+00 2.946E-07 0.161 +1 -3.2462688058E+00 1.863E-03 0.134 +2 -3.2462714397E+00 2.349E-04 0.127 +3 -3.2462714833E+00 9.663E-05 0.130 +4 -3.2462714872E+00 3.532E-05 0.127 +5 -3.2462714878E+00 1.684E-05 0.127 +6 -3.2462714880E+00 7.018E-06 0.133 +7 -3.2462714883E+00 2.742E-06 0.129 +8 -3.2462714882E+00 7.662E-07 0.134 +9 -3.2462714884E+00 2.946E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -395,15 +397,15 @@ Self and correction energy : -1.6501171584E+02 (Ha) Fermi level : 1.9136868401E-01 (Ha) RMS force : 1.3509132290E-02 (Ha/Bohr) Maximum force : 2.9069373243E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 2.1755722817E-02 (GPa) -Maximum stress : 1.6436195738E+00 (GPa) -Time for stress calculation : 0.097 (sec) -MD step time : 1.499 (sec) +Time for force calculation : 0.050 (sec) +Pressure : 2.1755722607E-02 (GPa) +Maximum stress : 1.6436195739E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.336 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.456688147294 15.456688147294 15.456688147294 +LATVEC_SCALE: 15.4566881472937 15.4566881472937 15.4566881472937 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -413,15 +415,15 @@ Mesh spacing : 0.309134 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462875547E+00 1.882E-03 0.163 -2 -3.2462902525E+00 2.472E-04 0.147 -3 -3.2462902967E+00 1.070E-04 0.155 -4 -3.2462902993E+00 3.948E-05 0.141 -5 -3.2462902998E+00 1.966E-05 0.139 -6 -3.2462902999E+00 6.138E-06 0.130 -7 -3.2462903000E+00 3.042E-06 0.131 -8 -3.2462903002E+00 1.045E-06 0.128 -9 -3.2462903000E+00 2.739E-07 0.143 +1 -3.2462875547E+00 1.882E-03 0.137 +2 -3.2462902525E+00 2.472E-04 0.127 +3 -3.2462902967E+00 1.070E-04 0.130 +4 -3.2462902993E+00 3.948E-05 0.125 +5 -3.2462902998E+00 1.966E-05 0.128 +6 -3.2462902999E+00 6.138E-06 0.126 +7 -3.2462903000E+00 3.042E-06 0.128 +8 -3.2462903002E+00 1.045E-06 0.120 +9 -3.2462903000E+00 2.739E-07 0.126 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -434,16 +436,16 @@ Self and correction energy : -1.6501170990E+02 (Ha) -Entropy*kb*T : -2.3152177047E-02 (Ha) Fermi level : 1.9021458186E-01 (Ha) RMS force : 1.3537974794E-02 (Ha/Bohr) -Maximum force : 2.9557832142E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -9.1495140417E-02 (GPa) +Maximum force : 2.9557832141E-02 (Ha/Bohr) +Time for force calculation : 0.050 (sec) +Pressure : -9.1495140299E-02 (GPa) Maximum stress : 1.6532547062E+00 (GPa) -Time for stress calculation : 0.094 (sec) -MD step time : 1.473 (sec) +Time for stress calculation : 0.084 (sec) +MD step time : 1.319 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4757345260543 15.4757345260543 15.4757345260543 +LATVEC_SCALE: 15.475734526054 15.475734526054 15.475734526054 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -453,15 +455,15 @@ Mesh spacing : 0.309515 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463048626E+00 1.877E-03 0.150 -2 -3.2463075835E+00 2.262E-04 0.145 -3 -3.2463076283E+00 9.394E-05 0.135 -4 -3.2463076322E+00 3.358E-05 0.141 -5 -3.2463076328E+00 1.115E-05 0.143 -6 -3.2463076329E+00 5.381E-06 0.152 -7 -3.2463076337E+00 2.558E-06 0.138 -8 -3.2463076333E+00 6.948E-07 0.133 -9 -3.2463076335E+00 2.840E-07 0.149 +1 -3.2463048626E+00 1.877E-03 0.134 +2 -3.2463075835E+00 2.262E-04 0.153 +3 -3.2463076283E+00 9.394E-05 0.130 +4 -3.2463076322E+00 3.358E-05 0.127 +5 -3.2463076328E+00 1.115E-05 0.130 +6 -3.2463076329E+00 5.381E-06 0.147 +7 -3.2463076337E+00 2.558E-06 0.123 +8 -3.2463076333E+00 6.948E-07 0.124 +9 -3.2463076335E+00 2.840E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -475,15 +477,15 @@ Self and correction energy : -1.6501170464E+02 (Ha) Fermi level : 1.8905884717E-01 (Ha) RMS force : 1.3567215495E-02 (Ha/Bohr) Maximum force : 3.0001314471E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -1.9713627212E-01 (GPa) +Time for force calculation : 0.052 (sec) +Pressure : -1.9713627214E-01 (GPa) Maximum stress : 1.6605532588E+00 (GPa) -Time for stress calculation : 0.100 (sec) -MD step time : 1.482 (sec) +Time for stress calculation : 0.083 (sec) +MD step time : 1.363 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4947357134869 15.4947357134869 15.4947357134869 +LATVEC_SCALE: 15.4947357134865 15.4947357134865 15.4947357134865 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -493,37 +495,37 @@ Mesh spacing : 0.309895 (Bohr) Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463208982E+00 1.872E-03 0.153 -2 -3.2463236206E+00 2.515E-04 0.147 -3 -3.2463236653E+00 1.172E-04 0.135 -4 -3.2463236673E+00 4.426E-05 0.153 -5 -3.2463236677E+00 2.081E-05 0.152 -6 -3.2463236677E+00 4.752E-06 0.137 -7 -3.2463236679E+00 2.813E-06 0.127 -8 -3.2463236677E+00 1.080E-06 0.133 -9 -3.2463236679E+00 2.935E-07 0.134 +1 -3.2463208982E+00 1.872E-03 0.136 +2 -3.2463236206E+00 2.515E-04 0.146 +3 -3.2463236653E+00 1.172E-04 0.151 +4 -3.2463236673E+00 4.426E-05 0.130 +5 -3.2463236677E+00 2.081E-05 0.129 +6 -3.2463236677E+00 4.752E-06 0.121 +7 -3.2463236679E+00 2.813E-06 0.132 +8 -3.2463236677E+00 1.080E-06 0.150 +9 -3.2463236679E+00 2.935E-07 0.122 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2463236679E+00 (Ha/atom) Total free energy : -1.0388235737E+02 (Ha) -Band structure energy : 3.4586316443E+00 (Ha) +Band structure energy : 3.4586316442E+00 (Ha) Exchange correlation energy : -4.1540224994E+01 (Ha) Self and correction energy : -1.6501169965E+02 (Ha) -Entropy*kb*T : -2.3150881461E-02 (Ha) Fermi level : 1.8790324749E-01 (Ha) RMS force : 1.3598296915E-02 (Ha/Bohr) -Maximum force : 3.0397662610E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -2.9509087048E-01 (GPa) -Maximum stress : 1.6656384165E+00 (GPa) -Time for stress calculation : 0.094 (sec) -MD step time : 1.461 (sec) +Maximum force : 3.0397662611E-02 (Ha/Bohr) +Time for force calculation : 0.052 (sec) +Pressure : -2.9509087080E-01 (GPa) +Maximum stress : 1.6656384166E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.385 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.5136645110599 15.5136645110599 15.5136645110599 +LATVEC_SCALE: 15.5136645110592 15.5136645110592 15.5136645110592 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -533,15 +535,15 @@ Mesh spacing : 0.310273 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463357407E+00 1.881E-03 0.141 -2 -3.2463384471E+00 2.667E-04 0.134 -3 -3.2463384917E+00 1.317E-04 0.146 -4 -3.2463384923E+00 4.799E-05 0.175 -5 -3.2463384931E+00 1.949E-05 0.132 -6 -3.2463384928E+00 4.761E-06 0.133 -7 -3.2463384933E+00 2.842E-06 0.129 -8 -3.2463384931E+00 1.157E-06 0.147 -9 -3.2463384929E+00 3.246E-07 0.138 +1 -3.2463357407E+00 1.881E-03 0.161 +2 -3.2463384471E+00 2.667E-04 0.124 +3 -3.2463384917E+00 1.317E-04 0.133 +4 -3.2463384923E+00 4.799E-05 0.131 +5 -3.2463384931E+00 1.949E-05 0.134 +6 -3.2463384928E+00 4.761E-06 0.131 +7 -3.2463384933E+00 2.842E-06 0.123 +8 -3.2463384931E+00 1.157E-06 0.126 +9 -3.2463384929E+00 3.246E-07 0.120 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -554,16 +556,16 @@ Self and correction energy : -1.6501169530E+02 (Ha) -Entropy*kb*T : -2.3215208889E-02 (Ha) Fermi level : 1.8675014342E-01 (Ha) RMS force : 1.3632538273E-02 (Ha/Bohr) -Maximum force : 3.0745965049E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -3.8515418098E-01 (GPa) -Maximum stress : 1.6687139585E+00 (GPa) -Time for stress calculation : 0.094 (sec) -MD step time : 1.467 (sec) +Maximum force : 3.0745965048E-02 (Ha/Bohr) +Time for force calculation : 0.050 (sec) +Pressure : -3.8515418082E-01 (GPa) +Maximum stress : 1.6687139584E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.351 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.031 sec +Total walltime : 17.141 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd index 69a48f48..22a36a32 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 31 -:MDTM: 1.45 +:MDTM: 1.24 :TEL: 1120 -:TIO: 1122.80973922551 +:TIO: 1122.80973922568 :TEN: -3.2409665447E+00 :KEN: 5.1669156018E-03 :KENIG: 5.3335902986E-03 :FEN: -3.2461334603E+00 :UEN: -3.2453720689E+00 :TSEN: -7.6139135395E-04 +:NPT_NP_HAMIL: -9.5676289405E-06 :R: 3.5936371586E-01 4.0594981396E-01 2.3643308065E-01 3.8962365243E+00 1.5309948497E+01 4.1026620789E+00 @@ -70,99 +73,113 @@ 7.8567873810E+00 1.1743311038E+01 1.1702307133E+01 1.1619739252E+01 1.1522751005E+01 7.8317979269E+00 :V: - -9.1968170382E-05 4.9548112779E-04 3.0111435308E-04 - 1.5049056117E-04 -3.4952670678E-05 3.1090333454E-04 - 3.1865506727E-04 -2.2633605562E-04 -3.0945917692E-04 - -1.4651784798E-04 -4.3118984324E-05 -2.2557332889E-04 - 1.9327007464E-04 2.6807916231E-04 -3.3334219412E-05 - -1.6250907817E-04 3.0941327320E-04 -3.4650896601E-05 - -4.6473122669E-04 -3.2855941730E-04 2.1139462831E-04 - 1.3956037273E-05 1.3570596654E-04 2.4712421567E-04 - 4.9634089734E-05 -2.6911032415E-04 2.9785137008E-05 - -1.7571861021E-04 3.0692667456E-05 -2.9280724757E-04 - 3.4361974001E-05 6.3253423172E-05 -2.3433255432E-04 - 1.2959634516E-04 -2.5767223888E-04 3.0981243590E-04 - 3.7579568832E-04 4.0300690925E-05 2.7085627651E-04 - 4.7289240023E-04 2.3376263527E-04 -4.1566438162E-05 - -4.2467132760E-04 3.9557596988E-04 -1.9379888728E-04 - 8.5770890388E-07 -5.6269760188E-04 -2.4222879299E-05 - 1.7304596948E-04 1.0511298089E-04 1.1678630666E-04 - -1.9347576786E-04 4.1952174664E-05 9.4421350364E-05 - 2.4116535343E-04 -2.9304527051E-04 -6.6364004746E-04 - -3.0556759903E-04 2.5984828544E-05 -2.0853967591E-04 - 1.7408815038E-04 -1.4090847556E-04 1.0109689024E-04 - -3.1040923795E-04 5.8820956565E-05 7.9938587478E-05 - 2.5582907168E-04 2.2771691355E-04 -1.1194548118E-04 - -7.8240314543E-04 5.1021047032E-06 1.5963684663E-04 - 2.1058182985E-04 -1.5510878983E-04 -4.4961893569E-04 - -9.7736656765E-05 -1.9330005721E-04 4.6398416269E-04 - 4.2265499143E-04 -7.9898761417E-05 -5.8946527173E-06 - -2.2129922655E-04 1.5213593730E-04 2.5619194581E-04 - 6.7297408045E-05 3.5627441217E-05 -1.1116403153E-04 - -3.6449612459E-04 -3.5359433081E-04 -4.7366751326E-04 - 3.6125518960E-04 3.0541232504E-04 1.8056625031E-04 - 1.0681776449E-04 1.7987749995E-05 2.9204627049E-04 + -9.1968170379E-05 4.9548112779E-04 3.0111435308E-04 + 1.5049056116E-04 -3.4952670676E-05 3.1090333454E-04 + 3.1865506727E-04 -2.2633605562E-04 -3.0945917691E-04 + -1.4651784799E-04 -4.3118984323E-05 -2.2557332890E-04 + 1.9327007464E-04 2.6807916231E-04 -3.3334219401E-05 + -1.6250907818E-04 3.0941327320E-04 -3.4650896594E-05 + -4.6473122669E-04 -3.2855941730E-04 2.1139462830E-04 + 1.3956037267E-05 1.3570596654E-04 2.4712421566E-04 + 4.9634089735E-05 -2.6911032415E-04 2.9785137011E-05 + -1.7571861021E-04 3.0692667457E-05 -2.9280724755E-04 + 3.4361974004E-05 6.3253423178E-05 -2.3433255433E-04 + 1.2959634517E-04 -2.5767223888E-04 3.0981243590E-04 + 3.7579568832E-04 4.0300690925E-05 2.7085627650E-04 + 4.7289240024E-04 2.3376263526E-04 -4.1566438157E-05 + -4.2467132760E-04 3.9557596988E-04 -1.9379888729E-04 + 8.5770890773E-07 -5.6269760188E-04 -2.4222879295E-05 + 1.7304596948E-04 1.0511298089E-04 1.1678630665E-04 + -1.9347576786E-04 4.1952174663E-05 9.4421350367E-05 + 2.4116535344E-04 -2.9304527050E-04 -6.6364004746E-04 + -3.0556759904E-04 2.5984828542E-05 -2.0853967590E-04 + 1.7408815038E-04 -1.4090847555E-04 1.0109689023E-04 + -3.1040923795E-04 5.8820956567E-05 7.9938587486E-05 + 2.5582907169E-04 2.2771691355E-04 -1.1194548119E-04 + -7.8240314544E-04 5.1021046975E-06 1.5963684663E-04 + 2.1058182984E-04 -1.5510878984E-04 -4.4961893569E-04 + -9.7736656756E-05 -1.9330005721E-04 4.6398416269E-04 + 4.2265499143E-04 -7.9898761416E-05 -5.8946527146E-06 + -2.2129922655E-04 1.5213593729E-04 2.5619194581E-04 + 6.7297408044E-05 3.5627441221E-05 -1.1116403152E-04 + -3.6449612458E-04 -3.5359433081E-04 -4.7366751327E-04 + 3.6125518959E-04 3.0541232504E-04 1.8056625032E-04 + 1.0681776449E-04 1.7987750000E-05 2.9204627049E-04 :F: - -9.8403114765E-04 -6.1189024483E-03 -1.3254523702E-03 - 1.0924456660E-02 7.8180143162E-05 -6.8300329884E-03 - -2.0480819573E-02 6.6951983731E-03 -6.9799049620E-03 - 1.0676058551E-02 -1.2669626361E-03 1.0486066132E-02 - -2.2158079291E-03 -6.6945254311E-03 -3.9592547912E-04 - -3.5752612592E-03 6.3573001274E-04 9.3520328061E-05 - 1.1472673562E-02 5.2151283464E-03 -1.1393547213E-03 - 1.0620071656E-03 1.6062044133E-03 -6.4833037641E-05 - -2.5397169885E-02 -7.3161543873E-04 -1.0347030675E-02 - 1.5942403936E-02 -5.1778529691E-03 2.0054997584E-02 - 1.9134293358E-03 1.0300970533E-03 3.6884498899E-03 - 8.8337735201E-03 3.1969002063E-04 -3.5671564881E-03 - -6.2832326962E-03 1.6165009692E-03 2.4906874909E-04 - -5.7132717272E-03 -5.5716158674E-03 3.6001957572E-03 - 1.2491862861E-02 -7.3544589917E-03 -2.2646160890E-03 - -5.5136349981E-04 1.0898824398E-03 2.8279096799E-03 - 1.1146911468E-02 -1.3255564928E-03 -3.7329468130E-03 - -6.7913833855E-03 1.2407773146E-03 1.0677468252E-02 - 8.0750916110E-04 -4.5874575421E-03 -1.2443236118E-02 - -1.8099852889E-02 1.1553823124E-02 2.1630311891E-03 - 1.8902687775E-02 -2.9695057971E-03 2.3165531634E-03 - 1.3298875796E-03 1.0321215813E-03 1.4878546394E-02 - 1.0157788900E-03 -2.3647779885E-03 -1.4479392906E-02 - -1.5304179917E-02 -5.0774104143E-04 5.0249948597E-03 - 6.4840195653E-04 4.1398671582E-03 -1.1300787127E-02 - -9.8950179225E-03 3.8585087771E-04 5.3989882095E-03 - 1.3599862297E-02 8.6741199605E-04 -3.8677609933E-03 - -2.4208226883E-03 -4.4128937429E-03 1.1504614292E-02 - 9.2552787784E-03 6.1236646711E-03 -1.1967547604E-02 - -2.5249031298E-02 6.7761480715E-03 -2.6388177032E-03 - 1.5179178221E-02 3.3463705129E-04 -8.8038962058E-03 - -2.2409159004E-03 -1.6570472305E-03 9.1842878010E-03 + -9.8403114668E-04 -6.1189024492E-03 -1.3254523712E-03 + 1.0924456662E-02 7.8180141581E-05 -6.8300329866E-03 + -2.0480819575E-02 6.6951983726E-03 -6.9799049622E-03 + 1.0676058552E-02 -1.2669626367E-03 1.0486066133E-02 + -2.2158079273E-03 -6.6945254312E-03 -3.9592547936E-04 + -3.5752612585E-03 6.3573001403E-04 9.3520329756E-05 + 1.1472673560E-02 5.2151283465E-03 -1.1393547215E-03 + 1.0620071659E-03 1.6062044135E-03 -6.4833038062E-05 + -2.5397169883E-02 -7.3161543863E-04 -1.0347030675E-02 + 1.5942403935E-02 -5.1778529689E-03 2.0054997582E-02 + 1.9134293329E-03 1.0300970532E-03 3.6884498901E-03 + 8.8337735194E-03 3.1969002089E-04 -3.5671564875E-03 + -6.2832326924E-03 1.6165009691E-03 2.4906874912E-04 + -5.7132717278E-03 -5.5716158672E-03 3.6001957549E-03 + 1.2491862858E-02 -7.3544589914E-03 -2.2646160883E-03 + -5.5136350067E-04 1.0898824397E-03 2.8279096794E-03 + 1.1146911471E-02 -1.3255564911E-03 -3.7329468094E-03 + -6.7913833829E-03 1.2407773168E-03 1.0677468251E-02 + 8.0750915557E-04 -4.5874575400E-03 -1.2443236116E-02 + -1.8099852890E-02 1.1553823125E-02 2.1630311850E-03 + 1.8902687780E-02 -2.9695057984E-03 2.3165531656E-03 + 1.3298875819E-03 1.0321215801E-03 1.4878546395E-02 + 1.0157788838E-03 -2.3647779899E-03 -1.4479392904E-02 + -1.5304179918E-02 -5.0774104280E-04 5.0249948576E-03 + 6.4840195890E-04 4.1398671600E-03 -1.1300787130E-02 + -9.8950179237E-03 3.8585088010E-04 5.3989882106E-03 + 1.3599862295E-02 8.6741199761E-04 -3.8677609949E-03 + -2.4208226879E-03 -4.4128937425E-03 1.1504614294E-02 + 9.2552787806E-03 6.1236646689E-03 -1.1967547607E-02 + -2.5249031298E-02 6.7761480694E-03 -2.6388177037E-03 + 1.5179178218E-02 3.3463704974E-04 -8.8038962078E-03 + -2.2409158999E-03 -1.6570472313E-03 9.1842878037E-03 :LATVEC_SCALE: 1.5342663156E+01 1.5342663156E+01 1.5342663156E+01 :STRIO: - -1.0735127415E+00 -2.2555613885E-02 3.7370523893E-02 - -2.2555613885E-02 -7.1005018911E-01 -1.6847319139E-01 - 3.7370523893E-02 -1.6847319139E-01 -9.0102484518E-01 + -1.0735127415E+00 -2.2555613885E-02 3.7370523892E-02 + -2.2555613885E-02 -7.1005018910E-01 -1.6847319139E-01 + 3.7370523892E-02 -1.6847319139E-01 -9.0102484516E-01 :STRESS: - -2.2913279625E+00 -4.0077856435E-01 1.5599121439E+00 - -4.0077856435E-01 1.2399302176E+00 3.8950863876E-02 - 1.5599121439E+00 3.8950863876E-02 -1.0103729206E+00 + -2.2913279622E+00 -4.0077856435E-01 1.5599121439E+00 + -4.0077856435E-01 1.2399302179E+00 3.8950863880E-02 + 1.5599121439E+00 3.8950863880E-02 -1.0103729204E+00 :PRESIO: 8.9486259193E-01 -:PRES: 6.8725688848E-01 +:PRES: 6.8725688823E-01 :PRESIG: 9.2690192094E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1228097392E+03 0.0000000000E+00 +:TENST: -3.2409665447E+00 0.0000000000E+00 +:KENST: 5.1669156018E-03 0.0000000000E+00 +:FENST: -3.2461334603E+00 0.0000000000E+00 +:UENST: -3.2453720689E+00 0.0000000000E+00 +:TSENST: -7.6139135395E-04 0.0000000000E+00 +:AVGV: + 4.2085850052E-04 + 4.2496667833E-04 +:MAXV: + 6.1186934320E-04 + 7.9853906371E-04 :MIND: - 4.8679534488E+00 - 4.7292695333E+00 - 4.7432876345E+00 +Al - Al: 4.8679534488E+00 +Si - Si: 4.7292695333E+00 +Al - Si: 4.7432876345E+00 :MDSTEP: 32 -:MDTM: 1.43 +:MDTM: 1.23 :TEL: 1120 -:TIO: 1123.13745710486 +:TIO: 1123.13745710483 :TEN: -3.2409961032E+00 :KEN: 5.1684236851E-03 :KENIG: 5.3351470298E-03 :FEN: -3.2461645268E+00 :UEN: -3.2454135294E+00 -:TSEN: -7.5099745444E-04 +:TSEN: -7.5099745445E-04 +:NPT_NP_HAMIL: -1.1656417003E-05 :R: - 3.5751243132E-01 4.1864882071E-01 2.4416786626E-01 + 3.5751243132E-01 4.1864882071E-01 2.4416786627E-01 3.9048733707E+00 1.5327830791E+01 4.1153049570E+00 8.0046345703E+00 1.5161750877E+01 9.5798383168E-02 1.1361237353E+01 1.5331225183E+01 3.6174885328E+00 @@ -195,101 +212,115 @@ 7.8755426551E+00 1.1765263414E+01 1.1721005801E+01 1.1636588071E+01 1.1537286797E+01 7.8487355762E+00 :V: - -9.2284759323E-05 4.9143837503E-04 2.9986205552E-04 - 1.5569687651E-04 -3.4845397530E-05 3.0686131899E-04 - 3.0772695173E-04 -2.2252624332E-04 -3.1237111201E-04 - -1.4085940156E-04 -4.3672911059E-05 -2.1985688962E-04 - 1.9177919035E-04 2.6418857157E-04 -3.3468729359E-05 - -1.6399286787E-04 3.0913199745E-04 -3.4536488490E-05 - -4.5805344199E-04 -3.2529594358E-04 2.1041034940E-04 - 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-6.1060582513E-01 -1.5380555867E-01 + 6.0157677847E-02 -1.5380555867E-01 -8.9380646520E-01 :STRESS: - -8.8871620203E-01 -5.3169020725E-01 1.6694460834E+00 - -5.3169020725E-01 1.6429326159E+00 6.1947274407E-02 - 1.6694460834E+00 6.1947274407E-02 4.1875776690E-01 -:PRESIO: 8.6354912075E-01 -:PRES: -3.9099139360E-01 -:PRESIG: 8.9554558856E-01 + -8.8871620178E-01 -5.3169020725E-01 1.6694460835E+00 + -5.3169020725E-01 1.6429326162E+00 6.1947274406E-02 + 1.6694460835E+00 6.1947274406E-02 4.1875776716E-01 +:PRESIO: 8.6354912074E-01 +:PRES: -3.9099139387E-01 +:PRESIG: 8.9554558855E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1217208429E+03 9.4984890055E-01 +:TENST: -3.2410873946E+00 7.0205644027E-05 +:KENST: 5.1619047482E-03 4.3709890759E-06 +:FENST: -3.2462492993E+00 6.6891018824E-05 +:UENST: -3.2455153009E+00 7.8892922628E-05 +:TSENST: -7.3399842212E-04 1.2722007949E-05 +:AVGV: + 3.8311580357E-04 + 4.5926500283E-04 +:MAXV: + 5.5011831375E-04 + 8.3722316081E-04 :MIND: - 4.8865078585E+00 - 4.7026232687E+00 - 4.6118821807E+00 +Al - Al: 4.8865078585E+00 +Si - Si: 4.7026232687E+00 +Al - Si: 4.6118821807E+00 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout index 15fc4bf2..d1f75651 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:29:27 2023 * +* Start time: Tue Sep 5 12:03:01 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -55,6 +55,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -75,6 +76,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 15.000000000000000 Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -105,8 +107,8 @@ Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 8.02 8.02 8.02 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 293.59 MB -Estimated memory per processor : 6.12 MB +Estimated total memory usage : 349.47 MB +Estimated memory per processor : 7.28 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -120,26 +122,26 @@ Mesh spacing : 0.356373 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2361523069E+00 1.290E-01 0.470 -2 -3.2426116274E+00 4.311E-02 0.126 -3 -3.2445871023E+00 1.977E-02 0.125 -4 -3.2454754190E+00 1.440E-02 0.125 -5 -3.2458656422E+00 9.557E-03 0.124 -6 -3.2460190138E+00 4.649E-03 0.124 -7 -3.2460737092E+00 1.740E-03 0.125 -8 -3.2460922332E+00 1.183E-03 0.123 -9 -3.2460980671E+00 5.558E-04 0.123 -10 -3.2460999404E+00 4.472E-04 0.124 -11 -3.2461005508E+00 2.870E-04 0.121 -12 -3.2461007422E+00 1.699E-04 0.121 -13 -3.2461008024E+00 2.975E-05 0.120 -14 -3.2461008247E+00 2.039E-05 0.118 -15 -3.2461008320E+00 9.520E-06 0.119 -16 -3.2461008347E+00 1.977E-06 0.116 -17 -3.2461008356E+00 3.114E-06 0.118 -18 -3.2461008358E+00 1.413E-06 0.115 -19 -3.2461008361E+00 1.611E-06 0.116 -20 -3.2461008362E+00 2.553E-07 0.116 +1 -3.2361523069E+00 1.290E-01 0.392 +2 -3.2426116274E+00 4.311E-02 0.109 +3 -3.2445871023E+00 1.977E-02 0.108 +4 -3.2454754190E+00 1.440E-02 0.107 +5 -3.2458656422E+00 9.557E-03 0.109 +6 -3.2460190138E+00 4.649E-03 0.108 +7 -3.2460737092E+00 1.740E-03 0.107 +8 -3.2460922332E+00 1.183E-03 0.105 +9 -3.2460980671E+00 5.558E-04 0.106 +10 -3.2460999404E+00 4.472E-04 0.108 +11 -3.2461005508E+00 2.870E-04 0.104 +12 -3.2461007422E+00 1.699E-04 0.103 +13 -3.2461008024E+00 2.975E-05 0.102 +14 -3.2461008247E+00 2.039E-05 0.101 +15 -3.2461008320E+00 9.520E-06 0.101 +16 -3.2461008347E+00 1.977E-06 0.128 +17 -3.2461008356E+00 3.114E-06 0.101 +18 -3.2461008358E+00 1.413E-06 0.098 +19 -3.2461008361E+00 1.611E-06 0.100 +20 -3.2461008362E+00 2.554E-07 0.100 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -151,13 +153,13 @@ Exchange correlation energy : -4.1745544350E+01 (Ha) Self and correction energy : -1.6501144711E+02 (Ha) -Entropy*kb*T : -2.4745989064E-02 (Ha) Fermi level : 1.9816710044E-01 (Ha) -RMS force : 1.3281979966E-02 (Ha/Bohr) -Maximum force : 2.7073178914E-02 (Ha/Bohr) +RMS force : 1.3281979968E-02 (Ha/Bohr) +Maximum force : 2.7073178910E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 8.3686531466E-01 (GPa) +Pressure : 8.3686531468E-01 (GPa) Maximum stress : 2.4727570484E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 3.157 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 2.638 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -171,16 +173,16 @@ Mesh spacing : 0.356806 (Bohr) Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462041586E+00 1.454E-02 0.131 -2 -3.2461373000E+00 5.052E-03 0.124 -3 -3.2461341093E+00 1.791E-03 0.122 -4 -3.2461336062E+00 8.299E-04 0.122 -5 -3.2461334624E+00 1.042E-04 0.120 -6 -3.2461334608E+00 2.661E-05 0.142 -7 -3.2461334590E+00 9.165E-06 0.116 -8 -3.2461334609E+00 3.433E-06 0.118 -9 -3.2461334600E+00 9.727E-07 0.114 -10 -3.2461334603E+00 3.340E-07 0.113 +1 -3.2462041586E+00 1.454E-02 0.115 +2 -3.2461373000E+00 5.052E-03 0.107 +3 -3.2461341093E+00 1.791E-03 0.106 +4 -3.2461336062E+00 8.299E-04 0.105 +5 -3.2461334624E+00 1.042E-04 0.103 +6 -3.2461334608E+00 2.661E-05 0.102 +7 -3.2461334590E+00 9.165E-06 0.100 +8 -3.2461334609E+00 3.433E-06 0.101 +9 -3.2461334600E+00 9.727E-07 0.098 +10 -3.2461334603E+00 3.340E-07 0.097 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -193,16 +195,16 @@ Self and correction energy : -1.6501143885E+02 (Ha) -Entropy*kb*T : -2.4364523326E-02 (Ha) Fermi level : 1.9705991656E-01 (Ha) RMS force : 1.3338510628E-02 (Ha/Bohr) -Maximum force : 2.7433784702E-02 (Ha/Bohr) +Maximum force : 2.7433784700E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 6.8725688848E-01 (GPa) -Maximum stress : 2.2913279625E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.585 (sec) +Pressure : 6.8725688823E-01 (GPa) +Maximum stress : 2.2913279622E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.241 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3614506854982 15.3614506854982 15.3614506854982 +LATVEC_SCALE: 15.3614506854983 15.3614506854983 15.3614506854983 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -212,16 +214,16 @@ Mesh spacing : 0.357243 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462356341E+00 1.459E-02 0.130 -2 -3.2461681541E+00 4.982E-03 0.123 -3 -3.2461651117E+00 1.718E-03 0.122 -4 -3.2461646706E+00 8.241E-04 0.121 -5 -3.2461645289E+00 1.051E-04 0.121 -6 -3.2461645274E+00 2.718E-05 0.120 -7 -3.2461645256E+00 8.945E-06 0.117 -8 -3.2461645275E+00 3.365E-06 0.115 -9 -3.2461645265E+00 9.723E-07 0.114 -10 -3.2461645268E+00 3.395E-07 0.116 +1 -3.2462356341E+00 1.459E-02 0.112 +2 -3.2461681541E+00 4.982E-03 0.106 +3 -3.2461651117E+00 1.718E-03 0.107 +4 -3.2461646706E+00 8.241E-04 0.105 +5 -3.2461645289E+00 1.051E-04 0.102 +6 -3.2461645274E+00 2.718E-05 0.102 +7 -3.2461645256E+00 8.945E-06 0.101 +8 -3.2461645275E+00 3.365E-06 0.100 +9 -3.2461645265E+00 9.723E-07 0.097 +10 -3.2461645268E+00 3.395E-07 0.099 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -236,14 +238,14 @@ Fermi level : 1.9594044907E-01 (Ha) RMS force : 1.3386946779E-02 (Ha/Bohr) Maximum force : 2.7748357467E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 5.4177307055E-01 (GPa) +Pressure : 5.4177307050E-01 (GPa) Maximum stress : 2.1146822361E+00 (GPa) -Time for stress calculation : 0.124 (sec) -MD step time : 1.435 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 1.235 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3803615464207 15.3803615464207 15.3803615464207 +LATVEC_SCALE: 15.3803615464208 15.3803615464208 15.3803615464208 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -253,15 +255,15 @@ Mesh spacing : 0.357683 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2461923464E+00 1.089E-03 0.149 -2 -3.2461936230E+00 2.044E-04 0.123 -3 -3.2461936596E+00 8.710E-05 0.120 -4 -3.2461936621E+00 3.536E-05 0.118 -5 -3.2461936626E+00 1.959E-05 0.118 -6 -3.2461936626E+00 5.723E-06 0.117 -7 -3.2461936627E+00 2.452E-06 0.115 -8 -3.2461936628E+00 8.478E-07 0.114 -9 -3.2461936629E+00 2.533E-07 0.112 +1 -3.2461923464E+00 1.089E-03 0.105 +2 -3.2461936230E+00 2.044E-04 0.102 +3 -3.2461936596E+00 8.710E-05 0.148 +4 -3.2461936621E+00 3.536E-05 0.110 +5 -3.2461936626E+00 1.959E-05 0.103 +6 -3.2461936626E+00 5.723E-06 0.100 +7 -3.2461936627E+00 2.452E-06 0.099 +8 -3.2461936628E+00 8.478E-07 0.098 +9 -3.2461936629E+00 2.533E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -274,16 +276,16 @@ Self and correction energy : -1.6501142298E+02 (Ha) -Entropy*kb*T : -2.3750377522E-02 (Ha) Fermi level : 1.9481027679E-01 (Ha) RMS force : 1.3428333842E-02 (Ha/Bohr) -Maximum force : 2.8015672482E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 4.0120858944E-01 (GPa) -Maximum stress : 1.9430353678E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.314 (sec) +Maximum force : 2.8015672481E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : 4.0120858935E-01 (GPa) +Maximum stress : 1.9430353677E+00 (GPa) +Time for stress calculation : 0.108 (sec) +MD step time : 1.170 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3993657726778 15.3993657726778 15.3993657726778 +LATVEC_SCALE: 15.399365772678 15.399365772678 15.399365772678 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -293,15 +295,15 @@ Mesh spacing : 0.358125 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462183222E+00 1.871E-03 0.123 -2 -3.2462205930E+00 2.227E-04 0.119 -3 -3.2462206316E+00 8.909E-05 0.121 -4 -3.2462206342E+00 3.160E-05 0.118 -5 -3.2462206345E+00 1.284E-05 0.117 -6 -3.2462206351E+00 5.728E-06 0.116 -7 -3.2462206350E+00 2.225E-06 0.115 -8 -3.2462206344E+00 5.243E-07 0.113 -9 -3.2462206347E+00 2.989E-07 0.111 +1 -3.2462183222E+00 1.871E-03 0.107 +2 -3.2462205930E+00 2.227E-04 0.103 +3 -3.2462206316E+00 8.909E-05 0.102 +4 -3.2462206342E+00 3.160E-05 0.102 +5 -3.2462206345E+00 1.284E-05 0.100 +6 -3.2462206351E+00 5.728E-06 0.099 +7 -3.2462206350E+00 2.225E-06 0.100 +8 -3.2462206344E+00 5.243E-07 0.098 +9 -3.2462206347E+00 2.989E-07 0.096 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -315,15 +317,15 @@ Self and correction energy : -1.6501141561E+02 (Ha) Fermi level : 1.9367096514E-01 (Ha) RMS force : 1.3463858003E-02 (Ha/Bohr) Maximum force : 2.8234295493E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 2.6626763022E-01 (GPa) -Maximum stress : 1.7765350692E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.281 (sec) +Time for force calculation : 0.063 (sec) +Pressure : 2.6626763015E-01 (GPa) +Maximum stress : 1.7765350691E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.110 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.418430495521 15.418430495521 15.418430495521 +LATVEC_SCALE: 15.4184304955212 15.4184304955212 15.4184304955212 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -333,15 +335,15 @@ Mesh spacing : 0.358568 (Bohr) Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462430661E+00 1.894E-03 0.124 -2 -3.2462453512E+00 2.353E-04 0.119 -3 -3.2462453898E+00 1.186E-04 0.119 -4 -3.2462453909E+00 4.573E-05 0.118 -5 -3.2462453912E+00 1.982E-05 0.117 -6 -3.2462453912E+00 4.531E-06 0.116 -7 -3.2462453913E+00 2.812E-06 0.115 -8 -3.2462453909E+00 1.173E-06 0.116 -9 -3.2462453910E+00 3.130E-07 0.112 +1 -3.2462430661E+00 1.894E-03 0.107 +2 -3.2462453512E+00 2.353E-04 0.104 +3 -3.2462453898E+00 1.186E-04 0.103 +4 -3.2462453909E+00 4.573E-05 0.102 +5 -3.2462453912E+00 1.982E-05 0.102 +6 -3.2462453912E+00 4.531E-06 0.099 +7 -3.2462453913E+00 2.812E-06 0.098 +8 -3.2462453909E+00 1.173E-06 0.099 +9 -3.2462453910E+00 3.130E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -355,11 +357,11 @@ Self and correction energy : -1.6501140829E+02 (Ha) Fermi level : 1.9252436011E-01 (Ha) RMS force : 1.3494940816E-02 (Ha/Bohr) Maximum force : 2.8620192053E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : 1.3767420019E-01 (GPa) +Time for force calculation : 0.064 (sec) +Pressure : 1.3767420038E-01 (GPa) Maximum stress : 1.6331766039E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.284 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 1.115 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -373,15 +375,15 @@ Mesh spacing : 0.359012 (Bohr) Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462657425E+00 1.893E-03 0.124 -2 -3.2462680682E+00 2.267E-04 0.119 -3 -3.2462681070E+00 9.395E-05 0.130 -4 -3.2462681094E+00 3.354E-05 0.120 -5 -3.2462681098E+00 1.553E-05 0.117 -6 -3.2462681100E+00 5.905E-06 0.116 -7 -3.2462681103E+00 2.421E-06 0.115 -8 -3.2462681101E+00 7.592E-07 0.114 -9 -3.2462681101E+00 2.181E-07 0.112 +1 -3.2462657425E+00 1.893E-03 0.105 +2 -3.2462680682E+00 2.267E-04 0.103 +3 -3.2462681070E+00 9.395E-05 0.104 +4 -3.2462681094E+00 3.354E-05 0.105 +5 -3.2462681098E+00 1.553E-05 0.101 +6 -3.2462681100E+00 5.905E-06 0.129 +7 -3.2462681103E+00 2.421E-06 0.099 +8 -3.2462681101E+00 7.592E-07 0.096 +9 -3.2462681101E+00 2.181E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -396,14 +398,14 @@ Fermi level : 1.9137255776E-01 (Ha) RMS force : 1.3523182269E-02 (Ha/Bohr) Maximum force : 2.9143967065E-02 (Ha/Bohr) Time for force calculation : 0.063 (sec) -Pressure : 1.6109144178E-02 (GPa) +Pressure : 1.6109144088E-02 (GPa) Maximum stress : 1.6450849968E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.296 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 1.144 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566003463412 15.4566003463412 15.4566003463412 +LATVEC_SCALE: 15.4566003463409 15.4566003463409 15.4566003463409 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -413,15 +415,15 @@ Mesh spacing : 0.359456 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462867289E+00 1.886E-03 0.124 -2 -3.2462890350E+00 2.343E-04 0.119 -3 -3.2462890738E+00 1.025E-04 0.118 -4 -3.2462890757E+00 3.972E-05 0.118 -5 -3.2462890763E+00 1.930E-05 0.117 -6 -3.2462890759E+00 5.315E-06 0.116 -7 -3.2462890765E+00 2.532E-06 0.115 -8 -3.2462890763E+00 9.401E-07 0.113 -9 -3.2462890762E+00 2.690E-07 0.112 +1 -3.2462867289E+00 1.886E-03 0.106 +2 -3.2462890350E+00 2.343E-04 0.104 +3 -3.2462890738E+00 1.025E-04 0.103 +4 -3.2462890757E+00 3.972E-05 0.102 +5 -3.2462890763E+00 1.930E-05 0.102 +6 -3.2462890759E+00 5.315E-06 0.120 +7 -3.2462890765E+00 2.532E-06 0.100 +8 -3.2462890763E+00 9.401E-07 0.099 +9 -3.2462890762E+00 2.690E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -434,16 +436,16 @@ Self and correction energy : -1.6501139329E+02 (Ha) -Entropy*kb*T : -2.3150288822E-02 (Ha) Fermi level : 1.9021777113E-01 (Ha) RMS force : 1.3550237037E-02 (Ha/Bohr) -Maximum force : 2.9625486206E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -9.7818430759E-02 (GPa) +Maximum force : 2.9625486205E-02 (Ha/Bohr) +Time for force calculation : 0.063 (sec) +Pressure : -9.7818430625E-02 (GPa) Maximum stress : 1.6545438891E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.280 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 1.136 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4756418603136 15.4756418603136 15.4756418603136 +LATVEC_SCALE: 15.4756418603132 15.4756418603132 15.4756418603132 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -453,15 +455,15 @@ Mesh spacing : 0.359899 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463061285E+00 1.871E-03 0.125 -2 -3.2463084451E+00 2.254E-04 0.120 -3 -3.2463084845E+00 1.032E-04 0.120 -4 -3.2463084865E+00 4.000E-05 0.118 -5 -3.2463084869E+00 1.998E-05 0.118 -6 -3.2463084867E+00 4.742E-06 0.116 -7 -3.2463084870E+00 2.362E-06 0.115 -8 -3.2463084868E+00 8.547E-07 0.115 -9 -3.2463084872E+00 2.823E-07 0.114 +1 -3.2463061285E+00 1.871E-03 0.106 +2 -3.2463084451E+00 2.254E-04 0.103 +3 -3.2463084845E+00 1.032E-04 0.103 +4 -3.2463084865E+00 4.000E-05 0.102 +5 -3.2463084869E+00 1.998E-05 0.101 +6 -3.2463084867E+00 4.742E-06 0.103 +7 -3.2463084870E+00 2.362E-06 0.100 +8 -3.2463084868E+00 8.547E-07 0.098 +9 -3.2463084872E+00 2.823E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -475,15 +477,15 @@ Self and correction energy : -1.6501138571E+02 (Ha) Fermi level : 1.8906214635E-01 (Ha) RMS force : 1.3577771406E-02 (Ha/Bohr) Maximum force : 3.0063144578E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -2.0368945155E-01 (GPa) -Maximum stress : 1.6616707014E+00 (GPa) -Time for stress calculation : 0.147 (sec) -MD step time : 1.314 (sec) +Time for force calculation : 0.063 (sec) +Pressure : -2.0368945149E-01 (GPa) +Maximum stress : 1.6616707013E+00 (GPa) +Time for stress calculation : 0.108 (sec) +MD step time : 1.118 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4946224878529 15.4946224878529 15.4946224878529 +LATVEC_SCALE: 15.4946224878525 15.4946224878525 15.4946224878525 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -493,15 +495,15 @@ Mesh spacing : 0.36034 (Bohr) Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463240851E+00 1.887E-03 0.124 -2 -3.2463264391E+00 2.388E-04 0.120 -3 -3.2463264780E+00 1.008E-04 0.119 -4 -3.2463264801E+00 3.683E-05 0.118 -5 -3.2463264806E+00 1.824E-05 0.119 -6 -3.2463264805E+00 5.587E-06 0.115 -7 -3.2463264809E+00 2.591E-06 0.115 -8 -3.2463264808E+00 8.932E-07 0.113 -9 -3.2463264808E+00 2.204E-07 0.111 +1 -3.2463240851E+00 1.887E-03 0.107 +2 -3.2463264391E+00 2.388E-04 0.130 +3 -3.2463264780E+00 1.008E-04 0.103 +4 -3.2463264801E+00 3.683E-05 0.101 +5 -3.2463264806E+00 1.824E-05 0.101 +6 -3.2463264805E+00 5.587E-06 0.111 +7 -3.2463264809E+00 2.591E-06 0.099 +8 -3.2463264808E+00 8.932E-07 0.099 +9 -3.2463264808E+00 2.204E-07 0.096 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -515,15 +517,15 @@ Self and correction energy : -1.6501137848E+02 (Ha) Fermi level : 1.8790756845E-01 (Ha) RMS force : 1.3607346808E-02 (Ha/Bohr) Maximum force : 3.0455071829E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -3.0139256373E-01 (GPa) +Time for force calculation : 0.063 (sec) +Pressure : -3.0139256352E-01 (GPa) Maximum stress : 1.6665857891E+00 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.281 (sec) +Time for stress calculation : 0.106 (sec) +MD step time : 1.150 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.5135243128363 15.5135243128363 15.5135243128363 +LATVEC_SCALE: 15.513524312836 15.513524312836 15.513524312836 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -533,15 +535,15 @@ Mesh spacing : 0.36078 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463407757E+00 1.865E-03 0.125 -2 -3.2463431206E+00 2.261E-04 0.121 -3 -3.2463431600E+00 9.336E-05 0.120 -4 -3.2463431625E+00 3.305E-05 0.119 -5 -3.2463431629E+00 1.345E-05 0.119 -6 -3.2463431628E+00 4.805E-06 0.118 -7 -3.2463431631E+00 2.038E-06 0.116 -8 -3.2463431628E+00 6.886E-07 0.118 -9 -3.2463431632E+00 2.734E-07 0.114 +1 -3.2463407757E+00 1.865E-03 0.123 +2 -3.2463431206E+00 2.261E-04 0.103 +3 -3.2463431600E+00 9.336E-05 0.106 +4 -3.2463431625E+00 3.305E-05 0.101 +5 -3.2463431629E+00 1.345E-05 0.101 +6 -3.2463431628E+00 4.805E-06 0.100 +7 -3.2463431631E+00 2.038E-06 0.099 +8 -3.2463431628E+00 6.886E-07 0.099 +9 -3.2463431632E+00 2.734E-07 0.097 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -555,15 +557,15 @@ Self and correction energy : -1.6501137131E+02 (Ha) Fermi level : 1.8675587377E-01 (Ha) RMS force : 1.3640376113E-02 (Ha/Bohr) Maximum force : 3.0799522256E-02 (Ha/Bohr) -Time for force calculation : 0.062 (sec) -Pressure : -3.9099139360E-01 (GPa) -Maximum stress : 1.6694460834E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.297 (sec) +Time for force calculation : 0.064 (sec) +Pressure : -3.9099139387E-01 (GPa) +Maximum stress : 1.6694460835E+00 (GPa) +Time for stress calculation : 0.108 (sec) +MD step time : 1.135 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.564 sec +Total walltime : 14.226 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd index 5b3ed580..0ff1d22c 100644 --- a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd +++ b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 19.09 +:MDTM: 14.64 :TEL: 1000 :TIO: 1000 -:TEN: -3.2422551564E+00 +:TEN: -3.2422551573E+00 :KEN: 4.6182668634E-03 :KENIG: 4.7502173452E-03 -:FEN: -3.2468734233E+00 -:UEN: -3.2459708621E+00 -:TSEN: -9.0256117350E-04 +:FEN: -3.2468734241E+00 +:UEN: -3.2459708634E+00 +:TSEN: -9.0256070747E-04 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,1288 +114,1427 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1952084883E-02 -8.2689283365E-03 -1.2342849833E-02 - -1.1927378675E-02 -8.2571310431E-03 -1.2361470644E-02 - -1.2076137806E-02 -8.3943356739E-03 -1.2283138349E-02 - -1.2087199603E-02 -8.2096189502E-03 -1.2302265398E-02 - -1.2085716576E-02 -8.2286655617E-03 -1.2338908641E-02 - -1.2193776172E-02 -8.3003858028E-03 -1.2224991708E-02 - -1.1236558371E-02 -9.1340323168E-03 -1.3294953121E-02 - -1.1190725962E-02 -9.0812816069E-03 -1.3288386547E-02 - -1.1313402700E-02 -9.1955518968E-03 -1.3185905767E-02 - -5.2360953079E-03 -1.3372614745E-02 -5.5778958164E-03 - -5.2486398289E-03 -1.3383217725E-02 -5.6229352413E-03 - -5.3525990889E-03 -1.3485346928E-02 -5.5142468380E-03 - -5.4009917357E-03 -1.3337646554E-02 -5.5668103640E-03 - -5.3809215863E-03 -1.3317509917E-02 -5.5760750422E-03 - -5.4842838191E-03 -1.3404114962E-02 -5.4563554509E-03 - -4.5148316589E-03 -1.4216464541E-02 -6.5172177775E-03 - -4.4844696956E-03 -1.4181021834E-02 -6.5301215954E-03 - -4.6284894236E-03 -1.4321180685E-02 -6.4505873598E-03 - 5.6896645245E-03 1.3191751536E-02 6.0328870225E-03 - 5.8055770282E-03 1.3309888379E-02 5.9460936978E-03 - 5.7438740515E-03 1.3247981719E-02 6.0466062892E-03 - 4.9686822219E-03 1.4021874788E-02 6.9275905286E-03 - 5.1005217004E-03 1.4148527138E-02 6.8566473564E-03 - 4.9884076135E-03 1.4034248563E-02 6.9185267516E-03 - 5.7548104520E-03 1.3243193836E-02 6.0938115272E-03 - 5.8408574864E-03 1.3311246741E-02 5.9687854614E-03 - 5.7563633223E-03 1.3236889185E-02 6.0561214644E-03 - 1.1521378884E-02 8.3680867271E-03 1.1893687246E-02 - 1.1660205532E-02 8.5078873589E-03 1.1828293592E-02 - 1.1554350698E-02 8.4050906839E-03 1.1893737436E-02 - 1.0829558793E-02 9.2210938462E-03 1.2808331246E-02 - 1.0917476160E-02 9.3097557120E-03 1.2692959025E-02 - 1.0820707329E-02 9.2131984607E-03 1.2764637453E-02 - 1.1567555933E-02 8.3923810000E-03 1.1933530063E-02 - 1.1665475092E-02 8.4924322939E-03 1.1832541003E-02 - 1.1608836073E-02 8.4335211124E-03 1.1940328332E-02 + -1.1952002851E-02 -8.2688740600E-03 -1.2342690968E-02 + -1.1927253270E-02 -8.2570019133E-03 -1.2361453895E-02 + -1.2076194022E-02 -8.3945386334E-03 -1.2283136590E-02 + -1.2087123626E-02 -8.2094224800E-03 -1.2302192279E-02 + -1.2085760127E-02 -8.2289348648E-03 -1.2338848426E-02 + -1.2193730245E-02 -8.3002113386E-03 -1.2224964728E-02 + -1.1236548482E-02 -9.1342911398E-03 -1.3294992280E-02 + -1.1190673764E-02 -9.0809986427E-03 -1.3288317879E-02 + -1.1313489165E-02 -9.1954994682E-03 -1.3185771322E-02 + -5.2361265726E-03 -1.3372477469E-02 -5.5778559813E-03 + -5.2485931258E-03 -1.3382993885E-02 -5.6230110655E-03 + -5.3525319930E-03 -1.3485490828E-02 -5.5142638347E-03 + -5.4009889947E-03 -1.3337400582E-02 -5.5668278028E-03 + -5.3808621947E-03 -1.3317750348E-02 -5.5760147584E-03 + -5.4842864344E-03 -1.3403929686E-02 -5.4563460922E-03 + -4.5148351667E-03 -1.4216684704E-02 -6.5172549153E-03 + -4.4844639938E-03 -1.4180780988E-02 -6.5302476552E-03 + -4.6285018145E-03 -1.4321034009E-02 -6.4506424219E-03 + 5.6896783084E-03 1.3191806960E-02 6.0330212185E-03 + 5.8055620669E-03 1.3309824787E-02 5.9460755952E-03 + 5.7438770333E-03 1.3247844572E-02 6.0466560189E-03 + 4.9686461085E-03 1.4021831150E-02 6.9276324783E-03 + 5.1005031006E-03 1.4148532610E-02 6.8566469220E-03 + 4.9883202791E-03 1.4034163270E-02 6.9185808958E-03 + 5.7547818352E-03 1.3243034510E-02 6.0937276177E-03 + 5.8409249761E-03 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1.2772711614E-04 -1.0480115854E-02 + -1.4259883828E-02 -1.3182742441E-02 -2.1150516624E-02 + -1.9072598889E-02 -9.7918346745E-03 -1.2303008071E-02 + 3.1918433004E-03 -1.0063391469E-02 3.7002955850E-03 + -5.9153887411E-03 -1.1445328598E-02 -7.3463191737E-04 + -5.1790624319E-03 -8.5777340851E-03 -7.0984490690E-03 + -1.2464372281E-02 -1.3309109424E-02 -1.2054645492E-02 + -1.9524779496E-02 -2.4838865114E-02 -1.3542558000E-02 + 3.0520825047E-03 -7.9808995147E-03 2.5889718187E-03 + -1.9779488478E-03 -5.6919390119E-03 -1.5379285745E-03 + 8.6498083616E-04 -1.3799372335E-02 -7.1480454190E-03 + -2.3131766220E-03 -1.1185443494E-02 7.4956029894E-04 + 4.4492703358E-03 1.4446326759E-02 4.7398723794E-03 + 8.0900797792E-03 1.7230169839E-02 6.7812900935E-03 + 6.6604655150E-03 1.5897711934E-02 1.3608512617E-02 + 8.3408159405E-03 1.2971949705E-02 8.0297582102E-03 + 6.5512503925E-03 1.5272510352E-02 9.6274863408E-03 + 6.8047674894E-03 1.4802902752E-02 4.7623699320E-03 + -1.9553206034E-03 5.5030389615E-03 2.5276742203E-03 + 1.2020554666E-02 1.9504373330E-02 7.8175041940E-03 + 4.0978072724E-04 1.0531194219E-02 1.0167455088E-02 + 6.7766750033E-03 5.7234301860E-03 2.6183679742E-03 + 6.4757641317E-03 4.5265962089E-03 1.0581739082E-02 + 1.1585486957E-02 7.2303307478E-03 1.2068412098E-02 + 1.6320750159E-02 1.4802249862E-02 7.7002938091E-03 + 2.0119907641E-02 2.0347609800E-02 2.7164252871E-02 + 5.3820013135E-03 1.6673228969E-03 1.3489712868E-03 + 5.6463803894E-03 4.6236181616E-03 5.0520301689E-03 + 1.1041919850E-02 4.0671789277E-03 9.3995216419E-03 + 9.7902347038E-03 3.3745470812E-03 1.1341824250E-02 +:LATVEC_SCALE: 3.1192926384E+01 3.1192926384E+01 2.0795284256E+01 :STRIO: - -6.4536578510E-01 5.8934472234E-02 -8.6029167193E-02 - 5.8934472234E-02 -6.4503997406E-01 -1.2045691246E-01 - -8.6029167193E-02 -1.2045691246E-01 -5.8874395990E-01 + -6.4536572702E-01 5.8934487116E-02 -8.6029161666E-02 + 5.8934487116E-02 -6.4503995396E-01 -1.2045689866E-01 + -8.6029161666E-02 -1.2045689866E-01 -5.8874390560E-01 :STRESS: - -1.3264171872E+01 -4.6789372342E+00 -3.7790045187E+00 - -4.6789372342E+00 -6.6811346599E+00 -4.3213568458E+00 - -3.7790045187E+00 -4.3213568458E+00 -1.3035841000E+01 -:PRESIO: 6.2638323968E-01 -:PRES: 1.0993715844E+01 -:PRESIG: 6.4673683619E-01 + -1.3264168630E+01 -4.6789367495E+00 -3.7790042377E+00 + -4.6789367495E+00 -6.6811318868E+00 -4.3213564167E+00 + -3.7790042377E+00 -4.3213564167E+00 -1.3035837780E+01 +:PRESIO: 6.2638319552E-01 +:PRES: 1.0993712766E+01 +:PRESIG: 6.4673679076E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.8640852437E+02 1.0056340143E+01 +:TENST: -3.2430375935E+00 5.1283442705E-04 +:KENST: 4.5554978019E-03 4.6442862450E-05 +:FENST: -3.2475930913E+00 4.6706104945E-04 +:UENST: -3.2466925945E+00 4.6785498507E-04 +:TSENST: -9.0049675555E-04 8.8264008277E-07 +:AVGV: + 4.5358090609E-04 + 3.3472127772E-04 +:MAXV: + 7.0334850364E-04 + 5.8534803212E-04 :MIND: - 7.1653679689E+00 - 7.2073226915E+00 - 4.1607118207E+00 +Si - Si: 7.1653680397E+00 +Al - Al: 7.2073227653E+00 +Si - Al: 4.1607118657E+00 diff --git a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout index e6c8c4b3..6000e4ae 100644 --- a/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout +++ b/tests/Al18Si18_NPTNH/high_accuracy/Al18Si18_NPTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:40 2023 * +* Start time: Tue Sep 5 13:53:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -56,6 +56,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -76,6 +77,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -108,55 +110,54 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 1012.04 MB -Estimated memory per processor : 10.54 MB +Estimated total memory usage : 1.17 GB +Estimated memory per processor : 12.52 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 8.759E-02 2.831 -2 -3.2411300735E+00 4.274E-02 0.886 -3 -3.2448644362E+00 4.915E-02 0.817 -4 -3.2459869009E+00 3.775E-02 0.789 -5 -3.2465961931E+00 1.610E-02 0.818 -6 -3.2467122531E+00 2.572E-02 0.834 -7 -3.2468458114E+00 8.734E-03 0.802 -8 -3.2468526665E+00 9.116E-03 0.807 -9 -3.2468713044E+00 1.642E-03 0.850 -10 -3.2468728085E+00 8.498E-04 0.798 -11 -3.2468729941E+00 1.258E-03 0.793 -12 -3.2468733809E+00 1.742E-04 0.794 -13 -3.2468734125E+00 8.185E-05 0.765 -14 -3.2468734211E+00 4.756E-05 0.751 -15 -3.2468734238E+00 2.675E-05 0.748 -16 -3.2468734246E+00 1.066E-05 0.734 -17 -3.2468734249E+00 4.426E-06 0.734 -18 -3.2468734251E+00 2.560E-06 0.714 -19 -3.2468734252E+00 8.782E-07 0.771 -20 -3.2468734241E+00 5.876E-07 0.700 -21 -3.2468734233E+00 2.636E-07 0.671 -Total number of SCF: 21 +1 -3.2218586983E+00 7.146E-02 2.027 +2 -3.2411300735E+00 3.430E-02 0.677 +3 -3.2448644362E+00 3.946E-02 0.689 +4 -3.2459869009E+00 3.031E-02 0.691 +5 -3.2465961931E+00 1.294E-02 0.674 +6 -3.2467122531E+00 2.068E-02 0.662 +7 -3.2468458114E+00 7.018E-03 0.730 +8 -3.2468526665E+00 7.323E-03 0.679 +9 -3.2468713044E+00 1.320E-03 0.647 +10 -3.2468728085E+00 6.838E-04 0.664 +11 -3.2468729941E+00 1.011E-03 0.607 +12 -3.2468733809E+00 1.405E-04 0.650 +13 -3.2468734125E+00 6.576E-05 0.618 +14 -3.2468734211E+00 3.822E-05 0.564 +15 -3.2468734238E+00 2.150E-05 0.579 +16 -3.2468734246E+00 8.566E-06 0.625 +17 -3.2468734249E+00 3.560E-06 0.612 +18 -3.2468734251E+00 2.057E-06 0.609 +19 -3.2468734252E+00 7.085E-07 0.555 +20 -3.2468734241E+00 4.722E-07 0.590 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468734233E+00 (Ha/atom) -Total free energy : -1.1688744324E+02 (Ha) -Band structure energy : -4.0126489503E+00 (Ha) -Exchange correlation energy : -4.7115259995E+01 (Ha) +Free energy per atom : -3.2468734241E+00 (Ha/atom) +Total free energy : -1.1688744327E+02 (Ha) +Band structure energy : -4.0126458888E+00 (Ha) +Exchange correlation energy : -4.7115258674E+01 (Ha) Self and correction energy : -1.8563761237E+02 (Ha) --Entropy*kb*T : -3.2492202246E-02 (Ha) -Fermi level : 1.2923878857E-01 (Ha) -RMS force : 1.7434784057E-02 (Ha/Bohr) -Maximum force : 1.9658244298E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.3263964930E+01 (GPa) -Maximum stress : 1.5695387966E+01 (GPa) -Time for stress calculation : 0.206 (sec) -MD step time : 19.087 (sec) +-Entropy*kb*T : -3.2492185469E-02 (Ha) +Fermi level : 1.2923881918E-01 (Ha) +RMS force : 1.7434732139E-02 (Ha/Bohr) +Maximum force : 1.9658385390E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3263939851E+01 (GPa) +Maximum stress : 1.5695363189E+01 (GPa) +Time for stress calculation : 0.159 (sec) +MD step time : 14.643 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9709566208187 30.9709566208187 20.6473044138791 +LATVEC_SCALE: 30.9709564065812 30.9709564065812 20.6473042710542 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -168,42 +169,42 @@ Mesh spacing in z direction : 0.297956 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466058789E+00 4.109E-02 0.902 -2 -3.2468949256E+00 1.214E-02 0.861 -3 -3.2469209851E+00 6.028E-03 0.868 -4 -3.2469300026E+00 1.527E-03 0.863 -5 -3.2469307615E+00 4.729E-04 0.780 -6 -3.2469308556E+00 2.883E-04 0.828 -7 -3.2469308768E+00 1.153E-04 0.798 -8 -3.2469308816E+00 4.803E-05 0.767 -9 -3.2469308827E+00 1.950E-05 0.805 -10 -3.2469308824E+00 1.020E-05 0.772 -11 -3.2469308828E+00 3.988E-06 0.789 -12 -3.2469308824E+00 1.703E-06 0.771 -13 -3.2469308828E+00 1.096E-06 0.764 -14 -3.2469308832E+00 4.147E-07 0.764 +1 -3.2466059451E+00 3.301E-02 0.678 +2 -3.2468949196E+00 9.753E-03 0.750 +3 -3.2469209829E+00 4.843E-03 0.675 +4 -3.2469300011E+00 1.227E-03 0.609 +5 -3.2469307602E+00 3.798E-04 0.657 +6 -3.2469308543E+00 2.317E-04 0.648 +7 -3.2469308755E+00 9.266E-05 0.647 +8 -3.2469308803E+00 3.858E-05 0.578 +9 -3.2469308815E+00 1.567E-05 0.630 +10 -3.2469308812E+00 8.196E-06 0.628 +11 -3.2469308815E+00 3.203E-06 0.619 +12 -3.2469308811E+00 1.368E-06 0.607 +13 -3.2469308815E+00 8.801E-07 0.554 +14 -3.2469308819E+00 3.331E-07 0.598 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2469308832E+00 (Ha/atom) -Total free energy : -1.1688951180E+02 (Ha) -Band structure energy : -4.0371466123E+00 (Ha) -Exchange correlation energy : -4.7106228288E+01 (Ha) +Free energy per atom : -3.2469308819E+00 (Ha/atom) +Total free energy : -1.1688951175E+02 (Ha) +Band structure energy : -4.0371461339E+00 (Ha) +Exchange correlation energy : -4.7106228468E+01 (Ha) Self and correction energy : -1.8563761907E+02 (Ha) --Entropy*kb*T : -3.2458393268E-02 (Ha) -Fermi level : 1.2894625832E-01 (Ha) -RMS force : 1.7452474325E-02 (Ha/Bohr) -Maximum force : 2.1470170760E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.3152579683E+01 (GPa) -Maximum stress : 1.5579779460E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 11.983 (sec) +-Entropy*kb*T : -3.2458393220E-02 (Ha) +Fermi level : 1.2894626407E-01 (Ha) +RMS force : 1.7452475368E-02 (Ha/Bohr) +Maximum force : 2.1470171758E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3152581933E+01 (GPa) +Maximum stress : 1.5579781831E+01 (GPa) +Time for stress calculation : 0.158 (sec) +MD step time : 9.349 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.0019689854944 31.0019689854944 20.6679793236629 +LATVEC_SCALE: 31.0019685946694 31.0019685946694 20.6679790631129 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -215,42 +216,42 @@ Mesh spacing in z direction : 0.298254 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467768478E+00 4.104E-02 0.857 -2 -3.2470651957E+00 1.219E-02 0.815 -3 -3.2470914615E+00 6.021E-03 0.866 -4 -3.2471004826E+00 1.543E-03 0.822 -5 -3.2471012578E+00 4.813E-04 0.796 -6 -3.2471013555E+00 2.904E-04 0.764 -7 -3.2471013771E+00 1.141E-04 0.832 -8 -3.2471013817E+00 4.814E-05 0.854 -9 -3.2471013833E+00 1.994E-05 0.778 -10 -3.2471013826E+00 1.014E-05 0.801 -11 -3.2471013834E+00 4.125E-06 0.792 -12 -3.2471013824E+00 1.806E-06 0.783 -13 -3.2471013834E+00 1.153E-06 0.698 -14 -3.2471013840E+00 4.301E-07 0.766 +1 -3.2467768520E+00 3.299E-02 0.674 +2 -3.2470651927E+00 9.794E-03 0.677 +3 -3.2470914589E+00 4.838E-03 0.635 +4 -3.2471004803E+00 1.240E-03 0.639 +5 -3.2471012555E+00 3.868E-04 0.640 +6 -3.2471013533E+00 2.334E-04 0.617 +7 -3.2471013748E+00 9.173E-05 0.570 +8 -3.2471013794E+00 3.872E-05 0.574 +9 -3.2471013810E+00 1.603E-05 0.632 +10 -3.2471013803E+00 8.144E-06 0.578 +11 -3.2471013812E+00 3.315E-06 0.618 +12 -3.2471013801E+00 1.451E-06 0.587 +13 -3.2471013811E+00 9.261E-07 0.597 +14 -3.2471013818E+00 3.462E-07 0.598 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2471013840E+00 (Ha/atom) -Total free energy : -1.1689564983E+02 (Ha) -Band structure energy : -4.1063404390E+00 (Ha) -Exchange correlation energy : -4.7080440585E+01 (Ha) +Free energy per atom : -3.2471013818E+00 (Ha/atom) +Total free energy : -1.1689564974E+02 (Ha) +Band structure energy : -4.1063395691E+00 (Ha) +Exchange correlation energy : -4.7080440912E+01 (Ha) Self and correction energy : -1.8563763953E+02 (Ha) --Entropy*kb*T : -3.2432564978E-02 (Ha) -Fermi level : 1.2811940873E-01 (Ha) -RMS force : 1.7381657991E-02 (Ha/Bohr) -Maximum force : 2.3693245991E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.2834344139E+01 (GPa) -Maximum stress : 1.5244586505E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 11.768 (sec) +-Entropy*kb*T : -3.2432564891E-02 (Ha) +Fermi level : 1.2811941917E-01 (Ha) +RMS force : 1.7381659987E-02 (Ha/Bohr) +Maximum force : 2.3693248458E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.2834348197E+01 (GPa) +Maximum stress : 1.5244590781E+01 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 9.057 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.0476953555352 31.0476953555352 20.6984635703568 +LATVEC_SCALE: 31.0476948566834 31.0476948566834 20.698463237789 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -262,39 +263,39 @@ Mesh spacing in z direction : 0.298694 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473465068E+00 5.228E-03 0.808 -2 -3.2473470574E+00 3.714E-03 0.788 -3 -3.2473471316E+00 3.875E-04 0.815 -4 -3.2473471550E+00 9.722E-05 0.811 -5 -3.2473471571E+00 4.713E-05 0.831 -6 -3.2473471576E+00 2.939E-05 0.797 -7 -3.2473471582E+00 6.772E-06 0.793 -8 -3.2473471581E+00 4.479E-06 0.729 -9 -3.2473471573E+00 1.503E-06 0.778 -10 -3.2473471569E+00 7.817E-07 0.756 -11 -3.2473471579E+00 3.402E-07 0.750 +1 -3.2473465039E+00 4.203E-03 0.624 +2 -3.2473470546E+00 2.985E-03 0.697 +3 -3.2473471288E+00 3.116E-04 0.634 +4 -3.2473471522E+00 7.815E-05 0.585 +5 -3.2473471542E+00 3.789E-05 0.661 +6 -3.2473471548E+00 2.362E-05 0.605 +7 -3.2473471554E+00 5.456E-06 0.627 +8 -3.2473471552E+00 3.604E-06 0.607 +9 -3.2473471545E+00 1.210E-06 0.741 +10 -3.2473471541E+00 6.298E-07 0.591 +11 -3.2473471551E+00 2.745E-07 0.587 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2473471579E+00 (Ha/atom) -Total free energy : -1.1690449769E+02 (Ha) -Band structure energy : -4.2079061884E+00 (Ha) -Exchange correlation energy : -4.7042488017E+01 (Ha) +Free energy per atom : -3.2473471551E+00 (Ha/atom) +Total free energy : -1.1690449758E+02 (Ha) +Band structure energy : -4.2079050844E+00 (Ha) +Exchange correlation energy : -4.7042488433E+01 (Ha) Self and correction energy : -1.8563766980E+02 (Ha) --Entropy*kb*T : -3.2414077007E-02 (Ha) -Fermi level : 1.2690657875E-01 (Ha) -RMS force : 1.7250822233E-02 (Ha/Bohr) -Maximum force : 2.5821054815E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.2370610592E+01 (GPa) -Maximum stress : 1.4754423408E+01 (GPa) -Time for stress calculation : 0.201 (sec) -MD step time : 9.184 (sec) +-Entropy*kb*T : -3.2414076890E-02 (Ha) +Fermi level : 1.2690659200E-01 (Ha) +RMS force : 1.7250824790E-02 (Ha/Bohr) +Maximum force : 2.5821058313E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.2370615687E+01 (GPa) +Maximum stress : 1.4754428778E+01 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 7.364 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1002573063809 31.1002573063809 20.7335048709206 +LATVEC_SCALE: 31.1002567868361 31.1002567868361 20.7335045245574 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -306,40 +307,40 @@ Mesh spacing in z direction : 0.2992 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476165026E+00 9.734E-03 0.805 -2 -3.2476172906E+00 6.913E-03 0.790 -3 -3.2476174854E+00 4.544E-04 0.828 -4 -3.2476175164E+00 1.229E-04 0.791 -5 -3.2476175172E+00 7.051E-05 0.799 -6 -3.2476175192E+00 4.209E-05 0.825 -7 -3.2476175193E+00 1.079E-05 0.744 -8 -3.2476175179E+00 5.897E-06 0.779 -9 -3.2476175178E+00 2.461E-06 0.747 -10 -3.2476175188E+00 1.120E-06 0.757 -11 -3.2476175191E+00 6.219E-07 0.728 -12 -3.2476175199E+00 2.808E-07 0.702 +1 -3.2476164998E+00 7.828E-03 0.581 +2 -3.2476172877E+00 5.559E-03 0.638 +3 -3.2476174825E+00 3.654E-04 0.651 +4 -3.2476175136E+00 9.882E-05 0.605 +5 -3.2476175144E+00 5.671E-05 0.571 +6 -3.2476175164E+00 3.386E-05 0.618 +7 -3.2476175165E+00 8.742E-06 0.655 +8 -3.2476175151E+00 4.746E-06 0.549 +9 -3.2476175150E+00 1.987E-06 0.546 +10 -3.2476175160E+00 9.058E-07 0.542 +11 -3.2476175163E+00 5.013E-07 0.759 +12 -3.2476175171E+00 2.264E-07 0.541 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2476175199E+00 (Ha/atom) -Total free energy : -1.1691423072E+02 (Ha) -Band structure energy : -4.3239853916E+00 (Ha) -Exchange correlation energy : -4.6999051634E+01 (Ha) +Free energy per atom : -3.2476175171E+00 (Ha/atom) +Total free energy : -1.1691423062E+02 (Ha) +Band structure energy : -4.3239842485E+00 (Ha) +Exchange correlation energy : -4.6999052065E+01 (Ha) Self and correction energy : -1.8563770405E+02 (Ha) --Entropy*kb*T : -3.2402029331E-02 (Ha) -Fermi level : 1.2552248241E-01 (Ha) -RMS force : 1.7102071256E-02 (Ha/Bohr) -Maximum force : 2.7883063725E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.1847399609E+01 (GPa) -Maximum stress : 1.4199956244E+01 (GPa) -Time for stress calculation : 0.200 (sec) -MD step time : 9.818 (sec) +-Entropy*kb*T : -3.2402029197E-02 (Ha) +Fermi level : 1.2552249613E-01 (Ha) +RMS force : 1.7102073927E-02 (Ha/Bohr) +Maximum force : 2.7883067682E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.1847404815E+01 (GPa) +Maximum stress : 1.4199961734E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 7.665 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1506259249232 31.1506259249232 20.7670839499488 +LATVEC_SCALE: 31.1506254754563 31.1506254754563 20.7670836503042 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -351,39 +352,39 @@ Mesh spacing in z direction : 0.299685 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478606260E+00 1.039E-02 0.770 -2 -3.2478613254E+00 7.399E-03 0.762 -3 -3.2478615404E+00 4.084E-04 0.832 -4 -3.2478615711E+00 1.620E-04 0.819 -5 -3.2478615738E+00 7.713E-05 0.807 -6 -3.2478615743E+00 4.580E-05 0.745 -7 -3.2478615761E+00 1.309E-05 0.789 -8 -3.2478615746E+00 6.595E-06 0.767 -9 -3.2478615746E+00 3.214E-06 0.776 -10 -3.2478615755E+00 1.194E-06 0.766 -11 -3.2478615744E+00 4.284E-07 0.754 +1 -3.2478606236E+00 8.355E-03 0.670 +2 -3.2478613230E+00 5.952E-03 0.647 +3 -3.2478615380E+00 3.286E-04 0.616 +4 -3.2478615687E+00 1.304E-04 0.633 +5 -3.2478615714E+00 6.207E-05 0.556 +6 -3.2478615720E+00 3.692E-05 0.588 +7 -3.2478615737E+00 1.055E-05 0.605 +8 -3.2478615722E+00 5.319E-06 0.607 +9 -3.2478615722E+00 2.602E-06 0.560 +10 -3.2478615731E+00 9.642E-07 0.613 +11 -3.2478615721E+00 3.456E-07 0.618 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2478615744E+00 (Ha/atom) -Total free energy : -1.1692301668E+02 (Ha) -Band structure energy : -4.4345650931E+00 (Ha) -Exchange correlation energy : -4.6957665623E+01 (Ha) +Free energy per atom : -3.2478615721E+00 (Ha/atom) +Total free energy : -1.1692301660E+02 (Ha) +Band structure energy : -4.4345641102E+00 (Ha) +Exchange correlation energy : -4.6957665994E+01 (Ha) Self and correction energy : -1.8563773606E+02 (Ha) --Entropy*kb*T : -3.2395333258E-02 (Ha) -Fermi level : 1.2420730270E-01 (Ha) -RMS force : 1.6982752010E-02 (Ha/Bohr) -Maximum force : 2.9936504675E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.1357033526E+01 (GPa) -Maximum stress : 1.3678568836E+01 (GPa) -Time for stress calculation : 0.232 (sec) -MD step time : 9.139 (sec) +-Entropy*kb*T : -3.2395333118E-02 (Ha) +Fermi level : 1.2420731449E-01 (Ha) +RMS force : 1.6982754336E-02 (Ha/Bohr) +Maximum force : 2.9936508336E-02 (Ha/Bohr) +Time for force calculation : 0.070 (sec) +Pressure : 1.1357037950E+01 (GPa) +Maximum stress : 1.3678573502E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 7.130 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1901959084024 31.1901959084024 20.7934639389349 +LATVEC_SCALE: 31.1901956074793 31.1901956074793 20.7934637383195 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -395,39 +396,39 @@ Mesh spacing in z direction : 0.300065 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480368859E+00 1.028E-02 0.772 -2 -3.2480375676E+00 7.318E-03 0.793 -3 -3.2480377859E+00 4.142E-04 0.769 -4 -3.2480378168E+00 1.690E-04 0.792 -5 -3.2480378204E+00 7.546E-05 0.835 -6 -3.2480378207E+00 4.213E-05 0.797 -7 -3.2480378220E+00 1.343E-05 0.745 -8 -3.2480378204E+00 6.208E-06 0.788 -9 -3.2480378220E+00 3.467E-06 0.769 -10 -3.2480378222E+00 9.123E-07 0.776 -11 -3.2480378218E+00 4.956E-07 0.742 +1 -3.2480368844E+00 8.270E-03 0.603 +2 -3.2480375661E+00 5.889E-03 0.659 +3 -3.2480377844E+00 3.333E-04 0.594 +4 -3.2480378153E+00 1.360E-04 0.625 +5 -3.2480378189E+00 6.071E-05 0.634 +6 -3.2480378192E+00 3.397E-05 0.609 +7 -3.2480378205E+00 1.082E-05 0.621 +8 -3.2480378189E+00 5.013E-06 0.569 +9 -3.2480378205E+00 2.799E-06 0.601 +10 -3.2480378207E+00 7.416E-07 0.593 +11 -3.2480378202E+00 4.004E-07 0.562 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480378218E+00 (Ha/atom) -Total free energy : -1.1692936158E+02 (Ha) -Band structure energy : -4.5210114371E+00 (Ha) -Exchange correlation energy : -4.6925380519E+01 (Ha) +Free energy per atom : -3.2480378202E+00 (Ha/atom) +Total free energy : -1.1692936153E+02 (Ha) +Band structure energy : -4.5210107819E+00 (Ha) +Exchange correlation energy : -4.6925380767E+01 (Ha) Self and correction energy : -1.8563776042E+02 (Ha) --Entropy*kb*T : -3.2392935988E-02 (Ha) -Fermi level : 1.2318433858E-01 (Ha) -RMS force : 1.6937328788E-02 (Ha/Bohr) -Maximum force : 3.2054570423E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.0981333319E+01 (GPa) -Maximum stress : 1.3276643943E+01 (GPa) -Time for stress calculation : 0.200 (sec) -MD step time : 9.100 (sec) +-Entropy*kb*T : -3.2392935846E-02 (Ha) +Fermi level : 1.2318434643E-01 (Ha) +RMS force : 1.6937330417E-02 (Ha/Bohr) +Maximum force : 3.2054572908E-02 (Ha/Bohr) +Time for force calculation : 0.070 (sec) +Pressure : 1.0981336247E+01 (GPa) +Maximum stress : 1.3276647038E+01 (GPa) +Time for stress calculation : 0.152 (sec) +MD step time : 7.086 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.2122657766455 31.2122657766455 20.8081771844304 +LATVEC_SCALE: 31.2122656770759 31.2122656770759 20.8081771180506 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -439,39 +440,39 @@ Mesh spacing in z direction : 0.300278 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481176922E+00 9.192E-03 0.836 -2 -3.2481182945E+00 6.546E-03 0.824 -3 -3.2481184727E+00 4.005E-04 0.828 -4 -3.2481185015E+00 1.461E-04 0.773 -5 -3.2481185034E+00 6.594E-05 0.805 -6 -3.2481185042E+00 4.479E-05 0.830 -7 -3.2481185052E+00 9.438E-06 0.793 -8 -3.2481185053E+00 5.294E-06 0.712 -9 -3.2481185047E+00 2.353E-06 0.793 -10 -3.2481185046E+00 9.283E-07 0.777 -11 -3.2481185040E+00 4.615E-07 0.774 +1 -3.2481176926E+00 7.398E-03 0.656 +2 -3.2481182943E+00 5.268E-03 0.647 +3 -3.2481184721E+00 3.223E-04 0.625 +4 -3.2481185010E+00 1.176E-04 0.653 +5 -3.2481185029E+00 5.310E-05 0.629 +6 -3.2481185037E+00 3.602E-05 0.626 +7 -3.2481185047E+00 7.628E-06 0.570 +8 -3.2481185047E+00 4.265E-06 0.601 +9 -3.2481185042E+00 1.903E-06 0.542 +10 -3.2481185041E+00 7.486E-07 0.564 +11 -3.2481185035E+00 3.714E-07 0.549 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2481185040E+00 (Ha/atom) -Total free energy : -1.1693226615E+02 (Ha) -Band structure energy : -4.5691202412E+00 (Ha) -Exchange correlation energy : -4.6907603363E+01 (Ha) +Free energy per atom : -3.2481185035E+00 (Ha/atom) +Total free energy : -1.1693226613E+02 (Ha) +Band structure energy : -4.5691200252E+00 (Ha) +Exchange correlation energy : -4.6907603440E+01 (Ha) Self and correction energy : -1.8563777306E+02 (Ha) --Entropy*kb*T : -3.2393693367E-02 (Ha) -Fermi level : 1.2262357139E-01 (Ha) -RMS force : 1.7000358365E-02 (Ha/Bohr) -Maximum force : 3.4311455293E-02 (Ha/Bohr) -Time for force calculation : 0.299 (sec) -Pressure : 1.0780012123E+01 (GPa) -Maximum stress : 1.3057249239E+01 (GPa) -Time for stress calculation : 1.747 (sec) -MD step time : 11.036 (sec) +-Entropy*kb*T : -3.2393693292E-02 (Ha) +Fermi level : 1.2262357403E-01 (Ha) +RMS force : 1.7000359352E-02 (Ha/Bohr) +Maximum force : 3.4311458641E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.0780013015E+01 (GPa) +Maximum stress : 1.3057250180E+01 (GPa) +Time for stress calculation : 0.152 (sec) +MD step time : 7.068 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.2131759502572 31.2131759502572 20.8087839668381 +LATVEC_SCALE: 31.2131760687619 31.2131760687619 20.8087840458413 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -483,39 +484,39 @@ Mesh spacing in z direction : 0.300286 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480894465E+00 7.741E-03 0.805 -2 -3.2480899451E+00 5.520E-03 0.820 -3 -3.2480900761E+00 3.794E-04 0.820 -4 -3.2480901038E+00 1.339E-04 0.800 -5 -3.2480901057E+00 6.142E-05 0.807 -6 -3.2480901058E+00 4.538E-05 0.800 -7 -3.2480901076E+00 9.489E-06 0.811 -8 -3.2480901071E+00 6.424E-06 0.729 -9 -3.2480901057E+00 2.872E-06 0.761 -10 -3.2480901070E+00 1.667E-06 0.762 -11 -3.2480901062E+00 4.421E-07 0.761 +1 -3.2480894474E+00 6.230E-03 0.656 +2 -3.2480899460E+00 4.442E-03 0.644 +3 -3.2480900766E+00 3.054E-04 0.619 +4 -3.2480901044E+00 1.078E-04 0.634 +5 -3.2480901063E+00 4.938E-05 0.631 +6 -3.2480901064E+00 3.654E-05 0.632 +7 -3.2480901082E+00 7.647E-06 0.560 +8 -3.2480901077E+00 5.178E-06 0.542 +9 -3.2480901063E+00 2.321E-06 0.543 +10 -3.2480901076E+00 1.346E-06 0.590 +11 -3.2480901067E+00 3.589E-07 0.522 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480901062E+00 (Ha/atom) -Total free energy : -1.1693124382E+02 (Ha) -Band structure energy : -4.5712451577E+00 (Ha) -Exchange correlation energy : -4.6907252741E+01 (Ha) +Free energy per atom : -3.2480901067E+00 (Ha/atom) +Total free energy : -1.1693124384E+02 (Ha) +Band structure energy : -4.5712453939E+00 (Ha) +Exchange correlation energy : -4.6907252647E+01 (Ha) Self and correction energy : -1.8563777183E+02 (Ha) --Entropy*kb*T : -3.2396612891E-02 (Ha) -Fermi level : 1.2261639250E-01 (Ha) -RMS force : 1.7191683361E-02 (Ha/Bohr) -Maximum force : 3.6767740310E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.0784174275E+01 (GPa) -Maximum stress : 1.3053172901E+01 (GPa) -Time for stress calculation : 0.199 (sec) -MD step time : 10.037 (sec) +-Entropy*kb*T : -3.2396612771E-02 (Ha) +Fermi level : 1.2261638955E-01 (Ha) +RMS force : 1.7191683060E-02 (Ha/Bohr) +Maximum force : 3.6767738887E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.0784173185E+01 (GPa) +Maximum stress : 1.3053171758E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 6.985 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1929260665237 31.1929260665237 20.7952840443491 +LATVEC_SCALE: 31.1929263842651 31.1929263842651 20.7952842561767 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -527,39 +528,39 @@ Mesh spacing in z direction : 0.300092 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479518876E+00 6.684E-03 0.838 -2 -3.2479524366E+00 4.738E-03 0.822 -3 -3.2479525245E+00 4.084E-04 0.761 -4 -3.2479525461E+00 9.005E-05 0.808 -5 -3.2479525477E+00 5.303E-05 0.801 -6 -3.2479525479E+00 1.406E-05 0.800 -7 -3.2479525474E+00 6.729E-06 0.782 -8 -3.2479525487E+00 4.730E-06 0.793 -9 -3.2479525475E+00 1.401E-06 0.756 -10 -3.2479525471E+00 7.248E-07 0.727 -11 -3.2479525484E+00 3.049E-07 0.747 +1 -3.2479518894E+00 5.379E-03 0.581 +2 -3.2479524382E+00 3.813E-03 0.666 +3 -3.2479525261E+00 3.285E-04 0.582 +4 -3.2479525477E+00 7.247E-05 0.603 +5 -3.2479525493E+00 4.268E-05 0.607 +6 -3.2479525495E+00 1.130E-05 0.624 +7 -3.2479525490E+00 5.413E-06 0.611 +8 -3.2479525502E+00 3.805E-06 0.546 +9 -3.2479525491E+00 1.131E-06 0.605 +10 -3.2479525487E+00 5.842E-07 0.593 +11 -3.2479525500E+00 2.456E-07 0.584 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2479525484E+00 (Ha/atom) -Total free energy : -1.1692629174E+02 (Ha) -Band structure energy : -4.5273992325E+00 (Ha) -Exchange correlation energy : -4.6924322040E+01 (Ha) +Free energy per atom : -3.2479525500E+00 (Ha/atom) +Total free energy : -1.1692629180E+02 (Ha) +Band structure energy : -4.5273999184E+00 (Ha) +Exchange correlation energy : -4.6924321778E+01 (Ha) Self and correction energy : -1.8563775672E+02 (Ha) --Entropy*kb*T : -3.2401007372E-02 (Ha) -Fermi level : 1.2316265624E-01 (Ha) -RMS force : 1.7514248167E-02 (Ha/Bohr) -Maximum force : 3.9455453859E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.0993715844E+01 (GPa) -Maximum stress : 1.3264171872E+01 (GPa) -Time for stress calculation : 0.199 (sec) -MD step time : 9.158 (sec) +-Entropy*kb*T : -3.2401007306E-02 (Ha) +Fermi level : 1.2316264800E-01 (Ha) +RMS force : 1.7514246736E-02 (Ha/Bohr) +Maximum force : 3.9455450094E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.0993712766E+01 (GPa) +Maximum stress : 1.3264168630E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 7.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 110.459 sec +Total walltime : 83.535 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd index cd02bdbf..07d725d2 100644 --- a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd +++ b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refaimd @@ -15,19 +15,21 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 17.83 +:MDTM: 13.31 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -36,6 +38,7 @@ :FEN: -3.2468873896E+00 :UEN: -3.2459852691E+00 :TSEN: -9.0212050948E-04 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,68 +114,82 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1921299608E-02 -8.3098203645E-03 -1.2321697009E-02 - -1.1917987457E-02 -8.3035987751E-03 -1.2335230915E-02 - -1.2016992029E-02 -8.3961651398E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927787E-03 -1.2290113304E-02 - -1.2049684192E-02 -8.2427516122E-03 -1.2303624446E-02 + -1.1921299608E-02 -8.3098203648E-03 -1.2321697009E-02 + -1.1917987457E-02 -8.3035987753E-03 -1.2335230915E-02 + -1.2016992029E-02 -8.3961651402E-03 -1.2247763960E-02 + -1.2052700380E-02 -8.2487927786E-03 -1.2290113304E-02 + -1.2049684192E-02 -8.2427516123E-03 -1.2303624446E-02 -1.2148354660E-02 -8.3354156414E-03 -1.2216048343E-02 - -1.1204943502E-02 -9.1321596885E-03 -1.3239466414E-02 - -1.1201934354E-02 -9.1262549905E-03 -1.3253058465E-02 - -1.1300386095E-02 -9.2184909329E-03 -1.3165057447E-02 - -5.2069840986E-03 -1.3354408960E-02 -5.5569114349E-03 - -5.2037036000E-03 -1.3349174245E-02 -5.5712551314E-03 - -5.3028703879E-03 -1.3440215761E-02 -5.4824553930E-03 - -5.3438437661E-03 -1.3300185074E-02 -5.5219141480E-03 - -5.3400532125E-03 -1.3294491823E-02 -5.5357949382E-03 - -5.4392791982E-03 -1.3385797608E-02 -5.4470422053E-03 - -4.4856459244E-03 -1.4168366834E-02 -6.4754241124E-03 - -4.4823406877E-03 -1.4163142435E-02 -6.4892629570E-03 - -4.5817094147E-03 -1.4254089069E-02 -6.4008728282E-03 - 5.7059549249E-03 1.3234408417E-02 6.0507865921E-03 - 5.7955403410E-03 1.3317019729E-02 5.9773024928E-03 - 5.7080349216E-03 1.3235530655E-02 6.0568694923E-03 - 5.0002947305E-03 1.4020078281E-02 6.9091424551E-03 - 5.0900145458E-03 1.4102686967E-02 6.8357378944E-03 - 5.0024854409E-03 1.4021121240E-02 6.9152447439E-03 - 5.7645081755E-03 1.3240713303E-02 6.0691265595E-03 - 5.8542417857E-03 1.3323475098E-02 5.9956185911E-03 - 5.7665217431E-03 1.3241581802E-02 6.0751879902E-03 - 1.1462995112E-02 8.4080105029E-03 1.1838341016E-02 - 1.1552766206E-02 8.4913707894E-03 1.1765899096E-02 - 1.1465205731E-02 8.4082655318E-03 1.1843967181E-02 - 1.0767110745E-02 9.1986980033E-03 1.2695062432E-02 - 1.0856686506E-02 9.2816924083E-03 1.2622354758E-02 - 1.0769006030E-02 9.1987156428E-03 1.2700423724E-02 - 1.1516023315E-02 8.4055311773E-03 1.1856319462E-02 - 1.1605335221E-02 8.4886899870E-03 1.1783751634E-02 - 1.1517987093E-02 8.4057321956E-03 1.1861857339E-02 + -1.1204943502E-02 -9.1321596889E-03 -1.3239466414E-02 + -1.1201934353E-02 -9.1262549904E-03 -1.3253058465E-02 + -1.1300386095E-02 -9.2184909331E-03 -1.3165057447E-02 + -5.2069840991E-03 -1.3354408960E-02 -5.5569114352E-03 + -5.2037035998E-03 -1.3349174244E-02 -5.5712551316E-03 + -5.3028703875E-03 -1.3440215760E-02 -5.4824553929E-03 + -5.3438437665E-03 -1.3300185074E-02 -5.5219141477E-03 + -5.3400532127E-03 -1.3294491822E-02 -5.5357949380E-03 + -5.4392791986E-03 -1.3385797608E-02 -5.4470422052E-03 + -4.4856459245E-03 -1.4168366834E-02 -6.4754241124E-03 + -4.4823406880E-03 -1.4163142435E-02 -6.4892629574E-03 + -4.5817094145E-03 -1.4254089069E-02 -6.4008728281E-03 + 5.7059549250E-03 1.3234408417E-02 6.0507865918E-03 + 5.7955403412E-03 1.3317019728E-02 5.9773024925E-03 + 5.7080349218E-03 1.3235530655E-02 6.0568694923E-03 + 5.0002947305E-03 1.4020078281E-02 6.9091424552E-03 + 5.0900145459E-03 1.4102686968E-02 6.8357378945E-03 + 5.0024854409E-03 1.4021121241E-02 6.9152447440E-03 + 5.7645081757E-03 1.3240713303E-02 6.0691265596E-03 + 5.8542417858E-03 1.3323475098E-02 5.9956185909E-03 + 5.7665217431E-03 1.3241581802E-02 6.0751879899E-03 + 1.1462995112E-02 8.4080105032E-03 1.1838341016E-02 + 1.1552766205E-02 8.4913707890E-03 1.1765899096E-02 + 1.1465205730E-02 8.4082655317E-03 1.1843967181E-02 + 1.0767110745E-02 9.1986980031E-03 1.2695062432E-02 + 1.0856686505E-02 9.2816924088E-03 1.2622354758E-02 + 1.0769006030E-02 9.1987156432E-03 1.2700423724E-02 + 1.1516023315E-02 8.4055311774E-03 1.1856319461E-02 + 1.1605335221E-02 8.4886899872E-03 1.1783751633E-02 + 1.1517987093E-02 8.4057321953E-03 1.1861857339E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5697144436E+01 -5.1705833147E+00 -3.8937094045E+00 - -5.1705833147E+00 -8.7293250244E+00 -4.6784556010E+00 + -1.5697144435E+01 -5.1705833147E+00 -3.8937094045E+00 + -5.1705833147E+00 -8.7293250242E+00 -4.6784556010E+00 -3.8937094045E+00 -4.6784556010E+00 -1.5375904010E+01 :PRESIO: 6.5932011013E-01 :PRES: 1.3267457823E+01 :PRESIG: 6.7815782756E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 1.0000000000E+03 0.0000000000E+00 +:TENST: -3.2422691228E+00 0.0000000000E+00 +:KENST: 4.6182668634E-03 0.0000000000E+00 +:FENST: -3.2468873896E+00 0.0000000000E+00 +:UENST: -3.2459852691E+00 0.0000000000E+00 +:TSENST: -9.0212050948E-04 0.0000000000E+00 +:AVGV: + 4.6280540758E-04 + 3.3360644701E-04 +:MAXV: + 6.9176537131E-04 + 6.5417578524E-04 :MIND: - 7.2243685620E+00 - 7.2243685620E+00 - 4.2720873613E+00 +Si - Si: 7.2243685620E+00 +Al - Al: 7.2243685620E+00 +Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 11.03 +:MDTM: 8.32 :TEL: 1000 -:TIO: 999.871666612978 +:TIO: 999.871666613016 :TEN: -3.2423257123E+00 :KEN: 4.6176741855E-03 :KENIG: 4.7496077337E-03 :FEN: -3.2469433864E+00 :UEN: -3.2460422117E+00 :TSEN: -9.0117471432E-04 +:NPT_NH_HAMIL: -3.1862279876E+00 :R: 1.0835664573E-01 1.1674649000E-01 1.2891315731E-01 5.2701766552E+00 5.2683862582E+00 1.2980762440E-01 @@ -211,7 +228,7 @@ 1.2854967672E+01 1.8075092792E+01 1.8020722419E+01 1.8013231696E+01 2.3234055479E+01 1.8021073180E+01 :V: - -2.5277017962E-06 5.0473387076E-04 3.0407307145E-04 + -2.5277017961E-06 5.0473387076E-04 3.0407307145E-04 2.8012307921E-05 -8.0237566305E-05 3.5815378722E-04 4.4775802113E-04 -2.8578214193E-04 -2.1319041675E-04 -2.2674301375E-04 -6.5636111176E-05 -3.1096936890E-04 @@ -220,13 +237,13 @@ -5.4858048709E-04 -3.8213857678E-04 1.8391191237E-04 3.0989685458E-05 1.1920604611E-04 2.7201561784E-04 3.1612512442E-04 -2.9989926474E-04 1.0146558076E-04 - -3.0758415051E-04 9.0101779495E-06 -4.2702946796E-04 + -3.0758415051E-04 9.0101779494E-06 -4.2702946796E-04 1.6037263296E-05 4.1215440908E-05 -2.1209306762E-04 6.9899227490E-05 -3.0115204142E-04 3.0209965960E-04 3.8279731851E-04 -4.5537581229E-06 2.6449597436E-04 5.4657605008E-04 2.6952141601E-04 -3.4260236064E-05 -4.8014526819E-04 4.2338547569E-04 -2.0556715111E-04 - 4.4612684510E-05 -5.5252768020E-04 -4.0163862609E-05 + 4.4612684509E-05 -5.5252768020E-04 -4.0163862609E-05 -2.1995486670E-04 4.4072507597E-04 -1.8538948349E-05 -9.5852426802E-05 3.4399852926E-05 -2.9684082892E-04 1.2292267488E-04 1.1617327620E-04 1.4107474717E-04 @@ -241,75 +258,89 @@ 2.0168028914E-05 -2.2326851230E-04 3.1898783470E-04 2.7767890097E-04 -1.3253066242E-04 6.9210703645E-05 -1.8841515357E-04 1.5650522628E-04 1.9947072734E-04 - -6.8950352339E-05 -2.1087727924E-05 9.8576379466E-05 + -6.8950352339E-05 -2.1087727924E-05 9.8576379467E-05 -8.8161862170E-05 -3.8960241490E-04 -5.1439051834E-04 1.3921285192E-04 2.9546959462E-04 3.7205208230E-04 2.2432904596E-04 -5.9010652822E-06 1.0916610544E-04 1.5263355509E-04 2.4416644611E-04 4.6563488384E-05 -1.2545366846E-04 8.3213332645E-06 6.7770963346E-05 :F: - -1.2000506921E-02 -8.6287704621E-03 -1.2722096992E-02 - -1.1999021535E-02 -8.4270659853E-03 -1.2634932561E-02 - -1.2662176806E-02 -8.6875198706E-03 -1.2402046113E-02 - -1.1762654942E-02 -8.1290191800E-03 -1.1756563909E-02 - -1.2635110605E-02 -8.5838685856E-03 -1.2417661629E-02 - -1.2007258960E-02 -9.3245525880E-03 -1.2779700102E-02 - -9.4326125706E-03 -8.1052727517E-03 -1.2818299015E-02 - -1.1626684255E-02 -9.6432155918E-03 -1.4267965252E-02 - -1.2323601622E-02 -9.3672234963E-03 -1.3202395684E-02 - -4.2719996943E-03 -1.2964262273E-02 -4.5340150342E-03 - -5.3547645693E-03 -1.3219243052E-02 -5.0266969848E-03 - -5.3684099048E-03 -1.2950487601E-02 -5.7218454479E-03 - -6.2505818477E-03 -1.3343113627E-02 -6.3650966943E-03 - -6.9277363966E-03 -1.4632372307E-02 -6.3354953342E-03 - -4.4318321715E-03 -1.2733957429E-02 -4.5194320292E-03 - -4.1560252681E-03 -1.3241091953E-02 -5.9243517092E-03 - -3.8276434765E-03 -1.4270143118E-02 -6.6901931158E-03 - -4.3410764406E-03 -1.3982689043E-02 -5.6408118214E-03 - 5.6576341440E-03 1.3469135499E-02 5.9683998777E-03 - 6.1221452606E-03 1.3886250619E-02 6.1313185127E-03 - 5.8278353848E-03 1.3643285853E-02 7.0736056813E-03 - 5.4957667893E-03 1.3966886421E-02 7.1107573342E-03 - 5.3149806913E-03 1.4351616725E-02 7.2345737887E-03 - 5.2585062219E-03 1.4226937054E-02 6.7531778248E-03 - 4.8207476985E-03 1.2371584851E-02 5.6031291050E-03 - 6.6004575420E-03 1.4139797933E-02 6.2176416156E-03 - 5.2633573534E-03 1.3078657567E-02 6.5607550255E-03 - 1.0996633080E-02 8.1062137213E-03 1.0823356527E-02 - 1.1050537743E-02 8.0583925552E-03 1.1693693732E-02 - 1.1574361656E-02 8.3294121107E-03 1.2012136167E-02 - 1.1529728981E-02 9.9543149828E-03 1.2174643585E-02 + -1.2000506921E-02 -8.6287704609E-03 -1.2722096993E-02 + -1.1999021535E-02 -8.4270659865E-03 -1.2634932559E-02 + -1.2662176807E-02 -8.6875198692E-03 -1.2402046113E-02 + -1.1762654940E-02 -8.1290191806E-03 -1.1756563910E-02 + -1.2635110605E-02 -8.5838685859E-03 -1.2417661629E-02 + -1.2007258960E-02 -9.3245525885E-03 -1.2779700102E-02 + -9.4326125695E-03 -8.1052727499E-03 -1.2818299016E-02 + -1.1626684256E-02 -9.6432155927E-03 -1.4267965252E-02 + -1.2323601622E-02 -9.3672234969E-03 -1.3202395684E-02 + -4.2719996939E-03 -1.2964262272E-02 -4.5340150339E-03 + -5.3547645704E-03 -1.3219243053E-02 -5.0266969847E-03 + -5.3684099051E-03 -1.2950487599E-02 -5.7218454484E-03 + -6.2505818472E-03 -1.3343113628E-02 -6.3650966954E-03 + -6.9277363969E-03 -1.4632372307E-02 -6.3354953343E-03 + -4.4318321710E-03 -1.2733957430E-02 -4.5194320293E-03 + -4.1560252675E-03 -1.3241091951E-02 -5.9243517091E-03 + -3.8276434766E-03 -1.4270143118E-02 -6.6901931146E-03 + -4.3410764409E-03 -1.3982689044E-02 -5.6408118214E-03 + 5.6576341436E-03 1.3469135499E-02 5.9683998774E-03 + 6.1221452606E-03 1.3886250618E-02 6.1313185132E-03 + 5.8278353851E-03 1.3643285855E-02 7.0736056805E-03 + 5.4957667899E-03 1.3966886420E-02 7.1107573341E-03 + 5.3149806908E-03 1.4351616725E-02 7.2345737893E-03 + 5.2585062230E-03 1.4226937053E-02 6.7531778240E-03 + 4.8207476981E-03 1.2371584852E-02 5.6031291044E-03 + 6.6004575409E-03 1.4139797931E-02 6.2176416167E-03 + 5.2633573544E-03 1.3078657567E-02 6.5607550257E-03 + 1.0996633080E-02 8.1062137210E-03 1.0823356527E-02 + 1.1050537742E-02 8.0583925544E-03 1.1693693732E-02 + 1.1574361656E-02 8.3294121124E-03 1.2012136167E-02 + 1.1529728981E-02 9.9543149822E-03 1.2174643584E-02 1.1799536656E-02 1.0553906217E-02 1.4343504948E-02 - 1.0155573329E-02 8.2863275514E-03 1.1428127517E-02 - 1.0864273886E-02 7.9688648324E-03 1.1080549871E-02 - 1.1643918700E-02 8.0098023114E-03 1.1615935556E-02 - 1.1403702869E-02 7.8324821103E-03 1.1934292761E-02 + 1.0155573329E-02 8.2863275510E-03 1.1428127517E-02 + 1.0864273887E-02 7.9688648336E-03 1.1080549871E-02 + 1.1643918700E-02 8.0098023103E-03 1.1615935556E-02 + 1.1403702868E-02 7.8324821102E-03 1.1934292761E-02 :LATVEC_SCALE: 3.0970986459E+01 3.0970986459E+01 2.0647324306E+01 :STRIO: -6.8080594664E-01 4.4972322823E-02 -9.3960148656E-02 4.4972322823E-02 -6.7758831428E-01 -1.3195221550E-01 -9.3960148656E-02 -1.3195221550E-01 -6.1603462760E-01 :STRESS: - -1.5581590608E+01 -5.1536955000E+00 -3.9194271654E+00 - -5.1536955000E+00 -8.6208917882E+00 -4.6719993487E+00 + -1.5581590608E+01 -5.1536955001E+00 -3.9194271654E+00 + -5.1536955001E+00 -8.6208917881E+00 -4.6719993487E+00 -3.9194271654E+00 -4.6719993487E+00 -1.5265938469E+01 :PRESIO: 6.5814296284E-01 -:PRES: 1.3156140289E+01 +:PRES: 1.3156140288E+01 :PRESIG: 6.7734944909E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9993583331E+02 6.4166695118E-02 +:TENST: -3.2422974175E+00 2.8294758691E-05 +:KENST: 4.6179705245E-03 2.9633890612E-07 +:FENST: -3.2469153880E+00 2.7998421425E-05 +:UENST: -3.2460137404E+00 2.8471311432E-05 +:TSENST: -9.0164761190E-04 4.7289757888E-07 +:AVGV: + 4.6251136870E-04 + 3.3379490573E-04 +:MAXV: + 6.9339313105E-04 + 6.5127579488E-04 :MIND: - 7.2148205126E+00 - 7.2186855162E+00 - 4.2566573594E+00 +Si - Si: 7.2148205126E+00 +Al - Al: 7.2186855162E+00 +Si - Al: 4.2566573594E+00 :MDSTEP: 3 -:MDTM: 11.12 +:MDTM: 8.34 :TEL: 1000 -:TIO: 997.232920456149 +:TIO: 997.232920456326 :TEN: -3.2425043269E+00 :KEN: 4.6054877516E-03 :KENIG: 4.7370731159E-03 :FEN: -3.2471098146E+00 :UEN: -3.2462093419E+00 :TSEN: -9.0047265843E-04 +:NPT_NH_HAMIL: -3.1862283636E+00 :R: 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-1.3026779524E+01 -:PRESIO: 6.2620162171E-01 -:PRES: 1.0986048410E+01 -:PRESIG: 6.4654871445E-01 + -1.3255400475E+01 -4.6807003222E+00 -3.7834093247E+00 + -4.6807003222E+00 -6.6759626133E+00 -4.3210273441E+00 + -3.7834093247E+00 -4.3210273441E+00 -1.3026778122E+01 +:PRESIO: 6.2620149446E-01 +:PRES: 1.0986047070E+01 +:PRESIG: 6.4654858282E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.8635510978E+02 1.0098494629E+01 +:TENST: -3.2430374595E+00 5.0439847710E-04 +:KENST: 4.5552511190E-03 4.6637543113E-05 +:FENST: -3.2475927107E+00 4.5841787567E-04 +:UENST: -3.2466925455E+00 4.5912497593E-04 +:TSENST: -9.0016513523E-04 8.1282415805E-07 +:AVGV: + 4.5354116577E-04 + 3.3470527980E-04 +:MAXV: + 7.0334542323E-04 + 5.8536435535E-04 :MIND: - 7.1657844503E+00 - 7.2077130050E+00 - 4.1609094614E+00 +Si - Si: 7.1657844855E+00 +Al - Al: 7.2077130385E+00 +Si - Al: 4.1609094832E+00 diff --git a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout index 817e4935..e3478c9a 100644 --- a/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout +++ b/tests/Al18Si18_NPTNH/standard/Al18Si18_NPTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:50 2023 * +* Start time: Tue Sep 5 11:58:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -56,6 +56,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -76,6 +77,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -106,32 +108,32 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 646.08 MB -Estimated memory per processor : 13.46 MB +Estimated total memory usage : 767.13 MB +Estimated memory per processor : 15.98 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 9.872E-02 2.754 -2 -3.2406418470E+00 3.992E-02 0.805 -3 -3.2446856712E+00 4.645E-02 0.793 -4 -3.2459046025E+00 4.127E-02 0.790 -5 -3.2465620714E+00 1.925E-02 0.795 -6 -3.2467316955E+00 2.319E-02 0.794 -7 -3.2468593143E+00 8.387E-03 0.794 -8 -3.2468780792E+00 4.768E-03 0.784 -9 -3.2468856999E+00 1.695E-03 0.782 -10 -3.2468866189E+00 1.542E-03 0.780 -11 -3.2468872352E+00 6.115E-04 0.765 -12 -3.2468873601E+00 1.742E-04 0.752 -13 -3.2468873818E+00 7.595E-05 0.749 -14 -3.2468873876E+00 3.609E-05 0.737 -15 -3.2468873887E+00 2.062E-05 0.724 -16 -3.2468873896E+00 8.002E-06 0.724 -17 -3.2468873894E+00 3.010E-06 0.709 -18 -3.2468873895E+00 1.583E-06 0.700 -19 -3.2468873896E+00 6.447E-07 0.694 -20 -3.2468873896E+00 4.271E-07 0.694 +1 -3.2223761380E+00 8.035E-02 2.026 +2 -3.2406418470E+00 3.204E-02 0.611 +3 -3.2446856712E+00 3.729E-02 0.615 +4 -3.2459046025E+00 3.314E-02 0.599 +5 -3.2465620714E+00 1.546E-02 0.600 +6 -3.2467316955E+00 1.864E-02 0.632 +7 -3.2468593143E+00 6.747E-03 0.600 +8 -3.2468780792E+00 3.830E-03 0.596 +9 -3.2468856999E+00 1.363E-03 0.598 +10 -3.2468866189E+00 1.239E-03 0.586 +11 -3.2468872352E+00 4.916E-04 0.599 +12 -3.2468873601E+00 1.401E-04 0.566 +13 -3.2468873818E+00 6.101E-05 0.552 +14 -3.2468873876E+00 2.899E-05 0.551 +15 -3.2468873887E+00 1.657E-05 0.544 +16 -3.2468873896E+00 6.431E-06 0.540 +17 -3.2468873894E+00 2.420E-06 0.531 +18 -3.2468873895E+00 1.273E-06 0.521 +19 -3.2468873896E+00 5.179E-07 0.515 +20 -3.2468873896E+00 3.431E-07 0.504 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -139,21 +141,21 @@ Total number of SCF: 20 Free energy per atom : -3.2468873896E+00 (Ha/atom) Total free energy : -1.1688794603E+02 (Ha) Band structure energy : -4.0134611980E+00 (Ha) -Exchange correlation energy : -4.7115100450E+01 (Ha) +Exchange correlation energy : -4.7115100449E+01 (Ha) Self and correction energy : -1.8563824223E+02 (Ha) -Entropy*kb*T : -3.2476338341E-02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3267457823E+01 (GPa) -Maximum stress : 1.5697144436E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 17.835 (sec) +Maximum stress : 1.5697144435E+01 (GPa) +Time for stress calculation : 0.158 (sec) +MD step time : 13.313 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9709864593542 30.9709864593542 20.6473243062362 +LATVEC_SCALE: 30.9709864593519 30.9709864593519 20.6473243062346 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -163,20 +165,20 @@ Mesh spacing : 0.347616 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466169122E+00 4.117E-02 0.824 -2 -3.2469075607E+00 1.210E-02 0.826 -3 -3.2469335401E+00 6.017E-03 0.787 -4 -3.2469425157E+00 1.525E-03 0.780 -5 -3.2469432664E+00 4.742E-04 0.772 -6 -3.2469433592E+00 2.865E-04 0.744 -7 -3.2469433801E+00 1.144E-04 0.750 -8 -3.2469433849E+00 4.727E-05 0.739 -9 -3.2469433861E+00 1.929E-05 0.741 -10 -3.2469433857E+00 1.013E-05 0.726 -11 -3.2469433860E+00 3.873E-06 0.716 -12 -3.2469433856E+00 1.678E-06 0.710 -13 -3.2469433858E+00 1.089E-06 0.690 -14 -3.2469433864E+00 4.059E-07 0.696 +1 -3.2466169122E+00 3.308E-02 0.622 +2 -3.2469075607E+00 9.723E-03 0.604 +3 -3.2469335401E+00 4.834E-03 0.625 +4 -3.2469425157E+00 1.225E-03 0.587 +5 -3.2469432664E+00 3.810E-04 0.579 +6 -3.2469433592E+00 2.302E-04 0.564 +7 -3.2469433801E+00 9.190E-05 0.563 +8 -3.2469433849E+00 3.798E-05 0.578 +9 -3.2469433861E+00 1.549E-05 0.547 +10 -3.2469433857E+00 8.139E-06 0.543 +11 -3.2469433860E+00 3.112E-06 0.538 +12 -3.2469433856E+00 1.348E-06 0.528 +13 -3.2469433858E+00 8.745E-07 0.514 +14 -3.2469433864E+00 3.262E-07 0.520 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -189,16 +191,16 @@ Self and correction energy : -1.8563825047E+02 (Ha) -Entropy*kb*T : -3.2442289716E-02 (Ha) Fermi level : 1.2893966688E-01 (Ha) RMS force : 1.7409774005E-02 (Ha/Bohr) -Maximum force : 2.1362353239E-02 (Ha/Bohr) -Time for force calculation : 0.087 (sec) -Pressure : 1.3156140289E+01 (GPa) +Maximum force : 2.1362353240E-02 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : 1.3156140288E+01 (GPa) Maximum stress : 1.5581590608E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 11.134 (sec) +Time for stress calculation : 0.163 (sec) +MD step time : 8.326 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.002089748905 31.002089748905 20.6680598326033 +LATVEC_SCALE: 31.0020897488962 31.0020897488962 20.6680598325975 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -208,20 +210,20 @@ Mesh spacing : 0.347965 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467840943E+00 4.111E-02 0.828 -2 -3.2470737293E+00 1.216E-02 0.797 -3 -3.2470999303E+00 6.013E-03 0.793 -4 -3.2471089208E+00 1.542E-03 0.788 -5 -3.2471096897E+00 4.824E-04 0.801 -6 -3.2471097864E+00 2.893E-04 0.751 -7 -3.2471098077E+00 1.131E-04 0.752 -8 -3.2471098123E+00 4.735E-05 0.747 -9 -3.2471098141E+00 1.974E-05 0.738 -10 -3.2471098132E+00 1.006E-05 0.731 -11 -3.2471098138E+00 3.999E-06 0.719 -12 -3.2471098130E+00 1.781E-06 0.718 -13 -3.2471098140E+00 1.145E-06 0.701 -14 -3.2471098146E+00 4.184E-07 0.728 +1 -3.2467840943E+00 3.304E-02 0.621 +2 -3.2470737293E+00 9.770E-03 0.600 +3 -3.2470999303E+00 4.832E-03 0.596 +4 -3.2471089208E+00 1.239E-03 0.585 +5 -3.2471096897E+00 3.877E-04 0.579 +6 -3.2471097864E+00 2.325E-04 0.591 +7 -3.2471098077E+00 9.094E-05 0.559 +8 -3.2471098123E+00 3.809E-05 0.554 +9 -3.2471098141E+00 1.587E-05 0.550 +10 -3.2471098132E+00 8.085E-06 0.555 +11 -3.2471098138E+00 3.214E-06 0.568 +12 -3.2471098130E+00 1.431E-06 0.534 +13 -3.2471098140E+00 9.204E-07 0.512 +14 -3.2471098146E+00 3.368E-07 0.522 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -231,19 +233,19 @@ Total free energy : -1.1689595333E+02 (Ha) Band structure energy : -4.1072222812E+00 (Ha) Exchange correlation energy : -4.7080173430E+01 (Ha) Self and correction energy : -1.8563827422E+02 (Ha) --Entropy*kb*T : -3.2417015704E-02 (Ha) +-Entropy*kb*T : -3.2417015703E-02 (Ha) Fermi level : 1.2811222272E-01 (Ha) RMS force : 1.7339445289E-02 (Ha/Bohr) -Maximum force : 2.3575855644E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) +Maximum force : 2.3575855642E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) Pressure : 1.2838092710E+01 (GPa) Maximum stress : 1.5246674813E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 11.119 (sec) +Time for stress calculation : 0.163 (sec) +MD step time : 8.338 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.0479720129979 31.0479720129979 20.6986480086653 +LATVEC_SCALE: 31.047972012987 31.047972012987 20.698648008658 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -253,39 +255,39 @@ Mesh spacing : 0.34848 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473495674E+00 3.517E-03 0.772 -2 -3.2473501186E+00 2.461E-03 0.752 -3 -3.2473501759E+00 5.439E-04 0.748 -4 -3.2473501908E+00 8.232E-05 0.739 -5 -3.2473501923E+00 4.940E-05 0.759 -6 -3.2473501929E+00 2.655E-05 0.731 -7 -3.2473501934E+00 6.815E-06 0.731 -8 -3.2473501928E+00 4.067E-06 0.712 -9 -3.2473501932E+00 1.459E-06 0.706 -10 -3.2473501930E+00 6.807E-07 0.695 -11 -3.2473501939E+00 4.131E-07 0.673 +1 -3.2473495674E+00 2.828E-03 0.584 +2 -3.2473501186E+00 1.978E-03 0.561 +3 -3.2473501759E+00 4.373E-04 0.560 +4 -3.2473501908E+00 6.618E-05 0.550 +5 -3.2473501923E+00 3.971E-05 0.544 +6 -3.2473501929E+00 2.134E-05 0.551 +7 -3.2473501934E+00 5.495E-06 0.561 +8 -3.2473501928E+00 3.274E-06 0.525 +9 -3.2473501932E+00 1.173E-06 0.521 +10 -3.2473501930E+00 5.499E-07 0.536 +11 -3.2473501939E+00 3.323E-07 0.497 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2473501939E+00 (Ha/atom) Total free energy : -1.1690460698E+02 (Ha) -Band structure energy : -4.2089292390E+00 (Ha) +Band structure energy : -4.2089292389E+00 (Ha) Exchange correlation energy : -4.7042086661E+01 (Ha) Self and correction energy : -1.8563830884E+02 (Ha) -Entropy*kb*T : -3.2399724379E-02 (Ha) Fermi level : 1.2689769342E-01 (Ha) RMS force : 1.7210065387E-02 (Ha/Bohr) Maximum force : 2.5697552510E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) +Time for force calculation : 0.075 (sec) Pressure : 1.2374278160E+01 (GPa) -Maximum stress : 1.4756595547E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 8.530 (sec) +Maximum stress : 1.4756595546E+01 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 6.414 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1007541698359 31.1007541698359 20.733836113224 +LATVEC_SCALE: 31.1007541698208 31.1007541698208 20.7338361132139 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -295,18 +297,18 @@ Mesh spacing : 0.349072 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476141247E+00 6.488E-03 0.773 -2 -3.2476149180E+00 4.568E-03 0.760 -3 -3.2476150540E+00 7.494E-04 0.759 -4 -3.2476150870E+00 1.512E-04 0.744 -5 -3.2476150907E+00 7.070E-05 0.732 -6 -3.2476150915E+00 4.162E-05 0.730 -7 -3.2476150914E+00 1.051E-05 0.738 -8 -3.2476150914E+00 4.968E-06 0.717 -9 -3.2476150921E+00 2.614E-06 0.725 -10 -3.2476150919E+00 1.078E-06 0.692 -11 -3.2476150912E+00 6.730E-07 0.685 -12 -3.2476150914E+00 1.953E-07 0.693 +1 -3.2476141247E+00 5.217E-03 0.580 +2 -3.2476149180E+00 3.673E-03 0.567 +3 -3.2476150540E+00 6.027E-04 0.597 +4 -3.2476150870E+00 1.216E-04 0.559 +5 -3.2476150907E+00 5.685E-05 0.550 +6 -3.2476150915E+00 3.347E-05 0.538 +7 -3.2476150914E+00 8.461E-06 0.543 +8 -3.2476150914E+00 3.997E-06 0.534 +9 -3.2476150921E+00 2.104E-06 0.525 +10 -3.2476150919E+00 8.682E-07 0.517 +11 -3.2476150912E+00 5.416E-07 0.507 +12 -3.2476150914E+00 1.576E-07 0.506 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -320,15 +322,15 @@ Self and correction energy : -1.8563834816E+02 (Ha) Fermi level : 1.2551037945E-01 (Ha) RMS force : 1.7063774990E-02 (Ha/Bohr) Maximum force : 2.7757003730E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) +Time for force calculation : 0.075 (sec) Pressure : 1.1850442339E+01 (GPa) Maximum stress : 1.4201703816E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 9.256 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 6.942 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1513967941067 31.1513967941067 20.7675978627378 +LATVEC_SCALE: 31.1513967940902 31.1513967940902 20.7675978627268 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -338,40 +340,40 @@ Mesh spacing : 0.349641 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478537320E+00 7.112E-03 0.778 -2 -3.2478545171E+00 5.025E-03 0.757 -3 -3.2478546803E+00 5.677E-04 0.764 -4 -3.2478547094E+00 1.313E-04 0.751 -5 -3.2478547111E+00 7.201E-05 0.733 -6 -3.2478547125E+00 4.405E-05 0.725 -7 -3.2478547127E+00 1.048E-05 0.733 -8 -3.2478547117E+00 5.078E-06 0.714 -9 -3.2478547128E+00 2.721E-06 0.709 -10 -3.2478547130E+00 1.246E-06 0.699 -11 -3.2478547122E+00 6.667E-07 0.691 -12 -3.2478547132E+00 3.527E-07 0.680 +1 -3.2478537320E+00 5.722E-03 0.580 +2 -3.2478545171E+00 4.043E-03 0.571 +3 -3.2478546803E+00 4.567E-04 0.570 +4 -3.2478547094E+00 1.056E-04 0.575 +5 -3.2478547111E+00 5.793E-05 0.541 +6 -3.2478547125E+00 3.544E-05 0.540 +7 -3.2478547127E+00 8.446E-06 0.542 +8 -3.2478547117E+00 4.088E-06 0.530 +9 -3.2478547128E+00 2.190E-06 0.547 +10 -3.2478547130E+00 1.004E-06 0.512 +11 -3.2478547122E+00 5.364E-07 0.509 +12 -3.2478547132E+00 2.841E-07 0.496 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2478547132E+00 (Ha/atom) Total free energy : -1.1692276967E+02 (Ha) -Band structure energy : -4.4362539911E+00 (Ha) -Exchange correlation energy : -4.6956849316E+01 (Ha) +Band structure energy : -4.4362539910E+00 (Ha) +Exchange correlation energy : -4.6956849317E+01 (Ha) Self and correction energy : -1.8563838539E+02 (Ha) -Entropy*kb*T : -3.2384746204E-02 (Ha) Fermi level : 1.2419031597E-01 (Ha) RMS force : 1.6947557167E-02 (Ha/Bohr) Maximum force : 2.9809804980E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) +Time for force calculation : 0.075 (sec) Pressure : 1.1358744304E+01 (GPa) Maximum stress : 1.3679175632E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 9.248 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 6.916 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.191270846818 31.191270846818 20.7941805645453 +LATVEC_SCALE: 31.1912708468015 31.1912708468015 20.7941805645344 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -381,18 +383,18 @@ Mesh spacing : 0.350088 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480271415E+00 7.080E-03 0.771 -2 -3.2480281316E+00 4.918E-03 0.750 -3 -3.2480282921E+00 1.150E-03 0.759 -4 -3.2480283200E+00 1.402E-04 0.744 -5 -3.2480283221E+00 6.567E-05 0.738 -6 -3.2480283230E+00 3.282E-05 0.723 -7 -3.2480283238E+00 1.133E-05 0.726 -8 -3.2480283227E+00 5.593E-06 0.718 -9 -3.2480283235E+00 2.064E-06 0.706 -10 -3.2480283233E+00 1.035E-06 0.699 -11 -3.2480283236E+00 6.348E-07 0.689 -12 -3.2480283228E+00 3.800E-07 0.687 +1 -3.2480271415E+00 5.697E-03 0.584 +2 -3.2480281316E+00 3.958E-03 0.561 +3 -3.2480282921E+00 9.252E-04 0.574 +4 -3.2480283200E+00 1.128E-04 0.554 +5 -3.2480283221E+00 5.284E-05 0.548 +6 -3.2480283230E+00 2.641E-05 0.543 +7 -3.2480283238E+00 9.119E-06 0.539 +8 -3.2480283227E+00 4.503E-06 0.529 +9 -3.2480283235E+00 1.661E-06 0.493 +10 -3.2480283233E+00 8.343E-07 0.510 +11 -3.2480283236E+00 5.109E-07 0.504 +12 -3.2480283228E+00 3.060E-07 0.508 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -406,15 +408,15 @@ Self and correction energy : -1.8563841408E+02 (Ha) Fermi level : 1.2316102971E-01 (Ha) RMS force : 1.6905110764E-02 (Ha/Bohr) Maximum force : 3.1928973316E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.0981054644E+01 (GPa) Maximum stress : 1.3275393913E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 9.237 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 6.988 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.2136386340928 31.2136386340928 20.8090924227286 +LATVEC_SCALE: 31.2136386340822 31.2136386340822 20.8090924227215 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -424,40 +426,39 @@ Mesh spacing : 0.350339 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481078192E+00 6.417E-03 0.769 -2 -3.2481084252E+00 4.554E-03 0.757 -3 -3.2481085586E+00 4.396E-04 0.758 -4 -3.2481085860E+00 1.258E-04 0.759 -5 -3.2481085878E+00 7.064E-05 0.738 -6 -3.2481085890E+00 4.211E-05 0.723 -7 -3.2481085892E+00 9.663E-06 0.732 -8 -3.2481085889E+00 4.273E-06 0.708 -9 -3.2481085897E+00 2.656E-06 0.701 -10 -3.2481085897E+00 1.163E-06 0.692 -11 -3.2481085883E+00 5.319E-07 0.686 -12 -3.2481085898E+00 2.796E-07 0.681 -Total number of SCF: 12 +1 -3.2481078192E+00 5.164E-03 0.576 +2 -3.2481084252E+00 3.665E-03 0.588 +3 -3.2481085586E+00 3.538E-04 0.567 +4 -3.2481085860E+00 1.013E-04 0.562 +5 -3.2481085878E+00 5.685E-05 0.543 +6 -3.2481085890E+00 3.389E-05 0.539 +7 -3.2481085892E+00 7.785E-06 0.541 +8 -3.2481085889E+00 3.441E-06 0.524 +9 -3.2481085897E+00 2.138E-06 0.519 +10 -3.2481085897E+00 9.370E-07 0.511 +11 -3.2481085883E+00 4.283E-07 0.521 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2481085898E+00 (Ha/atom) -Total free energy : -1.1693190923E+02 (Ha) -Band structure energy : -4.5719131007E+00 (Ha) -Exchange correlation energy : -4.6906292135E+01 (Ha) +Free energy per atom : -3.2481085883E+00 (Ha/atom) +Total free energy : -1.1693190918E+02 (Ha) +Band structure energy : -4.5719138628E+00 (Ha) +Exchange correlation energy : -4.6906292487E+01 (Ha) Self and correction energy : -1.8563842922E+02 (Ha) --Entropy*kb*T : -3.2385498697E-02 (Ha) -Fermi level : 1.2259321826E-01 (Ha) -RMS force : 1.6970185499E-02 (Ha/Bohr) -Maximum force : 3.4188275350E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.0777247340E+01 (GPa) -Maximum stress : 1.3053545023E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 9.212 (sec) +-Entropy*kb*T : -3.2385498873E-02 (Ha) +Fermi level : 1.2259320915E-01 (Ha) +RMS force : 1.6970213808E-02 (Ha/Bohr) +Maximum force : 3.4188479380E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : 1.0777251432E+01 (GPa) +Maximum stress : 1.3053549295E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.395 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.2147951891925 31.2147951891925 20.8098634594617 +LATVEC_SCALE: 31.2147952614541 31.2147952614541 20.8098635076361 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -467,39 +468,39 @@ Mesh spacing : 0.350352 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480812063E+00 5.447E-03 0.769 -2 -3.2480818069E+00 3.831E-03 0.753 -3 -3.2480818952E+00 8.118E-04 0.753 -4 -3.2480819150E+00 8.812E-05 0.739 -5 -3.2480819166E+00 5.331E-05 0.730 -6 -3.2480819174E+00 2.830E-05 0.731 -7 -3.2480819176E+00 7.336E-06 0.736 -8 -3.2480819173E+00 3.702E-06 0.716 -9 -3.2480819177E+00 1.606E-06 0.698 -10 -3.2480819173E+00 8.900E-07 0.698 -11 -3.2480819174E+00 4.805E-07 0.699 +1 -3.2480812074E+00 4.384E-03 0.581 +2 -3.2480818072E+00 3.084E-03 0.558 +3 -3.2480818955E+00 6.513E-04 0.591 +4 -3.2480819153E+00 7.095E-05 0.548 +5 -3.2480819170E+00 4.289E-05 0.546 +6 -3.2480819178E+00 2.283E-05 0.539 +7 -3.2480819179E+00 5.913E-06 0.540 +8 -3.2480819177E+00 2.970E-06 0.526 +9 -3.2480819181E+00 1.297E-06 0.541 +10 -3.2480819176E+00 7.172E-07 0.515 +11 -3.2480819177E+00 3.885E-07 0.504 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480819174E+00 (Ha/atom) -Total free energy : -1.1693094902E+02 (Ha) -Band structure energy : -4.5745913001E+00 (Ha) -Exchange correlation energy : -4.6905738682E+01 (Ha) +Free energy per atom : -3.2480819177E+00 (Ha/atom) +Total free energy : -1.1693094904E+02 (Ha) +Band structure energy : -4.5745914646E+00 (Ha) +Exchange correlation energy : -4.6905738624E+01 (Ha) Self and correction energy : -1.8563842797E+02 (Ha) --Entropy*kb*T : -3.2388387560E-02 (Ha) -Fermi level : 1.2257930488E-01 (Ha) -RMS force : 1.7162574327E-02 (Ha/Bohr) -Maximum force : 3.6649436524E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.0778783106E+01 (GPa) -Maximum stress : 1.3046786156E+01 (GPa) -Time for stress calculation : 0.208 (sec) -MD step time : 8.536 (sec) +-Entropy*kb*T : -3.2388387643E-02 (Ha) +Fermi level : 1.2257930293E-01 (Ha) +RMS force : 1.7162573891E-02 (Ha/Bohr) +Maximum force : 3.6649435254E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.0778782434E+01 (GPa) +Maximum stress : 1.3046785450E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.389 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 31.1946927682097 31.1946927682097 20.7964618454731 +LATVEC_SCALE: 31.1946929008126 31.1946929008126 20.7964619338751 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -509,39 +510,39 @@ Mesh spacing : 0.350127 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479471433E+00 4.539E-03 0.765 -2 -3.2479476008E+00 3.230E-03 0.757 -3 -3.2479476664E+00 3.549E-04 0.752 -4 -3.2479476856E+00 9.364E-05 0.757 -5 -3.2479476869E+00 5.506E-05 0.737 -6 -3.2479476875E+00 2.989E-05 0.727 -7 -3.2479476877E+00 6.351E-06 0.723 -8 -3.2479476878E+00 3.548E-06 0.713 -9 -3.2479476877E+00 1.787E-06 0.703 -10 -3.2479476876E+00 8.390E-07 0.681 -11 -3.2479476880E+00 3.942E-07 0.681 +1 -3.2479471437E+00 3.653E-03 0.575 +2 -3.2479476014E+00 2.599E-03 0.563 +3 -3.2479476670E+00 2.859E-04 0.563 +4 -3.2479476863E+00 7.555E-05 0.551 +5 -3.2479476876E+00 4.436E-05 0.546 +6 -3.2479476882E+00 2.415E-05 0.541 +7 -3.2479476884E+00 5.119E-06 0.542 +8 -3.2479476885E+00 2.836E-06 0.525 +9 -3.2479476884E+00 1.427E-06 0.525 +10 -3.2479476883E+00 6.581E-07 0.529 +11 -3.2479476886E+00 3.164E-07 0.651 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2479476880E+00 (Ha/atom) -Total free energy : -1.1692611677E+02 (Ha) -Band structure energy : -4.5311537592E+00 (Ha) -Exchange correlation energy : -4.6922685430E+01 (Ha) +Free energy per atom : -3.2479476886E+00 (Ha/atom) +Total free energy : -1.1692611679E+02 (Ha) +Band structure energy : -4.5311540304E+00 (Ha) +Exchange correlation energy : -4.6922685317E+01 (Ha) Self and correction energy : -1.8563841018E+02 (Ha) --Entropy*kb*T : -3.2392068276E-02 (Ha) -Fermi level : 1.2312051442E-01 (Ha) -RMS force : 1.7485671905E-02 (Ha/Bohr) -Maximum force : 3.9346914714E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.0986048410E+01 (GPa) -Maximum stress : 1.3255401886E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.505 (sec) +-Entropy*kb*T : -3.2392068283E-02 (Ha) +Fermi level : 1.2312051114E-01 (Ha) +RMS force : 1.7485670386E-02 (Ha/Bohr) +Maximum force : 3.9346909827E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.0986047070E+01 (GPa) +Maximum stress : 1.3255400475E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.512 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 102.690 sec +Total walltime : 76.594 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd index 8395991e..c7c59a09 100644 --- a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd +++ b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 19.24 +:MDTM: 14.73 :TEL: 1000 :TIO: 1000 -:TEN: -3.2422551564E+00 +:TEN: -3.2422551573E+00 :KEN: 4.6182668634E-03 :KENIG: 4.7502173452E-03 -:FEN: -3.2468734233E+00 -:UEN: -3.2459708621E+00 -:TSEN: -9.0256117350E-04 +:FEN: -3.2468734241E+00 +:UEN: -3.2459708634E+00 +:TSEN: -9.0256070747E-04 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,1288 +114,1427 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1952084883E-02 -8.2689283365E-03 -1.2342849833E-02 - -1.1927378675E-02 -8.2571310431E-03 -1.2361470644E-02 - -1.2076137806E-02 -8.3943356739E-03 -1.2283138349E-02 - -1.2087199603E-02 -8.2096189502E-03 -1.2302265398E-02 - -1.2085716576E-02 -8.2286655617E-03 -1.2338908641E-02 - -1.2193776172E-02 -8.3003858028E-03 -1.2224991708E-02 - -1.1236558371E-02 -9.1340323168E-03 -1.3294953121E-02 - -1.1190725962E-02 -9.0812816069E-03 -1.3288386547E-02 - -1.1313402700E-02 -9.1955518968E-03 -1.3185905767E-02 - -5.2360953079E-03 -1.3372614745E-02 -5.5778958164E-03 - -5.2486398289E-03 -1.3383217725E-02 -5.6229352413E-03 - -5.3525990889E-03 -1.3485346928E-02 -5.5142468380E-03 - -5.4009917357E-03 -1.3337646554E-02 -5.5668103640E-03 - -5.3809215863E-03 -1.3317509917E-02 -5.5760750422E-03 - -5.4842838191E-03 -1.3404114962E-02 -5.4563554509E-03 - -4.5148316589E-03 -1.4216464541E-02 -6.5172177775E-03 - -4.4844696956E-03 -1.4181021834E-02 -6.5301215954E-03 - -4.6284894236E-03 -1.4321180685E-02 -6.4505873598E-03 - 5.6896645245E-03 1.3191751536E-02 6.0328870225E-03 - 5.8055770282E-03 1.3309888379E-02 5.9460936978E-03 - 5.7438740515E-03 1.3247981719E-02 6.0466062892E-03 - 4.9686822219E-03 1.4021874788E-02 6.9275905286E-03 - 5.1005217004E-03 1.4148527138E-02 6.8566473564E-03 - 4.9884076135E-03 1.4034248563E-02 6.9185267516E-03 - 5.7548104520E-03 1.3243193836E-02 6.0938115272E-03 - 5.8408574864E-03 1.3311246741E-02 5.9687854614E-03 - 5.7563633223E-03 1.3236889185E-02 6.0561214644E-03 - 1.1521378884E-02 8.3680867271E-03 1.1893687246E-02 - 1.1660205532E-02 8.5078873589E-03 1.1828293592E-02 - 1.1554350698E-02 8.4050906839E-03 1.1893737436E-02 - 1.0829558793E-02 9.2210938462E-03 1.2808331246E-02 - 1.0917476160E-02 9.3097557120E-03 1.2692959025E-02 - 1.0820707329E-02 9.2131984607E-03 1.2764637453E-02 - 1.1567555933E-02 8.3923810000E-03 1.1933530063E-02 - 1.1665475092E-02 8.4924322939E-03 1.1832541003E-02 - 1.1608836073E-02 8.4335211124E-03 1.1940328332E-02 + -1.1952002851E-02 -8.2688740600E-03 -1.2342690968E-02 + -1.1927253270E-02 -8.2570019133E-03 -1.2361453895E-02 + -1.2076194022E-02 -8.3945386334E-03 -1.2283136590E-02 + -1.2087123626E-02 -8.2094224800E-03 -1.2302192279E-02 + -1.2085760127E-02 -8.2289348648E-03 -1.2338848426E-02 + -1.2193730245E-02 -8.3002113386E-03 -1.2224964728E-02 + -1.1236548482E-02 -9.1342911398E-03 -1.3294992280E-02 + -1.1190673764E-02 -9.0809986427E-03 -1.3288317879E-02 + -1.1313489165E-02 -9.1954994682E-03 -1.3185771322E-02 + -5.2361265726E-03 -1.3372477469E-02 -5.5778559813E-03 + -5.2485931258E-03 -1.3382993885E-02 -5.6230110655E-03 + -5.3525319930E-03 -1.3485490828E-02 -5.5142638347E-03 + -5.4009889947E-03 -1.3337400582E-02 -5.5668278028E-03 + -5.3808621947E-03 -1.3317750348E-02 -5.5760147584E-03 + -5.4842864344E-03 -1.3403929686E-02 -5.4563460922E-03 + -4.5148351667E-03 -1.4216684704E-02 -6.5172549153E-03 + -4.4844639938E-03 -1.4180780988E-02 -6.5302476552E-03 + -4.6285018145E-03 -1.4321034009E-02 -6.4506424219E-03 + 5.6896783084E-03 1.3191806960E-02 6.0330212185E-03 + 5.8055620669E-03 1.3309824787E-02 5.9460755952E-03 + 5.7438770333E-03 1.3247844572E-02 6.0466560189E-03 + 4.9686461085E-03 1.4021831150E-02 6.9276324783E-03 + 5.1005031006E-03 1.4148532610E-02 6.8566469220E-03 + 4.9883202791E-03 1.4034163270E-02 6.9185808958E-03 + 5.7547818352E-03 1.3243034510E-02 6.0937276177E-03 + 5.8409249761E-03 1.3311261574E-02 5.9687252020E-03 + 5.7562998355E-03 1.3236809944E-02 6.0560867653E-03 + 1.1521395867E-02 8.3682180103E-03 1.1893703985E-02 + 1.1660258869E-02 8.5078526543E-03 1.1828197744E-02 + 1.1554238949E-02 8.4049634198E-03 1.1893754675E-02 + 1.0829534459E-02 9.2210353819E-03 1.2808294499E-02 + 1.0917498106E-02 9.3098275148E-03 1.2692969480E-02 + 1.0820600711E-02 9.2131297426E-03 1.2764496181E-02 + 1.1567576311E-02 8.3922600758E-03 1.1933423652E-02 + 1.1665445149E-02 8.4924088531E-03 1.1832436326E-02 + 1.1608823876E-02 8.4335100109E-03 1.1940403637E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5695387966E+01 -5.1698081934E+00 -3.8880854875E+00 - -5.1698081934E+00 -8.7221909195E+00 -4.6761056125E+00 - -3.8880854875E+00 -4.6761056125E+00 -1.5374315904E+01 + -1.5695363189E+01 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3.2983861868E-03 6.1614095205E-03 + 1.0173163616E-02 1.7526843483E-02 1.1580286236E-02 + -1.7439417455E-03 8.1463819621E-03 1.4526121842E-02 + 5.1613730535E-03 4.0367922066E-03 6.3083380174E-03 + 4.2906858750E-03 2.5289933129E-03 1.4460821743E-02 + 9.8218014665E-03 5.6929363221E-03 1.5569153172E-02 + 1.4398878534E-02 1.3117182011E-02 1.1081633578E-02 + 1.8468497697E-02 1.8379708604E-02 3.0440277760E-02 + 3.4278207745E-03 -9.5319513847E-05 4.7921135459E-03 + 3.8768805692E-03 2.5376500905E-03 8.7089917358E-03 + 9.0204864842E-03 2.1874518166E-03 1.3216828799E-02 + 7.7009293576E-03 1.6906913208E-03 1.5019713802E-02 +:LATVEC_SCALE: 3.0960000000E+01 3.1313170932E+01 2.0875447288E+01 :STRIO: - -6.4386587647E-01 6.0241416307E-02 -8.6330884503E-02 - 6.0241416307E-02 -6.4483115538E-01 -1.1975620067E-01 - -8.6330884503E-02 -1.1975620067E-01 -5.9210315907E-01 + -6.4386576655E-01 6.0241414877E-02 -8.6330890262E-02 + 6.0241414877E-02 -6.4483102929E-01 -1.1975621046E-01 + -8.6330890262E-02 -1.1975621046E-01 -5.9210307697E-01 :STRESS: - -1.2755130327E+01 -5.2689287344E+00 -3.2905376624E+00 - -5.2689287344E+00 -6.6603439255E+00 -4.1230254124E+00 - -3.2905376624E+00 -4.1230254124E+00 -1.3534004844E+01 -:PRESIO: 6.2693339697E-01 -:PRES: 1.0983159699E+01 -:PRESIG: 6.4718581307E-01 + -1.2755127757E+01 -5.2689290399E+00 -3.2905369382E+00 + -5.2689290399E+00 -6.6603420966E+00 -4.1230248062E+00 + -3.2905369382E+00 -4.1230248062E+00 -1.3534002965E+01 +:PRESIO: 6.2693329094E-01 +:PRES: 1.0983157606E+01 +:PRESIG: 6.4718570352E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.8667508342E+02 9.7964190069E+00 +:TENST: -3.2430407547E+00 5.1464915108E-04 +:KENST: 4.5567288427E-03 4.5242477279E-05 +:FENST: -3.2475974836E+00 4.6993297798E-04 +:UENST: -3.2467072743E+00 4.7865042845E-04 +:TSENST: -8.9020921708E-04 8.8087676290E-06 +:AVGV: + 4.5399820032E-04 + 3.3564413510E-04 +:MAXV: + 6.9685971792E-04 + 5.8169797249E-04 :MIND: - 7.1901469601E+00 - 7.1964825998E+00 - 4.1610158276E+00 +Si - Si: 7.1901470052E+00 +Al - Al: 7.1964826034E+00 +Si - Al: 4.1610158595E+00 diff --git a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout index 9f85e74a..8678b22f 100644 --- a/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout +++ b/tests/Al18Si18_NPTNH_lat23/high_accuracy/Al18Si18_NPTNH_lat23.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:21:54 2023 * +* Start time: Tue Sep 5 13:55:38 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -56,6 +56,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -76,6 +77,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -108,55 +110,54 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 1012.04 MB -Estimated memory per processor : 10.54 MB +Estimated total memory usage : 1.17 GB +Estimated memory per processor : 12.52 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 8.759E-02 2.784 -2 -3.2411300735E+00 4.274E-02 0.863 -3 -3.2448644362E+00 4.915E-02 0.828 -4 -3.2459869009E+00 3.775E-02 0.845 -5 -3.2465961931E+00 1.610E-02 0.810 -6 -3.2467122531E+00 2.572E-02 0.857 -7 -3.2468458114E+00 8.734E-03 0.875 -8 -3.2468526665E+00 9.116E-03 0.795 -9 -3.2468713044E+00 1.642E-03 0.820 -10 -3.2468728085E+00 8.498E-04 0.814 -11 -3.2468729941E+00 1.258E-03 0.798 -12 -3.2468733809E+00 1.742E-04 0.774 -13 -3.2468734125E+00 8.185E-05 0.765 -14 -3.2468734211E+00 4.756E-05 0.783 -15 -3.2468734238E+00 2.675E-05 0.739 -16 -3.2468734246E+00 1.066E-05 0.729 -17 -3.2468734249E+00 4.426E-06 0.708 -18 -3.2468734251E+00 2.560E-06 0.760 -19 -3.2468734252E+00 8.782E-07 0.723 -20 -3.2468734241E+00 5.876E-07 0.746 -21 -3.2468734233E+00 2.636E-07 0.734 -Total number of SCF: 21 +1 -3.2218586983E+00 7.146E-02 2.118 +2 -3.2411300735E+00 3.430E-02 0.691 +3 -3.2448644362E+00 3.946E-02 0.664 +4 -3.2459869009E+00 3.031E-02 0.679 +5 -3.2465961931E+00 1.294E-02 0.620 +6 -3.2467122531E+00 2.068E-02 0.641 +7 -3.2468458114E+00 7.018E-03 0.717 +8 -3.2468526665E+00 7.323E-03 0.677 +9 -3.2468713044E+00 1.320E-03 0.679 +10 -3.2468728085E+00 6.838E-04 0.656 +11 -3.2468729941E+00 1.011E-03 0.657 +12 -3.2468733809E+00 1.405E-04 0.651 +13 -3.2468734125E+00 6.576E-05 0.630 +14 -3.2468734211E+00 3.822E-05 0.592 +15 -3.2468734238E+00 2.150E-05 0.625 +16 -3.2468734246E+00 8.566E-06 0.605 +17 -3.2468734249E+00 3.560E-06 0.587 +18 -3.2468734251E+00 2.057E-06 0.588 +19 -3.2468734252E+00 7.085E-07 0.600 +20 -3.2468734241E+00 4.722E-07 0.555 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468734233E+00 (Ha/atom) -Total free energy : -1.1688744324E+02 (Ha) -Band structure energy : -4.0126489503E+00 (Ha) -Exchange correlation energy : -4.7115259995E+01 (Ha) +Free energy per atom : -3.2468734241E+00 (Ha/atom) +Total free energy : -1.1688744327E+02 (Ha) +Band structure energy : -4.0126458888E+00 (Ha) +Exchange correlation energy : -4.7115258674E+01 (Ha) Self and correction energy : -1.8563761237E+02 (Ha) --Entropy*kb*T : -3.2492202246E-02 (Ha) -Fermi level : 1.2923878857E-01 (Ha) -RMS force : 1.7434784057E-02 (Ha/Bohr) -Maximum force : 1.9658244298E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3263964930E+01 (GPa) -Maximum stress : 1.5695387966E+01 (GPa) -Time for stress calculation : 0.208 (sec) -MD step time : 19.239 (sec) +-Entropy*kb*T : -3.2492185469E-02 (Ha) +Fermi level : 1.2923881918E-01 (Ha) +RMS force : 1.7434732139E-02 (Ha/Bohr) +Maximum force : 1.9658385390E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3263939851E+01 (GPa) +Maximum stress : 1.5695363189E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 14.726 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 30.9764363852065 20.6509575901377 +LATVEC_SCALE: 30.96 30.9764360637934 20.6509573758623 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -168,42 +169,42 @@ Mesh spacing in z direction : 0.298009 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466067463E+00 4.105E-02 0.909 -2 -3.2468953064E+00 1.215E-02 0.872 -3 -3.2469214179E+00 6.021E-03 0.851 -4 -3.2469304191E+00 1.526E-03 0.845 -5 -3.2469311775E+00 4.719E-04 0.841 -6 -3.2469312712E+00 2.884E-04 0.781 -7 -3.2469312925E+00 1.153E-04 0.811 -8 -3.2469312973E+00 4.797E-05 0.758 -9 -3.2469312984E+00 1.948E-05 0.784 -10 -3.2469312981E+00 1.019E-05 0.786 -11 -3.2469312985E+00 3.981E-06 0.742 -12 -3.2469312980E+00 1.699E-06 0.739 -13 -3.2469312984E+00 1.096E-06 0.722 -14 -3.2469312989E+00 4.137E-07 0.757 +1 -3.2466068128E+00 3.298E-02 0.722 +2 -3.2468953003E+00 9.762E-03 0.686 +3 -3.2469214157E+00 4.837E-03 0.683 +4 -3.2469304175E+00 1.226E-03 0.676 +5 -3.2469311762E+00 3.791E-04 0.621 +6 -3.2469312699E+00 2.318E-04 0.646 +7 -3.2469312912E+00 9.264E-05 0.556 +8 -3.2469312960E+00 3.853E-05 0.635 +9 -3.2469312971E+00 1.565E-05 0.639 +10 -3.2469312968E+00 8.188E-06 0.622 +11 -3.2469312972E+00 3.197E-06 0.556 +12 -3.2469312967E+00 1.365E-06 0.561 +13 -3.2469312972E+00 8.804E-07 0.592 +14 -3.2469312976E+00 3.323E-07 0.554 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2469312989E+00 (Ha/atom) -Total free energy : -1.1688952676E+02 (Ha) -Band structure energy : -4.0371747929E+00 (Ha) -Exchange correlation energy : -4.7106286864E+01 (Ha) +Free energy per atom : -3.2469312976E+00 (Ha/atom) +Total free energy : -1.1688952671E+02 (Ha) +Band structure energy : -4.0371743137E+00 (Ha) +Exchange correlation energy : -4.7106287043E+01 (Ha) Self and correction energy : -1.8563761888E+02 (Ha) --Entropy*kb*T : -3.2450132157E-02 (Ha) -Fermi level : 1.2893356970E-01 (Ha) -RMS force : 1.7426832796E-02 (Ha/Bohr) -Maximum force : 2.1480818336E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) -Pressure : 1.3153509308E+01 (GPa) -Maximum stress : 1.5554762196E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 11.889 (sec) +-Entropy*kb*T : -3.2450132296E-02 (Ha) +Fermi level : 1.2893357569E-01 (Ha) +RMS force : 1.7426834302E-02 (Ha/Bohr) +Maximum force : 2.1480819110E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3153511541E+01 (GPa) +Maximum stress : 1.5554765055E+01 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 9.181 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.0229987011544 20.6819991341029 +LATVEC_SCALE: 30.96 31.0229981140658 20.6819987427105 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -215,42 +216,42 @@ Mesh spacing in z direction : 0.298457 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467795033E+00 4.091E-02 0.835 -2 -3.2470664477E+00 1.223E-02 0.807 -3 -3.2470930066E+00 5.998E-03 0.832 -4 -3.2471020166E+00 1.539E-03 0.796 -5 -3.2471027925E+00 4.783E-04 0.838 -6 -3.2471028889E+00 2.910E-04 0.821 -7 -3.2471029108E+00 1.141E-04 0.817 -8 -3.2471029153E+00 4.801E-05 0.757 -9 -3.2471029169E+00 1.989E-05 0.803 -10 -3.2471029163E+00 1.004E-05 0.793 -11 -3.2471029170E+00 4.133E-06 0.754 -12 -3.2471029160E+00 1.799E-06 0.745 -13 -3.2471029170E+00 1.156E-06 0.787 -14 -3.2471029177E+00 4.297E-07 0.708 +1 -3.2467795076E+00 3.288E-02 0.654 +2 -3.2470664447E+00 9.831E-03 0.672 +3 -3.2470930039E+00 4.820E-03 0.661 +4 -3.2471020142E+00 1.237E-03 0.678 +5 -3.2471027902E+00 3.844E-04 0.662 +6 -3.2471028866E+00 2.339E-04 0.574 +7 -3.2471029085E+00 9.170E-05 0.602 +8 -3.2471029130E+00 3.863E-05 0.634 +9 -3.2471029146E+00 1.599E-05 0.560 +10 -3.2471029141E+00 8.069E-06 0.553 +11 -3.2471029147E+00 3.321E-06 0.574 +12 -3.2471029137E+00 1.446E-06 0.552 +13 -3.2471029147E+00 9.287E-07 0.520 +14 -3.2471029154E+00 3.459E-07 0.548 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2471029177E+00 (Ha/atom) -Total free energy : -1.1689570504E+02 (Ha) -Band structure energy : -4.1065527915E+00 (Ha) -Exchange correlation energy : -4.7080636228E+01 (Ha) +Free energy per atom : -3.2471029154E+00 (Ha/atom) +Total free energy : -1.1689570495E+02 (Ha) +Band structure energy : -4.1065519184E+00 (Ha) +Exchange correlation energy : -4.7080636554E+01 (Ha) Self and correction energy : -1.8563763876E+02 (Ha) --Entropy*kb*T : -3.2385501092E-02 (Ha) -Fermi level : 1.2807318860E-01 (Ha) -RMS force : 1.7306288139E-02 (Ha/Bohr) -Maximum force : 2.3754041246E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.2837475707E+01 (GPa) -Maximum stress : 1.5149523998E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 11.635 (sec) +-Entropy*kb*T : -3.2385501617E-02 (Ha) +Fermi level : 1.2807319945E-01 (Ha) +RMS force : 1.7306290553E-02 (Ha/Bohr) +Maximum force : 2.3754042946E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.2837479738E+01 (GPa) +Maximum stress : 1.5149529149E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 8.867 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.0917649758394 20.7278433172263 +LATVEC_SCALE: 30.96 31.0917642249027 20.7278428166018 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -262,39 +263,39 @@ Mesh spacing in z direction : 0.299118 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473491937E+00 5.291E-03 0.881 -2 -3.2473498217E+00 3.763E-03 0.803 -3 -3.2473498959E+00 3.810E-04 0.823 -4 -3.2473499202E+00 1.016E-04 0.745 -5 -3.2473499226E+00 4.760E-05 0.763 -6 -3.2473499231E+00 2.948E-05 0.756 -7 -3.2473499236E+00 6.665E-06 0.781 -8 -3.2473499238E+00 4.122E-06 0.744 -9 -3.2473499236E+00 1.491E-06 0.720 -10 -3.2473499222E+00 8.591E-07 0.735 -11 -3.2473499234E+00 3.853E-07 0.693 +1 -3.2473491909E+00 4.253E-03 0.662 +2 -3.2473498188E+00 3.025E-03 0.645 +3 -3.2473498930E+00 3.064E-04 0.645 +4 -3.2473499173E+00 8.170E-05 0.597 +5 -3.2473499198E+00 3.827E-05 0.583 +6 -3.2473499203E+00 2.370E-05 0.555 +7 -3.2473499207E+00 5.364E-06 0.617 +8 -3.2473499210E+00 3.317E-06 0.602 +9 -3.2473499208E+00 1.201E-06 0.521 +10 -3.2473499194E+00 6.927E-07 0.525 +11 -3.2473499206E+00 3.103E-07 0.509 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2473499234E+00 (Ha/atom) -Total free energy : -1.1690459724E+02 (Ha) -Band structure energy : -4.2086746255E+00 (Ha) -Exchange correlation energy : -4.7042810773E+01 (Ha) +Free energy per atom : -3.2473499206E+00 (Ha/atom) +Total free energy : -1.1690459714E+02 (Ha) +Band structure energy : -4.2086735130E+00 (Ha) +Exchange correlation energy : -4.7042811188E+01 (Ha) Self and correction energy : -1.8563766814E+02 (Ha) --Entropy*kb*T : -3.2273295068E-02 (Ha) -Fermi level : 1.2681736322E-01 (Ha) -RMS force : 1.7163368538E-02 (Ha/Bohr) -Maximum force : 2.5994580022E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.2375982454E+01 (GPa) -Maximum stress : 1.4669279995E+01 (GPa) -Time for stress calculation : 0.201 (sec) -MD step time : 8.965 (sec) +-Entropy*kb*T : -3.2273296175E-02 (Ha) +Fermi level : 1.2681737691E-01 (Ha) +RMS force : 1.7163370841E-02 (Ha/Bohr) +Maximum force : 2.5994582041E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.2375987526E+01 (GPa) +Maximum stress : 1.4669284185E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 6.869 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.1709982109118 20.7806654739412 +LATVEC_SCALE: 30.96 31.1709974264701 20.7806649509801 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -306,39 +307,39 @@ Mesh spacing in z direction : 0.299881 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476198639E+00 9.918E-03 0.841 -2 -3.2476207471E+00 7.049E-03 0.802 -3 -3.2476209502E+00 4.159E-04 0.787 -4 -3.2476209796E+00 1.214E-04 0.746 -5 -3.2476209812E+00 6.897E-05 1.081 -6 -3.2476209826E+00 2.676E-05 0.790 -7 -3.2476209826E+00 8.456E-06 0.759 -8 -3.2476209826E+00 5.626E-06 0.758 -9 -3.2476209824E+00 1.819E-06 0.715 -10 -3.2476209816E+00 1.005E-06 0.751 -11 -3.2476209825E+00 4.075E-07 0.718 +1 -3.2476198609E+00 7.976E-03 0.621 +2 -3.2476207443E+00 5.668E-03 0.581 +3 -3.2476209474E+00 3.346E-04 0.575 +4 -3.2476209768E+00 9.759E-05 0.640 +5 -3.2476209784E+00 5.545E-05 0.550 +6 -3.2476209798E+00 2.157E-05 0.569 +7 -3.2476209798E+00 6.833E-06 0.585 +8 -3.2476209798E+00 4.532E-06 0.600 +9 -3.2476209796E+00 1.478E-06 0.534 +10 -3.2476209788E+00 8.118E-07 0.537 +11 -3.2476209797E+00 3.284E-07 0.579 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2476209825E+00 (Ha/atom) -Total free energy : -1.1691435537E+02 (Ha) -Band structure energy : -4.3258225566E+00 (Ha) -Exchange correlation energy : -4.6999401183E+01 (Ha) +Free energy per atom : -3.2476209797E+00 (Ha/atom) +Total free energy : -1.1691435527E+02 (Ha) +Band structure energy : -4.3258213998E+00 (Ha) +Exchange correlation energy : -4.6999401615E+01 (Ha) Self and correction energy : -1.8563770132E+02 (Ha) --Entropy*kb*T : -3.2108613832E-02 (Ha) -Fermi level : 1.2539308456E-01 (Ha) -RMS force : 1.7089660022E-02 (Ha/Bohr) -Maximum force : 2.8229108608E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.1853888623E+01 (GPa) -Maximum stress : 1.4240655535E+01 (GPa) -Time for stress calculation : 0.204 (sec) -MD step time : 9.276 (sec) +-Entropy*kb*T : -3.2108615396E-02 (Ha) +Fermi level : 1.2539309864E-01 (Ha) +RMS force : 1.7089661516E-02 (Ha/Bohr) +Maximum force : 2.8229110704E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.1853893828E+01 (GPa) +Maximum stress : 1.4240659905E+01 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 6.779 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.2471691845629 20.8314461230419 +LATVEC_SCALE: 30.96 31.2471685031338 20.8314456687558 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -350,39 +351,39 @@ Mesh spacing in z direction : 0.300613 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478640689E+00 1.055E-02 0.791 -2 -3.2478648779E+00 7.514E-03 0.771 -3 -3.2478651093E+00 3.914E-04 0.777 -4 -3.2478651392E+00 1.611E-04 0.770 -5 -3.2478651425E+00 7.960E-05 0.733 -6 -3.2478651437E+00 4.154E-05 0.740 -7 -3.2478651448E+00 1.511E-05 0.782 -8 -3.2478651438E+00 6.866E-06 0.729 -9 -3.2478651442E+00 3.286E-06 0.708 -10 -3.2478651443E+00 1.260E-06 0.759 -11 -3.2478651431E+00 4.156E-07 0.685 +1 -3.2478640664E+00 8.485E-03 0.609 +2 -3.2478648753E+00 6.045E-03 0.647 +3 -3.2478651069E+00 3.148E-04 0.648 +4 -3.2478651369E+00 1.296E-04 0.630 +5 -3.2478651401E+00 6.411E-05 0.639 +6 -3.2478651414E+00 3.349E-05 0.583 +7 -3.2478651425E+00 1.218E-05 0.612 +8 -3.2478651415E+00 5.536E-06 0.589 +9 -3.2478651418E+00 2.662E-06 0.537 +10 -3.2478651420E+00 1.015E-06 0.553 +11 -3.2478651407E+00 3.368E-07 0.589 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2478651431E+00 (Ha/atom) -Total free energy : -1.1692314515E+02 (Ha) -Band structure energy : -4.4379087331E+00 (Ha) -Exchange correlation energy : -4.6957889552E+01 (Ha) +Free energy per atom : -3.2478651407E+00 (Ha/atom) +Total free energy : -1.1692314507E+02 (Ha) +Band structure energy : -4.4379077451E+00 (Ha) +Exchange correlation energy : -4.6957889925E+01 (Ha) Self and correction energy : -1.8563773250E+02 (Ha) --Entropy*kb*T : -3.1921022209E-02 (Ha) -Fermi level : 1.2404766744E-01 (Ha) -RMS force : 1.7128962711E-02 (Ha/Bohr) -Maximum force : 3.0476845841E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.1362848330E+01 (GPa) -Maximum stress : 1.3830799264E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 8.777 (sec) +-Entropy*kb*T : -3.1921023791E-02 (Ha) +Fermi level : 1.2404767940E-01 (Ha) +RMS force : 1.7128963351E-02 (Ha/Bohr) +Maximum force : 3.0476847815E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.1362852757E+01 (GPa) +Maximum stress : 1.3830803036E+01 (GPa) +Time for stress calculation : 0.186 (sec) +MD step time : 7.078 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3072959364484 20.8715306242989 +LATVEC_SCALE: 30.96 31.3072954765215 20.871530317681 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -394,39 +395,39 @@ Mesh spacing in z direction : 0.301192 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480407049E+00 1.040E-02 0.820 -2 -3.2480414202E+00 7.412E-03 0.819 -3 -3.2480416367E+00 3.815E-04 0.774 -4 -3.2480416650E+00 1.504E-04 0.746 -5 -3.2480416675E+00 7.623E-05 0.825 -6 -3.2480416681E+00 4.847E-05 0.749 -7 -3.2480416698E+00 1.231E-05 0.743 -8 -3.2480416694E+00 6.713E-06 0.765 -9 -3.2480416697E+00 2.843E-06 0.765 -10 -3.2480416689E+00 1.224E-06 0.761 -11 -3.2480416680E+00 4.630E-07 0.687 +1 -3.2480407029E+00 8.369E-03 0.619 +2 -3.2480414186E+00 5.965E-03 0.649 +3 -3.2480416352E+00 3.070E-04 0.646 +4 -3.2480416635E+00 1.210E-04 0.634 +5 -3.2480416660E+00 6.133E-05 0.611 +6 -3.2480416666E+00 3.909E-05 0.580 +7 -3.2480416683E+00 9.933E-06 0.618 +8 -3.2480416679E+00 5.417E-06 0.578 +9 -3.2480416681E+00 2.312E-06 0.555 +10 -3.2480416673E+00 9.915E-07 0.599 +11 -3.2480416664E+00 3.740E-07 0.518 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480416680E+00 (Ha/atom) -Total free energy : -1.1692950005E+02 (Ha) -Band structure energy : -4.5260255793E+00 (Ha) -Exchange correlation energy : -4.6925334987E+01 (Ha) +Free energy per atom : -3.2480416664E+00 (Ha/atom) +Total free energy : -1.1692949999E+02 (Ha) +Band structure energy : -4.5260248929E+00 (Ha) +Exchange correlation energy : -4.6925335241E+01 (Ha) Self and correction energy : -1.8563775635E+02 (Ha) --Entropy*kb*T : -3.1759625551E-02 (Ha) -Fermi level : 1.2300433697E-01 (Ha) -RMS force : 1.7265395371E-02 (Ha/Bohr) -Maximum force : 3.2754214667E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.0984635041E+01 (GPa) -Maximum stress : 1.3511445496E+01 (GPa) -Time for stress calculation : 0.201 (sec) -MD step time : 8.971 (sec) +-Entropy*kb*T : -3.1759626631E-02 (Ha) +Fermi level : 1.2300434508E-01 (Ha) +RMS force : 1.7265395356E-02 (Ha/Bohr) +Maximum force : 3.2754214967E-02 (Ha/Bohr) +Time for force calculation : 0.070 (sec) +Pressure : 1.0984638029E+01 (GPa) +Maximum stress : 1.3511448066E+01 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 7.012 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3411860256483 20.8941240170988 +LATVEC_SCALE: 30.96 31.3411858687121 20.8941239124747 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -438,39 +439,39 @@ Mesh spacing in z direction : 0.301518 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481230839E+00 9.482E-03 0.790 -2 -3.2481237529E+00 6.741E-03 0.824 -3 -3.2481239386E+00 3.641E-04 0.815 -4 -3.2481239623E+00 1.118E-04 0.745 -5 -3.2481239633E+00 6.963E-05 0.784 -6 -3.2481239648E+00 2.493E-05 0.805 -7 -3.2481239648E+00 8.502E-06 0.775 -8 -3.2481239649E+00 5.285E-06 0.766 -9 -3.2481239644E+00 1.835E-06 0.696 -10 -3.2481239637E+00 1.233E-06 0.747 -11 -3.2481239641E+00 3.399E-07 0.754 +1 -3.2481230836E+00 7.631E-03 0.622 +2 -3.2481237363E+00 5.431E-03 0.659 +3 -3.2481239330E+00 3.107E-04 0.611 +4 -3.2481239602E+00 1.248E-04 0.566 +5 -3.2481239627E+00 5.563E-05 0.610 +6 -3.2481239640E+00 3.085E-05 0.606 +7 -3.2481239649E+00 1.024E-05 0.551 +8 -3.2481239632E+00 4.762E-06 0.574 +9 -3.2481239644E+00 2.475E-06 0.568 +10 -3.2481239635E+00 7.434E-07 0.521 +11 -3.2481239642E+00 3.474E-07 0.524 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2481239641E+00 (Ha/atom) +Free energy per atom : -3.2481239642E+00 (Ha/atom) Total free energy : -1.1693246271E+02 (Ha) -Band structure energy : -4.5755834511E+00 (Ha) -Exchange correlation energy : -4.6907194233E+01 (Ha) +Band structure energy : -4.5755821608E+00 (Ha) +Exchange correlation energy : -4.6907194182E+01 (Ha) Self and correction energy : -1.8563776891E+02 (Ha) --Entropy*kb*T : -3.1666857607E-02 (Ha) -Fermi level : 1.2242931531E-01 (Ha) -RMS force : 1.7451771665E-02 (Ha/Bohr) -Maximum force : 3.5085199276E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.0779253224E+01 (GPa) -Maximum stress : 1.3339376864E+01 (GPa) -Time for stress calculation : 0.197 (sec) -MD step time : 9.020 (sec) +-Entropy*kb*T : -3.1666850137E-02 (Ha) +Fermi level : 1.2242932675E-01 (Ha) +RMS force : 1.7451761424E-02 (Ha/Bohr) +Maximum force : 3.5085105062E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.0779251301E+01 (GPa) +Maximum stress : 1.3339372633E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 6.818 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3431892218933 20.8954594812622 +LATVEC_SCALE: 30.96 31.3431893184188 20.8954595456126 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -482,39 +483,39 @@ Mesh spacing in z direction : 0.301537 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480984816E+00 7.877E-03 0.777 -2 -3.2480989897E+00 5.609E-03 0.796 -3 -3.2480991051E+00 3.651E-04 0.813 -4 -3.2480991294E+00 1.357E-04 0.742 -5 -3.2480991309E+00 5.850E-05 0.821 -6 -3.2480991322E+00 3.574E-05 0.792 -7 -3.2480991333E+00 9.627E-06 0.745 -8 -3.2480991329E+00 5.251E-06 0.775 -9 -3.2480991321E+00 2.220E-06 0.689 -10 -3.2480991317E+00 1.136E-06 0.702 -11 -3.2480991310E+00 4.007E-07 0.747 +1 -3.2480984822E+00 6.340E-03 0.654 +2 -3.2480989900E+00 4.515E-03 0.647 +3 -3.2480991054E+00 2.938E-04 0.644 +4 -3.2480991297E+00 1.091E-04 0.558 +5 -3.2480991312E+00 4.709E-05 0.565 +6 -3.2480991325E+00 2.877E-05 0.562 +7 -3.2480991336E+00 7.750E-06 0.611 +8 -3.2480991332E+00 4.221E-06 0.673 +9 -3.2480991324E+00 1.791E-06 0.577 +10 -3.2480991320E+00 9.133E-07 0.703 +11 -3.2480991313E+00 3.244E-07 0.582 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480991310E+00 (Ha/atom) -Total free energy : -1.1693156872E+02 (Ha) -Band structure energy : -4.5786114856E+00 (Ha) -Exchange correlation energy : -4.6906462544E+01 (Ha) +Free energy per atom : -3.2480991313E+00 (Ha/atom) +Total free energy : -1.1693156873E+02 (Ha) +Band structure energy : -4.5786116167E+00 (Ha) +Exchange correlation energy : -4.6906462489E+01 (Ha) Self and correction energy : -1.8563776804E+02 (Ha) --Entropy*kb*T : -3.1664694141E-02 (Ha) -Fermi level : 1.2241145472E-01 (Ha) -RMS force : 1.7650368450E-02 (Ha/Bohr) -Maximum force : 3.7507644247E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.0778459117E+01 (GPa) -Maximum stress : 1.3346476648E+01 (GPa) -Time for stress calculation : 0.199 (sec) -MD step time : 8.988 (sec) +-Entropy*kb*T : -3.1664693793E-02 (Ha) +Fermi level : 1.2241145315E-01 (Ha) +RMS force : 1.7650368869E-02 (Ha/Bohr) +Maximum force : 3.7507644679E-02 (Ha/Bohr) +Time for force calculation : 0.070 (sec) +Pressure : 1.0778458470E+01 (GPa) +Maximum stress : 1.3346476038E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 7.183 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3131705986085 20.875447065739 +LATVEC_SCALE: 30.96 31.3131709317717 20.8754472878478 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -526,39 +527,39 @@ Mesh spacing in z direction : 0.301248 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479657658E+00 6.756E-03 0.776 -2 -3.2479662726E+00 4.813E-03 0.774 -3 -3.2479663685E+00 3.608E-04 0.794 -4 -3.2479663928E+00 1.260E-04 0.731 -5 -3.2479663945E+00 5.303E-05 0.745 -6 -3.2479663953E+00 3.697E-05 0.791 -7 -3.2479663961E+00 8.359E-06 0.757 -8 -3.2479663966E+00 4.485E-06 0.721 -9 -3.2479663957E+00 2.449E-06 0.710 -10 -3.2479663958E+00 1.163E-06 0.725 -11 -3.2479663944E+00 3.898E-07 0.682 +1 -3.2479657663E+00 5.437E-03 0.586 +2 -3.2479662735E+00 3.873E-03 0.594 +3 -3.2479663695E+00 2.905E-04 0.647 +4 -3.2479663938E+00 1.015E-04 0.636 +5 -3.2479663955E+00 4.269E-05 0.549 +6 -3.2479663963E+00 2.977E-05 0.557 +7 -3.2479663972E+00 6.731E-06 0.617 +8 -3.2479663977E+00 3.619E-06 0.598 +9 -3.2479663968E+00 1.987E-06 0.599 +10 -3.2479663969E+00 9.462E-07 0.568 +11 -3.2479663954E+00 3.156E-07 0.556 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2479663944E+00 (Ha/atom) -Total free energy : -1.1692679020E+02 (Ha) -Band structure energy : -4.5349412793E+00 (Ha) -Exchange correlation energy : -4.6923215458E+01 (Ha) +Free energy per atom : -3.2479663954E+00 (Ha/atom) +Total free energy : -1.1692679024E+02 (Ha) +Band structure energy : -4.5349417411E+00 (Ha) +Exchange correlation energy : -4.6923215279E+01 (Ha) Self and correction energy : -1.8563775368E+02 (Ha) --Entropy*kb*T : -3.1753393910E-02 (Ha) -Fermi level : 1.2295275239E-01 (Ha) -RMS force : 1.7860025865E-02 (Ha/Bohr) -Maximum force : 4.0068812418E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.0983159699E+01 (GPa) -Maximum stress : 1.3534004844E+01 (GPa) -Time for stress calculation : 0.199 (sec) -MD step time : 8.727 (sec) +-Entropy*kb*T : -3.1753392844E-02 (Ha) +Fermi level : 1.2295274674E-01 (Ha) +RMS force : 1.7860026118E-02 (Ha/Bohr) +Maximum force : 4.0068810884E-02 (Ha/Bohr) +Time for force calculation : 0.069 (sec) +Pressure : 1.0983157606E+01 (GPa) +Maximum stress : 1.3534002965E+01 (GPa) +Time for stress calculation : 0.153 (sec) +MD step time : 6.911 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 105.622 sec +Total walltime : 81.543 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd index e3f4b826..541dca8e 100644 --- a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd +++ b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refaimd @@ -15,19 +15,21 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 20.64 +:MDTM: 14.31 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -36,6 +38,7 @@ :FEN: -3.2468873896E+00 :UEN: -3.2459852691E+00 :TSEN: -9.0212050948E-04 +:NPT_NH_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,68 +114,82 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1921299608E-02 -8.3098203645E-03 -1.2321697009E-02 - -1.1917987457E-02 -8.3035987751E-03 -1.2335230915E-02 - -1.2016992029E-02 -8.3961651398E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927787E-03 -1.2290113304E-02 - -1.2049684192E-02 -8.2427516122E-03 -1.2303624446E-02 + -1.1921299608E-02 -8.3098203648E-03 -1.2321697009E-02 + -1.1917987457E-02 -8.3035987753E-03 -1.2335230915E-02 + -1.2016992029E-02 -8.3961651402E-03 -1.2247763960E-02 + -1.2052700380E-02 -8.2487927786E-03 -1.2290113304E-02 + -1.2049684192E-02 -8.2427516123E-03 -1.2303624446E-02 -1.2148354660E-02 -8.3354156414E-03 -1.2216048343E-02 - -1.1204943502E-02 -9.1321596885E-03 -1.3239466414E-02 - -1.1201934354E-02 -9.1262549905E-03 -1.3253058465E-02 - -1.1300386095E-02 -9.2184909329E-03 -1.3165057447E-02 - -5.2069840986E-03 -1.3354408960E-02 -5.5569114349E-03 - -5.2037036000E-03 -1.3349174245E-02 -5.5712551314E-03 - -5.3028703879E-03 -1.3440215761E-02 -5.4824553930E-03 - -5.3438437661E-03 -1.3300185074E-02 -5.5219141480E-03 - -5.3400532125E-03 -1.3294491823E-02 -5.5357949382E-03 - -5.4392791982E-03 -1.3385797608E-02 -5.4470422053E-03 - -4.4856459244E-03 -1.4168366834E-02 -6.4754241124E-03 - -4.4823406877E-03 -1.4163142435E-02 -6.4892629570E-03 - -4.5817094147E-03 -1.4254089069E-02 -6.4008728282E-03 - 5.7059549249E-03 1.3234408417E-02 6.0507865921E-03 - 5.7955403410E-03 1.3317019729E-02 5.9773024928E-03 - 5.7080349216E-03 1.3235530655E-02 6.0568694923E-03 - 5.0002947305E-03 1.4020078281E-02 6.9091424551E-03 - 5.0900145458E-03 1.4102686967E-02 6.8357378944E-03 - 5.0024854409E-03 1.4021121240E-02 6.9152447439E-03 - 5.7645081755E-03 1.3240713303E-02 6.0691265595E-03 - 5.8542417857E-03 1.3323475098E-02 5.9956185911E-03 - 5.7665217431E-03 1.3241581802E-02 6.0751879902E-03 - 1.1462995112E-02 8.4080105029E-03 1.1838341016E-02 - 1.1552766206E-02 8.4913707894E-03 1.1765899096E-02 - 1.1465205731E-02 8.4082655318E-03 1.1843967181E-02 - 1.0767110745E-02 9.1986980033E-03 1.2695062432E-02 - 1.0856686506E-02 9.2816924083E-03 1.2622354758E-02 - 1.0769006030E-02 9.1987156428E-03 1.2700423724E-02 - 1.1516023315E-02 8.4055311773E-03 1.1856319462E-02 - 1.1605335221E-02 8.4886899870E-03 1.1783751634E-02 - 1.1517987093E-02 8.4057321956E-03 1.1861857339E-02 + -1.1204943502E-02 -9.1321596889E-03 -1.3239466414E-02 + -1.1201934353E-02 -9.1262549904E-03 -1.3253058465E-02 + -1.1300386095E-02 -9.2184909331E-03 -1.3165057447E-02 + -5.2069840991E-03 -1.3354408960E-02 -5.5569114352E-03 + -5.2037035998E-03 -1.3349174244E-02 -5.5712551316E-03 + -5.3028703875E-03 -1.3440215760E-02 -5.4824553929E-03 + -5.3438437665E-03 -1.3300185074E-02 -5.5219141477E-03 + -5.3400532127E-03 -1.3294491822E-02 -5.5357949380E-03 + -5.4392791986E-03 -1.3385797608E-02 -5.4470422052E-03 + -4.4856459245E-03 -1.4168366834E-02 -6.4754241124E-03 + -4.4823406880E-03 -1.4163142435E-02 -6.4892629574E-03 + -4.5817094145E-03 -1.4254089069E-02 -6.4008728281E-03 + 5.7059549250E-03 1.3234408417E-02 6.0507865918E-03 + 5.7955403412E-03 1.3317019728E-02 5.9773024925E-03 + 5.7080349218E-03 1.3235530655E-02 6.0568694923E-03 + 5.0002947305E-03 1.4020078281E-02 6.9091424552E-03 + 5.0900145459E-03 1.4102686968E-02 6.8357378945E-03 + 5.0024854409E-03 1.4021121241E-02 6.9152447440E-03 + 5.7645081757E-03 1.3240713303E-02 6.0691265596E-03 + 5.8542417858E-03 1.3323475098E-02 5.9956185909E-03 + 5.7665217431E-03 1.3241581802E-02 6.0751879899E-03 + 1.1462995112E-02 8.4080105032E-03 1.1838341016E-02 + 1.1552766205E-02 8.4913707890E-03 1.1765899096E-02 + 1.1465205730E-02 8.4082655317E-03 1.1843967181E-02 + 1.0767110745E-02 9.1986980031E-03 1.2695062432E-02 + 1.0856686505E-02 9.2816924088E-03 1.2622354758E-02 + 1.0769006030E-02 9.1987156432E-03 1.2700423724E-02 + 1.1516023315E-02 8.4055311774E-03 1.1856319461E-02 + 1.1605335221E-02 8.4886899872E-03 1.1783751633E-02 + 1.1517987093E-02 8.4057321953E-03 1.1861857339E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5697144436E+01 -5.1705833147E+00 -3.8937094045E+00 - -5.1705833147E+00 -8.7293250244E+00 -4.6784556010E+00 + -1.5697144435E+01 -5.1705833147E+00 -3.8937094045E+00 + -5.1705833147E+00 -8.7293250242E+00 -4.6784556010E+00 -3.8937094045E+00 -4.6784556010E+00 -1.5375904010E+01 :PRESIO: 6.5932011013E-01 :PRES: 1.3267457823E+01 :PRESIG: 6.7815782756E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 1.0000000000E+03 0.0000000000E+00 +:TENST: -3.2422691228E+00 0.0000000000E+00 +:KENST: 4.6182668634E-03 0.0000000000E+00 +:FENST: -3.2468873896E+00 0.0000000000E+00 +:UENST: -3.2459852691E+00 0.0000000000E+00 +:TSENST: -9.0212050948E-04 0.0000000000E+00 +:AVGV: + 4.6280540758E-04 + 3.3360644701E-04 +:MAXV: + 6.9176537131E-04 + 6.5417578524E-04 :MIND: - 7.2243685620E+00 - 7.2243685620E+00 - 4.2720873613E+00 +Si - Si: 7.2243685620E+00 +Al - Al: 7.2243685620E+00 +Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 11.01 +:MDTM: 8.72 :TEL: 1000 -:TIO: 999.871666612978 +:TIO: 999.871666613016 :TEN: -3.2423263860E+00 :KEN: 4.6176741855E-03 :KENIG: 4.7496077337E-03 :FEN: -3.2469440602E+00 :UEN: -3.2460431138E+00 :TSEN: -9.0094635890E-04 +:NPT_NH_HAMIL: -3.1862286613E+00 :R: 1.0835071571E-01 1.1674130425E-01 1.2893558221E-01 5.2683412156E+00 5.2665506598E+00 1.2983012865E-01 @@ -211,7 +228,7 @@ 1.2853814033E+01 1.8074865143E+01 1.8023919482E+01 1.8010247383E+01 2.3231997218E+01 1.8024270274E+01 :V: - -2.5277017962E-06 5.0473387076E-04 3.0407307145E-04 + -2.5277017961E-06 5.0473387076E-04 3.0407307145E-04 2.8012307921E-05 -8.0237566305E-05 3.5815378722E-04 4.4775802113E-04 -2.8578214193E-04 -2.1319041675E-04 -2.2674301375E-04 -6.5636111176E-05 -3.1096936890E-04 @@ -220,13 +237,13 @@ -5.4858048709E-04 -3.8213857678E-04 1.8391191237E-04 3.0989685458E-05 1.1920604611E-04 2.7201561784E-04 3.1612512442E-04 -2.9989926474E-04 1.0146558076E-04 - -3.0758415051E-04 9.0101779495E-06 -4.2702946796E-04 + -3.0758415051E-04 9.0101779494E-06 -4.2702946796E-04 1.6037263296E-05 4.1215440908E-05 -2.1209306762E-04 6.9899227490E-05 -3.0115204142E-04 3.0209965960E-04 3.8279731851E-04 -4.5537581229E-06 2.6449597436E-04 5.4657605008E-04 2.6952141601E-04 -3.4260236064E-05 -4.8014526819E-04 4.2338547569E-04 -2.0556715111E-04 - 4.4612684510E-05 -5.5252768020E-04 -4.0163862609E-05 + 4.4612684509E-05 -5.5252768020E-04 -4.0163862609E-05 -2.1995486670E-04 4.4072507597E-04 -1.8538948349E-05 -9.5852426802E-05 3.4399852926E-05 -2.9684082892E-04 1.2292267488E-04 1.1617327620E-04 1.4107474717E-04 @@ -241,49 +258,49 @@ 2.0168028914E-05 -2.2326851230E-04 3.1898783470E-04 2.7767890097E-04 -1.3253066242E-04 6.9210703645E-05 -1.8841515357E-04 1.5650522628E-04 1.9947072734E-04 - -6.8950352339E-05 -2.1087727924E-05 9.8576379466E-05 + -6.8950352339E-05 -2.1087727924E-05 9.8576379467E-05 -8.8161862170E-05 -3.8960241490E-04 -5.1439051834E-04 1.3921285192E-04 2.9546959462E-04 3.7205208230E-04 2.2432904596E-04 -5.9010652822E-06 1.0916610544E-04 1.5263355509E-04 2.4416644611E-04 4.6563488384E-05 -1.2545366846E-04 8.3213332645E-06 6.7770963346E-05 :F: - -1.1898253166E-02 -8.5257786854E-03 -1.2895230740E-02 - -1.1895218079E-02 -8.3256305108E-03 -1.2809164900E-02 + -1.1898253167E-02 -8.5257786863E-03 -1.2895230740E-02 + -1.1895218079E-02 -8.3256305102E-03 -1.2809164900E-02 -1.2559361308E-02 -8.5880495958E-03 -1.2573748923E-02 - -1.1661267713E-02 -8.0294973466E-03 -1.1931199660E-02 - -1.2533846249E-02 -8.4852623741E-03 -1.2590894719E-02 - -1.1908307871E-02 -9.2246081603E-03 -1.2952822109E-02 - -9.3312096187E-03 -8.0017404330E-03 -1.2994319389E-02 - -1.1525422823E-02 -9.5418542073E-03 -1.4442233860E-02 - -1.2221315493E-02 -9.2683820998E-03 -1.3376184011E-02 - -4.1738661147E-03 -1.2851839088E-02 -4.7139749379E-03 - -5.2561167851E-03 -1.3107884429E-02 -5.2055697562E-03 - -5.2670290478E-03 -1.2838356075E-02 -5.9026496427E-03 - -6.1512066218E-03 -1.3234140665E-02 -6.5445075953E-03 - -6.8299146198E-03 -1.4522570651E-02 -6.5142352159E-03 - -4.3340277384E-03 -1.2621620493E-02 -4.6985231415E-03 - -4.0571378728E-03 -1.3130680049E-02 -6.1053757165E-03 - -3.7318626228E-03 -1.4157891914E-02 -6.8702298964E-03 - -4.2422241720E-03 -1.3870575573E-02 -5.8220691017E-03 - 5.5566338030E-03 1.3356583477E-02 6.1503076513E-03 - 6.0231700318E-03 1.3776277811E-02 6.3104170867E-03 - 5.7289003889E-03 1.3531155906E-02 7.2523079902E-03 - 5.3987109668E-03 1.3857348485E-02 7.2893044442E-03 - 5.2200334434E-03 1.4241849915E-02 7.4139475256E-03 - 5.1620365612E-03 1.4117294600E-02 6.9350624696E-03 - 4.7216803280E-03 1.2260536901E-02 5.7832348925E-03 - 6.5016468011E-03 1.4029890178E-02 6.3982242052E-03 - 5.1629737048E-03 1.2966607182E-02 6.7446974632E-03 - 1.0895401198E-02 8.0051931224E-03 1.0996984984E-02 - 1.0946331093E-02 7.9557962331E-03 1.1868142872E-02 - 1.1472425254E-02 8.2290804431E-03 1.2184908790E-02 - 1.1428775705E-02 9.8539325829E-03 1.2346419711E-02 - 1.1699958719E-02 1.0451832435E-02 1.4514663213E-02 - 1.0054188549E-02 8.1854737735E-03 1.1600190541E-02 + -1.1661267713E-02 -8.0294973463E-03 -1.1931199659E-02 + -1.2533846249E-02 -8.4852623737E-03 -1.2590894719E-02 + -1.1908307871E-02 -9.2246081607E-03 -1.2952822109E-02 + -9.3312096196E-03 -8.0017404333E-03 -1.2994319389E-02 + -1.1525422823E-02 -9.5418542072E-03 -1.4442233861E-02 + -1.2221315493E-02 -9.2683820992E-03 -1.3376184011E-02 + -4.1738661144E-03 -1.2851839088E-02 -4.7139749376E-03 + -5.2561167848E-03 -1.3107884429E-02 -5.2055697564E-03 + -5.2670290479E-03 -1.2838356075E-02 -5.9026496429E-03 + -6.1512066219E-03 -1.3234140665E-02 -6.5445075958E-03 + -6.8299146199E-03 -1.4522570651E-02 -6.5142352159E-03 + -4.3340277384E-03 -1.2621620493E-02 -4.6985231414E-03 + -4.0571378727E-03 -1.3130680050E-02 -6.1053757162E-03 + -3.7318626223E-03 -1.4157891915E-02 -6.8702298962E-03 + -4.2422241723E-03 -1.3870575573E-02 -5.8220691012E-03 + 5.5566338033E-03 1.3356583476E-02 6.1503076520E-03 + 6.0231700324E-03 1.3776277812E-02 6.3104170872E-03 + 5.7289003889E-03 1.3531155906E-02 7.2523079906E-03 + 5.3987109671E-03 1.3857348485E-02 7.2893044442E-03 + 5.2200334435E-03 1.4241849914E-02 7.4139475251E-03 + 5.1620365608E-03 1.4117294600E-02 6.9350624699E-03 + 4.7216803281E-03 1.2260536901E-02 5.7832348925E-03 + 6.5016468020E-03 1.4029890178E-02 6.3982242046E-03 + 5.1629737044E-03 1.2966607182E-02 6.7446974631E-03 + 1.0895401197E-02 8.0051931227E-03 1.0996984984E-02 + 1.0946331093E-02 7.9557962334E-03 1.1868142871E-02 + 1.1472425254E-02 8.2290804429E-03 1.2184908790E-02 + 1.1428775704E-02 9.8539325832E-03 1.2346419711E-02 + 1.1699958719E-02 1.0451832435E-02 1.4514663214E-02 + 1.0054188549E-02 8.1854737738E-03 1.1600190541E-02 1.0762988373E-02 7.8665640678E-03 1.1254802896E-02 - 1.1541239557E-02 7.9086271977E-03 1.1790684353E-02 - 1.1300493441E-02 7.7323180418E-03 1.2108632226E-02 + 1.1541239557E-02 7.9086271984E-03 1.1790684353E-02 + 1.1300493441E-02 7.7323180415E-03 1.2108632227E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0976481151E+01 2.0650987434E+01 :STRIO: -6.8080594664E-01 4.4972322823E-02 -9.3960148656E-02 @@ -291,25 +308,39 @@ -9.3960148656E-02 -1.3195221550E-01 -6.1603462760E-01 :STRESS: -1.5556504470E+01 -5.1836183605E+00 -3.8968501337E+00 - -5.1836183605E+00 -8.6207638261E+00 -4.6654077199E+00 + -5.1836183605E+00 -8.6207638262E+00 -4.6654077199E+00 -3.8968501337E+00 -4.6654077199E+00 -1.5293760567E+01 :PRESIO: 6.5814296284E-01 :PRES: 1.3157009621E+01 :PRESIG: 6.7734944909E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9993583331E+02 6.4166695118E-02 +:TENST: -3.2422977544E+00 2.8631579857E-05 +:KENST: 4.6179705245E-03 2.9633890612E-07 +:FENST: -3.2469157249E+00 2.8335285818E-05 +:UENST: -3.2460141915E+00 2.8922351614E-05 +:TSENST: -9.0153343419E-04 5.8707529288E-07 +:AVGV: + 4.6251136870E-04 + 3.3379490573E-04 +:MAXV: + 6.9339313105E-04 + 6.5127579488E-04 :MIND: - 7.2161017061E+00 - 7.2199663215E+00 - 4.2566504382E+00 +Si - Si: 7.2161017061E+00 +Al - Al: 7.2199663215E+00 +Si - Al: 4.2566504382E+00 :MDSTEP: 3 -:MDTM: 10.99 +:MDTM: 8.64 :TEL: 1000 -:TIO: 997.238793683498 +:TIO: 997.238793683516 :TEN: -3.2425068182E+00 :KEN: 4.6055148757E-03 :KENIG: 4.7371010150E-03 :FEN: -3.2471123331E+00 :UEN: -3.2462131637E+00 :TSEN: -8.9916938867E-04 +:NPT_NH_HAMIL: -3.1862307609E+00 :R: 1.0833496133E-01 1.2514699305E-01 1.3409080757E-01 5.2688427870E+00 5.2652780133E+00 1.3588172844E-01 @@ -348,8 +379,8 @@ 1.2866051004E+01 1.8096466753E+01 1.8051926481E+01 1.8017886160E+01 2.3249700785E+01 1.8052630369E+01 :V: - -6.3687684637E-06 5.0174585348E-04 2.9976740787E-04 - 2.4158012421E-05 -8.2888788996E-05 3.5385075503E-04 + -6.3687684639E-06 5.0174585348E-04 2.9976740787E-04 + 2.4158012421E-05 -8.2888788995E-05 3.5385075503E-04 4.4349396781E-04 -2.8842247535E-04 -2.1715160566E-04 -2.3040323428E-04 -6.8198498504E-05 -3.1467757033E-04 1.9549080506E-04 3.0635680675E-04 -2.7584789063E-05 @@ -357,10 +388,10 @@ -5.5133853678E-04 -3.8454474589E-04 1.7963015635E-04 2.7253420826E-05 1.1606928203E-04 2.6722530330E-04 3.1203147758E-04 -3.0275272640E-04 9.7098869812E-05 - -3.0878889046E-04 4.8558065314E-06 -4.2835304981E-04 - 1.4332470654E-05 3.6963402356E-05 -2.1367539825E-04 + -3.0878889046E-04 4.8558065312E-06 -4.2835304981E-04 + 1.4332470655E-05 3.6963402356E-05 -2.1367539825E-04 6.8165851379E-05 -3.0515775385E-04 3.0005299299E-04 - 3.8063284154E-04 -8.8252735458E-06 2.6225953117E-04 + 3.8063284154E-04 -8.8252735459E-06 2.6225953117E-04 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-1.0141931823E-02 -8.3921470605E-03 -1.8174395336E-02 - -9.4336420006E-03 -6.7670056703E-03 -1.7852894013E-02 - -1.4562672789E-02 -8.8163347286E-03 -1.6009019516E-02 - -6.7253565236E-03 -5.0844980017E-03 -1.0507002570E-02 - -1.4258589761E-02 -9.0707998169E-03 -1.6077048757E-02 - -8.9270376185E-03 -1.3854048360E-02 -1.9152341503E-02 - 6.4727557776E-03 2.5571379309E-03 -1.4501659221E-02 - -1.2266775837E-02 -1.1171783853E-02 -2.4801275438E-02 - -1.6881775042E-02 -8.1835083254E-03 -1.5974893320E-02 - 4.7640820070E-03 -7.9219938274E-03 -7.8024352161E-05 - -4.2357282704E-03 -9.5026369896E-03 -4.2885010495E-03 - -2.9941834140E-03 -6.4794895237E-03 -1.1114439327E-02 - -1.0433388737E-02 -1.1598758679E-02 -1.5595031166E-02 - -1.7835030439E-02 -2.2998325306E-02 -1.6987338756E-02 - 4.7539088909E-03 -5.7425033746E-03 -1.0701964536E-03 - 6.9457566592E-05 -3.7880577909E-03 -5.4753001664E-03 - 2.2855555712E-03 -1.1645167664E-02 -1.0856258814E-02 - -1.9508623644E-04 -8.9753110788E-03 -3.2480581476E-03 - 2.2765873797E-03 1.2185758538E-02 8.8906033518E-03 - 6.2520079332E-03 1.5358290850E-02 1.0454672289E-02 - 4.8648112187E-03 1.3670149580E-02 1.7093780481E-02 - 6.5490935556E-03 1.1095261573E-02 1.1450973700E-02 - 5.1723907724E-03 1.3338133643E-02 1.3273560561E-02 - 5.1362630928E-03 1.2879936287E-02 8.8079340072E-03 - -3.8522384039E-03 3.3033994201E-03 6.1825936493E-03 - 1.0114396449E-02 1.7499836909E-02 1.1607824658E-02 - -1.7253019189E-03 8.1449645229E-03 1.4518477287E-02 - 5.1154617831E-03 4.0608710657E-03 6.3094393193E-03 - 4.2157778917E-03 2.5072721458E-03 1.4417899373E-02 - 9.7757054463E-03 5.6939634440E-03 1.5616140268E-02 - 1.4334656347E-02 1.3057769833E-02 1.1029209769E-02 - 1.8394768991E-02 1.8313708316E-02 3.0400780519E-02 - 3.3989424460E-03 -7.2056919497E-05 4.8084745380E-03 - 3.8946210252E-03 2.5735870865E-03 8.6866915564E-03 - 9.0122444412E-03 2.1864109321E-03 1.3209954442E-02 - 7.6152502287E-03 1.6379748931E-03 1.5004668138E-02 -:LATVEC_SCALE: 3.0960000000E+01 3.1315521545E+01 2.0877014363E+01 + -1.0141928766E-02 -8.3921435681E-03 -1.8174399042E-02 + -9.4336379271E-03 -6.7670023320E-03 -1.7852897697E-02 + -1.4562668374E-02 -8.8163314219E-03 -1.6009023431E-02 + -6.7253523384E-03 -5.0844949412E-03 -1.0507006905E-02 + -1.4258586150E-02 -9.0707972020E-03 -1.6077052256E-02 + -8.9270352530E-03 -1.3854044259E-02 -1.9152345429E-02 + 6.4727584061E-03 2.5571410960E-03 -1.4501664167E-02 + -1.2266772010E-02 -1.1171780620E-02 -2.4801278554E-02 + -1.6881770108E-02 -8.1835056452E-03 -1.5974897623E-02 + 4.7640833669E-03 -7.9219902885E-03 -7.8029759136E-05 + -4.2357257888E-03 -9.5026334629E-03 -4.2885060041E-03 + -2.9941793143E-03 -6.4794862174E-03 -1.1114444563E-02 + -1.0433384770E-02 -1.1598755374E-02 -1.5595035549E-02 + -1.7835026327E-02 -2.2998320822E-02 -1.6987342235E-02 + 4.7539111465E-03 -5.7424994483E-03 -1.0702016185E-03 + 6.9460300614E-05 -3.7880550491E-03 -5.4753054949E-03 + 2.2855571259E-03 -1.1645163692E-02 -1.0856263694E-02 + -1.9508265843E-04 -8.9753075045E-03 -3.2480638666E-03 + 2.2765842517E-03 1.2185754123E-02 8.8906090319E-03 + 6.2520044122E-03 1.5358286253E-02 1.0454676773E-02 + 4.8648082410E-03 1.3670145583E-02 1.7093783555E-02 + 6.5490903988E-03 1.1095257769E-02 1.1450977555E-02 + 5.1723879217E-03 1.3338129832E-02 1.3273564691E-02 + 5.1362602341E-03 1.2879932831E-02 8.8079401142E-03 + -3.8522405353E-03 3.3033961330E-03 6.1825983045E-03 + 1.0114393319E-02 1.7499832564E-02 1.1607829385E-02 + -1.7253052305E-03 8.1449603199E-03 1.4518482482E-02 + 5.1154588072E-03 4.0608689173E-03 6.3094446354E-03 + 4.2157740958E-03 2.5072692164E-03 1.4417904152E-02 + 9.7757025662E-03 5.6939610520E-03 1.5616143720E-02 + 1.4334651959E-02 1.3057766259E-02 1.1029213715E-02 + 1.8394764918E-02 1.8313703967E-02 3.0400782780E-02 + 3.3989389399E-03 -7.2059339410E-05 4.8084796371E-03 + 3.8946179380E-03 2.5735841058E-03 8.6866964302E-03 + 9.0122407614E-03 2.1864084351E-03 1.3209958826E-02 + 7.6152464419E-03 1.6379727327E-03 1.5004672100E-02 +:LATVEC_SCALE: 3.0960000000E+01 3.1315522072E+01 2.0877014715E+01 :STRIO: - -6.4376029834E-01 6.0140930533E-02 -8.6226871178E-02 - 6.0140930533E-02 -6.4462911998E-01 -1.1972428560E-01 - -8.6226871178E-02 -1.1972428560E-01 -5.9194012715E-01 + -6.4376027099E-01 6.0140912546E-02 -8.6226871019E-02 + 6.0140912546E-02 -6.4462908436E-01 -1.1972427917E-01 + -8.6226871019E-02 -1.1972427917E-01 -5.9194008957E-01 :STRESS: - -1.2745809645E+01 -5.2736985248E+00 -3.2923288393E+00 - -5.2736985248E+00 -6.6564369467E+00 -4.1235407910E+00 - -3.2923288393E+00 -4.1235407910E+00 -1.3527535767E+01 -:PRESIO: 6.2677651516E-01 -:PRES: 1.0976594120E+01 -:PRESIG: 6.4702242003E-01 + -1.2745805468E+01 -5.2736988467E+00 -3.2923276514E+00 + -5.2736988467E+00 -6.6564339389E+00 -4.1235398946E+00 + -3.2923276514E+00 -4.1235398946E+00 -1.3527532838E+01 +:PRESIO: 6.2677648164E-01 +:PRES: 1.0976590748E+01 +:PRESIG: 6.4702238500E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.8662663538E+02 9.8333370846E+00 +:TENST: -3.2430431119E+00 5.0765316021E-04 +:KENST: 4.5565050967E-03 4.5412974814E-05 +:FENST: -3.2475996170E+00 4.6276049903E-04 +:UENST: -3.2467097618E+00 4.7141776657E-04 +:TSENST: -8.8985528585E-04 8.7485838857E-06 +:AVGV: + 4.5396407171E-04 + 3.3563084106E-04 +:MAXV: + 6.9686844291E-04 + 5.8194278152E-04 :MIND: - 7.1904255453E+00 - 7.1964771209E+00 - 4.1611872811E+00 +Si - Si: 7.1904256100E+00 +Al - Al: 7.1964771219E+00 +Si - Al: 4.1611873288E+00 diff --git a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout index 12a879cb..6969af06 100644 --- a/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout +++ b/tests/Al18Si18_NPTNH_lat23/standard/Al18Si18_NPTNH_lat23.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:25:57 2023 * +* Start time: Tue Sep 5 12:00:22 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -56,6 +56,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -76,6 +77,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -106,32 +108,32 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 646.08 MB -Estimated memory per processor : 13.46 MB +Estimated total memory usage : 767.13 MB +Estimated memory per processor : 15.98 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 9.872E-02 2.714 -2 -3.2406418470E+00 3.992E-02 0.823 -3 -3.2446856712E+00 4.645E-02 0.802 -4 -3.2459046025E+00 4.127E-02 0.793 -5 -3.2465620714E+00 1.925E-02 0.792 -6 -3.2467316955E+00 2.319E-02 0.791 -7 -3.2468593143E+00 8.387E-03 0.796 -8 -3.2468780792E+00 4.768E-03 0.789 -9 -3.2468856999E+00 1.695E-03 0.781 -10 -3.2468866189E+00 1.542E-03 0.771 -11 -3.2468872352E+00 6.115E-04 0.773 -12 -3.2468873601E+00 1.742E-04 0.757 -13 -3.2468873818E+00 7.595E-05 3.460 -14 -3.2468873876E+00 3.609E-05 0.843 -15 -3.2468873887E+00 2.062E-05 0.729 -16 -3.2468873896E+00 8.002E-06 0.723 -17 -3.2468873894E+00 3.010E-06 0.712 -18 -3.2468873895E+00 1.583E-06 0.700 -19 -3.2468873896E+00 6.447E-07 0.696 -20 -3.2468873896E+00 4.271E-07 0.690 +1 -3.2223761380E+00 8.035E-02 2.007 +2 -3.2406418470E+00 3.204E-02 0.608 +3 -3.2446856712E+00 3.729E-02 0.610 +4 -3.2459046025E+00 3.314E-02 0.594 +5 -3.2465620714E+00 1.546E-02 0.598 +6 -3.2467316955E+00 1.864E-02 0.601 +7 -3.2468593143E+00 6.747E-03 0.602 +8 -3.2468780792E+00 3.830E-03 0.595 +9 -3.2468856999E+00 1.363E-03 0.590 +10 -3.2468866189E+00 1.239E-03 0.605 +11 -3.2468872352E+00 4.916E-04 0.576 +12 -3.2468873601E+00 1.401E-04 0.568 +13 -3.2468873818E+00 6.101E-05 0.556 +14 -3.2468873876E+00 2.899E-05 0.553 +15 -3.2468873887E+00 1.657E-05 0.564 +16 -3.2468873896E+00 6.431E-06 0.538 +17 -3.2468873894E+00 2.420E-06 1.534 +18 -3.2468873895E+00 1.273E-06 0.520 +19 -3.2468873896E+00 5.179E-07 0.514 +20 -3.2468873896E+00 3.431E-07 0.506 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -139,21 +141,21 @@ Total number of SCF: 20 Free energy per atom : -3.2468873896E+00 (Ha/atom) Total free energy : -1.1688794603E+02 (Ha) Band structure energy : -4.0134611980E+00 (Ha) -Exchange correlation energy : -4.7115100450E+01 (Ha) +Exchange correlation energy : -4.7115100449E+01 (Ha) Self and correction energy : -1.8563824223E+02 (Ha) -Entropy*kb*T : -3.2476338341E-02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3267457823E+01 (GPa) -Maximum stress : 1.5697144436E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 20.638 (sec) +Maximum stress : 1.5697144435E+01 (GPa) +Time for stress calculation : 0.158 (sec) +MD step time : 14.312 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 30.9764811509397 20.6509874339598 +LATVEC_SCALE: 30.96 30.9764811509362 20.6509874339575 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -165,20 +167,20 @@ Mesh spacing in z direction : 0.347677 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2466180359E+00 4.113E-02 0.818 -2 -3.2469082002E+00 1.211E-02 0.793 -3 -3.2469342309E+00 6.010E-03 0.786 -4 -3.2469431902E+00 1.524E-03 0.787 -5 -3.2469439405E+00 4.733E-04 0.768 -6 -3.2469440330E+00 2.866E-04 0.748 -7 -3.2469440538E+00 1.144E-04 0.773 -8 -3.2469440586E+00 4.720E-05 0.741 -9 -3.2469440599E+00 1.926E-05 0.730 -10 -3.2469440594E+00 1.012E-05 0.728 -11 -3.2469440597E+00 3.870E-06 0.717 -12 -3.2469440594E+00 1.680E-06 0.699 -13 -3.2469440596E+00 1.091E-06 0.699 -14 -3.2469440602E+00 4.061E-07 0.692 +1 -3.2466180359E+00 3.305E-02 0.621 +2 -3.2469082002E+00 9.732E-03 0.599 +3 -3.2469342309E+00 4.828E-03 0.595 +4 -3.2469431902E+00 1.224E-03 0.587 +5 -3.2469439405E+00 3.803E-04 0.607 +6 -3.2469440330E+00 2.303E-04 0.724 +7 -3.2469440538E+00 9.190E-05 0.558 +8 -3.2469440586E+00 3.793E-05 0.664 +9 -3.2469440599E+00 1.547E-05 0.668 +10 -3.2469440594E+00 8.134E-06 0.572 +11 -3.2469440597E+00 3.109E-06 0.541 +12 -3.2469440594E+00 1.349E-06 0.545 +13 -3.2469440596E+00 8.767E-07 0.515 +14 -3.2469440602E+00 3.264E-07 0.516 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -190,17 +192,17 @@ Exchange correlation energy : -4.7106099904E+01 (Ha) Self and correction energy : -1.8563825043E+02 (Ha) -Entropy*kb*T : -3.2434068920E-02 (Ha) Fermi level : 1.2892686814E-01 (Ha) -RMS force : 1.7384045695E-02 (Ha/Bohr) -Maximum force : 2.1373003613E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) +RMS force : 1.7384045696E-02 (Ha/Bohr) +Maximum force : 2.1373003614E-02 (Ha/Bohr) +Time for force calculation : 0.076 (sec) Pressure : 1.3157009621E+01 (GPa) Maximum stress : 1.5556504470E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 11.373 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 8.724 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.02317841982 20.6821189465467 +LATVEC_SCALE: 30.96 31.0231784198168 20.6821189465445 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -212,20 +214,20 @@ Mesh spacing in z direction : 0.348202 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467877466E+00 4.098E-02 0.817 -2 -3.2470759646E+00 1.220E-02 0.811 -3 -3.2471024597E+00 5.990E-03 0.807 -4 -3.2471114394E+00 1.538E-03 0.776 -5 -3.2471122092E+00 4.793E-04 0.766 -6 -3.2471123046E+00 2.899E-04 0.769 -7 -3.2471123262E+00 1.131E-04 0.743 -8 -3.2471123308E+00 4.726E-05 0.730 -9 -3.2471123326E+00 1.970E-05 0.728 -10 -3.2471123317E+00 9.975E-06 0.721 -11 -3.2471123323E+00 3.999E-06 0.718 -12 -3.2471123314E+00 1.774E-06 0.705 -13 -3.2471123324E+00 1.148E-06 0.687 -14 -3.2471123331E+00 4.184E-07 0.688 +1 -3.2467877466E+00 3.293E-02 0.621 +2 -3.2470759646E+00 9.807E-03 0.601 +3 -3.2471024597E+00 4.813E-03 0.775 +4 -3.2471114394E+00 1.236E-03 0.586 +5 -3.2471122092E+00 3.853E-04 0.576 +6 -3.2471123046E+00 2.330E-04 0.567 +7 -3.2471123262E+00 9.094E-05 0.593 +8 -3.2471123308E+00 3.802E-05 0.686 +9 -3.2471123326E+00 1.584E-05 0.553 +10 -3.2471123316E+00 8.016E-06 0.542 +11 -3.2471123323E+00 3.214E-06 0.542 +12 -3.2471123314E+00 1.426E-06 0.557 +13 -3.2471123324E+00 9.224E-07 0.515 +14 -3.2471123331E+00 3.368E-07 0.518 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -238,16 +240,16 @@ Self and correction energy : -1.8563827405E+02 (Ha) -Entropy*kb*T : -3.2370097992E-02 (Ha) Fermi level : 1.2806559889E-01 (Ha) RMS force : 1.7263844472E-02 (Ha/Bohr) -Maximum force : 2.3637171745E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) +Maximum force : 2.3637171743E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) Pressure : 1.2840996276E+01 (GPa) Maximum stress : 1.5151351092E+01 (GPa) -Time for stress calculation : 0.208 (sec) -MD step time : 10.990 (sec) +Time for stress calculation : 0.162 (sec) +MD step time : 8.644 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.0921715532284 20.7281143688189 +LATVEC_SCALE: 30.96 31.0921715532184 20.7281143688123 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -259,17 +261,17 @@ Mesh spacing in z direction : 0.348976 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2473542837E+00 3.557E-03 0.787 -2 -3.2473549099E+00 2.503E-03 0.748 -3 -3.2473549728E+00 4.766E-04 0.744 -4 -3.2473549891E+00 7.539E-05 0.735 -5 -3.2473549906E+00 4.938E-05 0.721 -6 -3.2473549913E+00 2.253E-05 0.725 -7 -3.2473549919E+00 6.496E-06 0.737 -8 -3.2473549916E+00 4.310E-06 0.698 -9 -3.2473549916E+00 1.263E-06 0.700 -10 -3.2473549908E+00 7.682E-07 0.689 -11 -3.2473549917E+00 3.592E-07 0.732 +1 -3.2473542837E+00 2.860E-03 0.575 +2 -3.2473549099E+00 2.012E-03 0.564 +3 -3.2473549728E+00 3.832E-04 0.560 +4 -3.2473549891E+00 6.060E-05 0.554 +5 -3.2473549906E+00 3.969E-05 0.546 +6 -3.2473549913E+00 1.811E-05 0.545 +7 -3.2473549919E+00 5.232E-06 0.538 +8 -3.2473549916E+00 3.469E-06 0.533 +9 -3.2473549916E+00 1.017E-06 0.523 +10 -3.2473549908E+00 6.191E-07 0.514 +11 -3.2473549917E+00 2.893E-07 0.527 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -283,15 +285,15 @@ Self and correction energy : -1.8563830853E+02 (Ha) Fermi level : 1.2680776217E-01 (Ha) RMS force : 1.7122543737E-02 (Ha/Bohr) Maximum force : 2.5873540387E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) +Time for force calculation : 0.075 (sec) Pressure : 1.2379197197E+01 (GPa) Maximum stress : 1.4670745073E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.530 (sec) +Time for stress calculation : 0.163 (sec) +MD step time : 6.383 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.1717169279307 20.7811446186205 +LATVEC_SCALE: 30.96 31.1717169279177 20.7811446186118 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -303,40 +305,39 @@ Mesh spacing in z direction : 0.349869 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2476207326E+00 6.511E-03 0.771 -2 -3.2476215249E+00 4.621E-03 0.749 -3 -3.2476216658E+00 5.306E-04 0.772 -4 -3.2476216969E+00 1.334E-04 0.738 -5 -3.2476217005E+00 7.026E-05 0.732 -6 -3.2476217014E+00 4.543E-05 0.747 -7 -3.2476217011E+00 1.123E-05 0.716 -8 -3.2476217012E+00 4.643E-06 0.719 -9 -3.2476217019E+00 2.140E-06 0.697 -10 -3.2476217009E+00 9.889E-07 0.691 -11 -3.2476217019E+00 5.897E-07 0.681 -12 -3.2476217023E+00 2.067E-07 0.688 -Total number of SCF: 12 +1 -3.2476207326E+00 5.236E-03 0.577 +2 -3.2476215249E+00 3.716E-03 0.609 +3 -3.2476216658E+00 4.267E-04 0.567 +4 -3.2476216969E+00 1.073E-04 0.575 +5 -3.2476217005E+00 5.650E-05 0.547 +6 -3.2476217014E+00 3.653E-05 0.538 +7 -3.2476217011E+00 9.047E-06 0.544 +8 -3.2476217012E+00 3.734E-06 0.531 +9 -3.2476217019E+00 1.725E-06 0.521 +10 -3.2476217009E+00 7.964E-07 0.511 +11 -3.2476217019E+00 4.748E-07 0.507 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2476217023E+00 (Ha/atom) -Total free energy : -1.1691438128E+02 (Ha) -Band structure energy : -4.3271790083E+00 (Ha) -Exchange correlation energy : -4.6998830198E+01 (Ha) +Free energy per atom : -3.2476217019E+00 (Ha/atom) +Total free energy : -1.1691438127E+02 (Ha) +Band structure energy : -4.3271809941E+00 (Ha) +Exchange correlation energy : -4.6998830916E+01 (Ha) Self and correction energy : -1.8563834788E+02 (Ha) --Entropy*kb*T : -3.2096295192E-02 (Ha) -Fermi level : 1.2538015245E-01 (Ha) -RMS force : 1.7052085333E-02 (Ha/Bohr) -Maximum force : 2.8108663486E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.1856288088E+01 (GPa) -Maximum stress : 1.4241428465E+01 (GPa) -Time for stress calculation : 0.210 (sec) -MD step time : 9.222 (sec) +-Entropy*kb*T : -3.2096294514E-02 (Ha) +Fermi level : 1.2538013065E-01 (Ha) +RMS force : 1.7052096644E-02 (Ha/Bohr) +Maximum force : 2.8108566221E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : 1.1856297481E+01 (GPa) +Maximum stress : 1.4241437337E+01 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 6.429 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.2482645609425 20.8321763739617 +LATVEC_SCALE: 30.96 31.2482648072382 20.8321765381588 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -348,39 +349,39 @@ Mesh spacing in z direction : 0.350728 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2478612206E+00 7.169E-03 0.771 -2 -3.2478620827E+00 5.068E-03 0.744 -3 -3.2478622608E+00 5.295E-04 0.749 -4 -3.2478622862E+00 1.203E-04 0.755 -5 -3.2478622881E+00 6.926E-05 0.724 -6 -3.2478622891E+00 3.488E-05 0.723 -7 -3.2478622900E+00 9.049E-06 0.728 -8 -3.2478622889E+00 4.199E-06 0.708 -9 -3.2478622894E+00 2.229E-06 0.696 -10 -3.2478622888E+00 1.058E-06 0.683 -11 -3.2478622891E+00 4.420E-07 0.686 +1 -3.2478612216E+00 5.767E-03 0.580 +2 -3.2478620835E+00 4.077E-03 0.562 +3 -3.2478622616E+00 4.251E-04 0.568 +4 -3.2478622871E+00 9.677E-05 0.553 +5 -3.2478622889E+00 5.577E-05 0.541 +6 -3.2478622899E+00 2.809E-05 0.562 +7 -3.2478622908E+00 7.301E-06 0.543 +8 -3.2478622897E+00 3.387E-06 0.544 +9 -3.2478622902E+00 1.800E-06 0.536 +10 -3.2478622897E+00 8.529E-07 0.510 +11 -3.2478622899E+00 3.563E-07 0.531 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2478622891E+00 (Ha/atom) -Total free energy : -1.1692304241E+02 (Ha) -Band structure energy : -4.4396585919E+00 (Ha) -Exchange correlation energy : -4.6957111539E+01 (Ha) +Free energy per atom : -3.2478622899E+00 (Ha/atom) +Total free energy : -1.1692304244E+02 (Ha) +Band structure energy : -4.4396589453E+00 (Ha) +Exchange correlation energy : -4.6957111403E+01 (Ha) Self and correction energy : -1.8563838543E+02 (Ha) --Entropy*kb*T : -3.1910403687E-02 (Ha) -Fermi level : 1.2403010527E-01 (Ha) -RMS force : 1.7096065927E-02 (Ha/Bohr) -Maximum force : 3.0360251666E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.1363903284E+01 (GPa) -Maximum stress : 1.3830406955E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.482 (sec) +-Entropy*kb*T : -3.1910403074E-02 (Ha) +Fermi level : 1.2403010099E-01 (Ha) +RMS force : 1.7096065714E-02 (Ha/Bohr) +Maximum force : 3.0360251618E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : 1.1363901675E+01 (GPa) +Maximum stress : 1.3830405575E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.434 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3087962365546 20.8725308243697 +LATVEC_SCALE: 30.96 31.3087966876815 20.872531125121 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -392,40 +393,40 @@ Mesh spacing in z direction : 0.351407 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480356232E+00 7.234E-03 0.767 -2 -3.2480363954E+00 5.124E-03 0.755 -3 -3.2480365731E+00 5.024E-04 0.757 -4 -3.2480366021E+00 1.338E-04 0.752 -5 -3.2480366049E+00 7.164E-05 0.726 -6 -3.2480366060E+00 4.299E-05 0.739 -7 -3.2480366063E+00 9.689E-06 0.727 -8 -3.2480366059E+00 5.158E-06 0.699 -9 -3.2480366065E+00 2.202E-06 0.695 -10 -3.2480366048E+00 1.217E-06 0.683 -11 -3.2480366056E+00 6.436E-07 0.682 -12 -3.2480366066E+00 1.852E-07 0.683 +1 -3.2480356242E+00 5.822E-03 0.587 +2 -3.2480363969E+00 4.124E-03 0.581 +3 -3.2480365745E+00 4.052E-04 0.569 +4 -3.2480366036E+00 1.076E-04 0.554 +5 -3.2480366063E+00 5.760E-05 0.546 +6 -3.2480366073E+00 3.458E-05 0.538 +7 -3.2480366077E+00 7.807E-06 0.559 +8 -3.2480366073E+00 4.159E-06 0.524 +9 -3.2480366080E+00 1.775E-06 0.521 +10 -3.2480366063E+00 9.787E-07 0.512 +11 -3.2480366071E+00 5.187E-07 0.506 +12 -3.2480366080E+00 1.498E-07 0.531 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480366066E+00 (Ha/atom) -Total free energy : -1.1692931784E+02 (Ha) -Band structure energy : -4.5282424064E+00 (Ha) -Exchange correlation energy : -4.6924335361E+01 (Ha) +Free energy per atom : -3.2480366080E+00 (Ha/atom) +Total free energy : -1.1692931789E+02 (Ha) +Band structure energy : -4.5282430662E+00 (Ha) +Exchange correlation energy : -4.6924335115E+01 (Ha) Self and correction energy : -1.8563841455E+02 (Ha) --Entropy*kb*T : -3.1749945775E-02 (Ha) -Fermi level : 1.2298129521E-01 (Ha) -RMS force : 1.7237477652E-02 (Ha/Bohr) -Maximum force : 3.2642395542E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.0983858997E+01 (GPa) -Maximum stress : 1.3509470497E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 9.176 (sec) +-Entropy*kb*T : -3.1749944607E-02 (Ha) +Fermi level : 1.2298128733E-01 (Ha) +RMS force : 1.7237477745E-02 (Ha/Bohr) +Maximum force : 3.2642394634E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.0983856115E+01 (GPa) +Maximum stress : 1.3509467994E+01 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 6.930 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3430688359132 20.8953792239421 +LATVEC_SCALE: 30.96 31.343069415195 20.89537961013 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -437,39 +438,39 @@ Mesh spacing in z direction : 0.351792 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2481175947E+00 6.667E-03 0.763 -2 -3.2481181433E+00 4.760E-03 0.750 -3 -3.2481182975E+00 3.472E-04 0.752 -4 -3.2481183214E+00 1.164E-04 0.734 -5 -3.2481183228E+00 5.941E-05 0.722 -6 -3.2481183247E+00 3.777E-05 0.723 -7 -3.2481183252E+00 7.977E-06 0.738 -8 -3.2481183237E+00 4.383E-06 0.705 -9 -3.2481183246E+00 1.714E-06 0.702 -10 -3.2481183241E+00 8.749E-07 0.692 -11 -3.2481183242E+00 4.102E-07 0.700 +1 -3.2481175964E+00 5.366E-03 0.589 +2 -3.2481181450E+00 3.831E-03 0.565 +3 -3.2481182993E+00 2.795E-04 0.566 +4 -3.2481183233E+00 9.368E-05 0.578 +5 -3.2481183247E+00 4.783E-05 0.565 +6 -3.2481183265E+00 3.043E-05 0.543 +7 -3.2481183271E+00 6.439E-06 0.535 +8 -3.2481183255E+00 3.533E-06 0.529 +9 -3.2481183264E+00 1.383E-06 0.523 +10 -3.2481183253E+00 7.083E-07 0.516 +11 -3.2481183261E+00 3.243E-07 0.505 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2481183242E+00 (Ha/atom) -Total free energy : -1.1693225967E+02 (Ha) -Band structure energy : -4.5782967948E+00 (Ha) -Exchange correlation energy : -4.6905987588E+01 (Ha) +Free energy per atom : -3.2481183261E+00 (Ha/atom) +Total free energy : -1.1693225974E+02 (Ha) +Band structure energy : -4.5782975852E+00 (Ha) +Exchange correlation energy : -4.6905987262E+01 (Ha) Self and correction energy : -1.8563843007E+02 (Ha) --Entropy*kb*T : -3.1657034966E-02 (Ha) -Fermi level : 1.2240040731E-01 (Ha) -RMS force : 1.7427758079E-02 (Ha/Bohr) -Maximum force : 3.4977696458E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.0776396598E+01 (GPa) -Maximum stress : 1.3335660472E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.492 (sec) +-Entropy*kb*T : -3.1657033408E-02 (Ha) +Fermi level : 1.2240039778E-01 (Ha) +RMS force : 1.7427758833E-02 (Ha/Bohr) +Maximum force : 3.4977698314E-02 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : 1.0776392801E+01 (GPa) +Maximum stress : 1.3335657093E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.417 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3453742265347 20.8969161510232 +LATVEC_SCALE: 30.96 31.3453748316052 20.8969165544035 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -481,39 +482,39 @@ Mesh spacing in z direction : 0.351818 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2480937708E+00 5.659E-03 0.771 -2 -3.2480943619E+00 3.990E-03 0.758 -3 -3.2480944613E+00 6.221E-04 0.751 -4 -3.2480944794E+00 1.033E-04 0.734 -5 -3.2480944810E+00 5.834E-05 0.727 -6 -3.2480944818E+00 2.964E-05 0.718 -7 -3.2480944820E+00 7.610E-06 0.721 -8 -3.2480944818E+00 3.319E-06 0.709 -9 -3.2480944822E+00 1.391E-06 0.723 -10 -3.2480944810E+00 7.330E-07 0.686 -11 -3.2480944821E+00 3.318E-07 0.678 +1 -3.2480937727E+00 4.555E-03 0.577 +2 -3.2480943638E+00 3.212E-03 0.564 +3 -3.2480944632E+00 5.007E-04 0.567 +4 -3.2480944813E+00 8.318E-05 0.552 +5 -3.2480944829E+00 4.695E-05 0.551 +6 -3.2480944838E+00 2.385E-05 0.562 +7 -3.2480944840E+00 6.126E-06 0.537 +8 -3.2480944837E+00 2.672E-06 0.529 +9 -3.2480944842E+00 1.119E-06 0.519 +10 -3.2480944830E+00 5.905E-07 0.508 +11 -3.2480944840E+00 2.672E-07 0.502 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2480944821E+00 (Ha/atom) -Total free energy : -1.1693140136E+02 (Ha) -Band structure energy : -4.5817650870E+00 (Ha) -Exchange correlation energy : -4.6905091941E+01 (Ha) +Free energy per atom : -3.2480944840E+00 (Ha/atom) +Total free energy : -1.1693140142E+02 (Ha) +Band structure energy : -4.5817659678E+00 (Ha) +Exchange correlation energy : -4.6905091611E+01 (Ha) Self and correction energy : -1.8563842911E+02 (Ha) --Entropy*kb*T : -3.1653739547E-02 (Ha) -Fermi level : 1.2237719712E-01 (Ha) -RMS force : 1.7628627892E-02 (Ha/Bohr) -Maximum force : 3.7405453216E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) -Pressure : 1.0773560766E+01 (GPa) -Maximum stress : 1.3341155610E+01 (GPa) -Time for stress calculation : 0.208 (sec) -MD step time : 8.489 (sec) +-Entropy*kb*T : -3.1653737929E-02 (Ha) +Fermi level : 1.2237718664E-01 (Ha) +RMS force : 1.7628628244E-02 (Ha/Bohr) +Maximum force : 3.7405451324E-02 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : 1.0773556929E+01 (GPa) +Maximum stress : 1.3341152248E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 6.396 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.96 31.3155215449259 20.8770143632839 +LATVEC_SCALE: 30.96 31.3155220719111 20.8770147146074 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -525,39 +526,39 @@ Mesh spacing in z direction : 0.351483 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2479633966E+00 4.809E-03 0.765 -2 -3.2479638866E+00 3.419E-03 0.773 -3 -3.2479639611E+00 3.681E-04 0.745 -4 -3.2479639808E+00 9.598E-05 0.736 -5 -3.2479639823E+00 5.386E-05 0.723 -6 -3.2479639829E+00 3.213E-05 0.715 -7 -3.2479639832E+00 6.073E-06 0.736 -8 -3.2479639836E+00 3.724E-06 0.697 -9 -3.2479639832E+00 1.537E-06 0.698 -10 -3.2479639825E+00 7.357E-07 0.673 -11 -3.2479639841E+00 4.381E-07 0.681 +1 -3.2479633983E+00 3.870E-03 0.574 +2 -3.2479638883E+00 2.751E-03 0.561 +3 -3.2479639628E+00 2.963E-04 0.568 +4 -3.2479639825E+00 7.724E-05 0.556 +5 -3.2479639840E+00 4.334E-05 0.546 +6 -3.2479639846E+00 2.585E-05 0.542 +7 -3.2479639849E+00 4.888E-06 0.545 +8 -3.2479639853E+00 2.997E-06 0.526 +9 -3.2479639849E+00 1.237E-06 0.522 +10 -3.2479639842E+00 5.922E-07 0.506 +11 -3.2479639858E+00 3.528E-07 0.503 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2479639841E+00 (Ha/atom) -Total free energy : -1.1692670343E+02 (Ha) -Band structure energy : -4.5383922048E+00 (Ha) -Exchange correlation energy : -4.6921753118E+01 (Ha) +Free energy per atom : -3.2479639858E+00 (Ha/atom) +Total free energy : -1.1692670349E+02 (Ha) +Band structure energy : -4.5383929730E+00 (Ha) +Exchange correlation energy : -4.6921752830E+01 (Ha) Self and correction energy : -1.8563841151E+02 (Ha) --Entropy*kb*T : -3.1740769139E-02 (Ha) -Fermi level : 1.2291463343E-01 (Ha) -RMS force : 1.7838727667E-02 (Ha/Bohr) -Maximum force : 3.9974578105E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) -Pressure : 1.0976594120E+01 (GPa) -Maximum stress : 1.3527535767E+01 (GPa) -Time for stress calculation : 0.233 (sec) -MD step time : 8.475 (sec) +-Entropy*kb*T : -3.1740767755E-02 (Ha) +Fermi level : 1.2291462425E-01 (Ha) +RMS force : 1.7838727733E-02 (Ha/Bohr) +Maximum force : 3.9974575957E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : 1.0976590748E+01 (GPa) +Maximum stress : 1.3527532838E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.349 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 103.946 sec +Total walltime : 77.081 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd index aa6b943f..c088f0d2 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd @@ -15,27 +15,30 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 19.28 +:MDTM: 14.84 :TEL: 1000 :TIO: 1000 -:TEN: -3.2422551564E+00 +:TEN: -3.2422551573E+00 :KEN: 4.6182668634E-03 :KENIG: 4.7502173452E-03 -:FEN: -3.2468734233E+00 -:UEN: -3.2459708621E+00 -:TSEN: -9.0256117350E-04 +:FEN: -3.2468734241E+00 +:UEN: -3.2459708634E+00 +:TSEN: -9.0256070747E-04 +:NPT_NP_HAMIL: 8.9054863607E-82 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,1288 +114,1427 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1952084883E-02 -8.2689283365E-03 -1.2342849833E-02 - -1.1927378675E-02 -8.2571310431E-03 -1.2361470644E-02 - -1.2076137806E-02 -8.3943356739E-03 -1.2283138349E-02 - -1.2087199603E-02 -8.2096189502E-03 -1.2302265398E-02 - -1.2085716576E-02 -8.2286655617E-03 -1.2338908641E-02 - -1.2193776172E-02 -8.3003858028E-03 -1.2224991708E-02 - -1.1236558371E-02 -9.1340323168E-03 -1.3294953121E-02 - -1.1190725962E-02 -9.0812816069E-03 -1.3288386547E-02 - -1.1313402700E-02 -9.1955518968E-03 -1.3185905767E-02 - -5.2360953079E-03 -1.3372614745E-02 -5.5778958164E-03 - -5.2486398289E-03 -1.3383217725E-02 -5.6229352413E-03 - -5.3525990889E-03 -1.3485346928E-02 -5.5142468380E-03 - -5.4009917357E-03 -1.3337646554E-02 -5.5668103640E-03 - -5.3809215863E-03 -1.3317509917E-02 -5.5760750422E-03 - -5.4842838191E-03 -1.3404114962E-02 -5.4563554509E-03 - -4.5148316589E-03 -1.4216464541E-02 -6.5172177775E-03 - -4.4844696956E-03 -1.4181021834E-02 -6.5301215954E-03 - -4.6284894236E-03 -1.4321180685E-02 -6.4505873598E-03 - 5.6896645245E-03 1.3191751536E-02 6.0328870225E-03 - 5.8055770282E-03 1.3309888379E-02 5.9460936978E-03 - 5.7438740515E-03 1.3247981719E-02 6.0466062892E-03 - 4.9686822219E-03 1.4021874788E-02 6.9275905286E-03 - 5.1005217004E-03 1.4148527138E-02 6.8566473564E-03 - 4.9884076135E-03 1.4034248563E-02 6.9185267516E-03 - 5.7548104520E-03 1.3243193836E-02 6.0938115272E-03 - 5.8408574864E-03 1.3311246741E-02 5.9687854614E-03 - 5.7563633223E-03 1.3236889185E-02 6.0561214644E-03 - 1.1521378884E-02 8.3680867271E-03 1.1893687246E-02 - 1.1660205532E-02 8.5078873589E-03 1.1828293592E-02 - 1.1554350698E-02 8.4050906839E-03 1.1893737436E-02 - 1.0829558793E-02 9.2210938462E-03 1.2808331246E-02 - 1.0917476160E-02 9.3097557120E-03 1.2692959025E-02 - 1.0820707329E-02 9.2131984607E-03 1.2764637453E-02 - 1.1567555933E-02 8.3923810000E-03 1.1933530063E-02 - 1.1665475092E-02 8.4924322939E-03 1.1832541003E-02 - 1.1608836073E-02 8.4335211124E-03 1.1940328332E-02 + -1.1952002851E-02 -8.2688740600E-03 -1.2342690968E-02 + -1.1927253270E-02 -8.2570019133E-03 -1.2361453895E-02 + -1.2076194022E-02 -8.3945386334E-03 -1.2283136590E-02 + -1.2087123626E-02 -8.2094224800E-03 -1.2302192279E-02 + -1.2085760127E-02 -8.2289348648E-03 -1.2338848426E-02 + -1.2193730245E-02 -8.3002113386E-03 -1.2224964728E-02 + -1.1236548482E-02 -9.1342911398E-03 -1.3294992280E-02 + -1.1190673764E-02 -9.0809986427E-03 -1.3288317879E-02 + -1.1313489165E-02 -9.1954994682E-03 -1.3185771322E-02 + -5.2361265726E-03 -1.3372477469E-02 -5.5778559813E-03 + -5.2485931258E-03 -1.3382993885E-02 -5.6230110655E-03 + -5.3525319930E-03 -1.3485490828E-02 -5.5142638347E-03 + -5.4009889947E-03 -1.3337400582E-02 -5.5668278028E-03 + -5.3808621947E-03 -1.3317750348E-02 -5.5760147584E-03 + -5.4842864344E-03 -1.3403929686E-02 -5.4563460922E-03 + -4.5148351667E-03 -1.4216684704E-02 -6.5172549153E-03 + -4.4844639938E-03 -1.4180780988E-02 -6.5302476552E-03 + -4.6285018145E-03 -1.4321034009E-02 -6.4506424219E-03 + 5.6896783084E-03 1.3191806960E-02 6.0330212185E-03 + 5.8055620669E-03 1.3309824787E-02 5.9460755952E-03 + 5.7438770333E-03 1.3247844572E-02 6.0466560189E-03 + 4.9686461085E-03 1.4021831150E-02 6.9276324783E-03 + 5.1005031006E-03 1.4148532610E-02 6.8566469220E-03 + 4.9883202791E-03 1.4034163270E-02 6.9185808958E-03 + 5.7547818352E-03 1.3243034510E-02 6.0937276177E-03 + 5.8409249761E-03 1.3311261574E-02 5.9687252020E-03 + 5.7562998355E-03 1.3236809944E-02 6.0560867653E-03 + 1.1521395867E-02 8.3682180103E-03 1.1893703985E-02 + 1.1660258869E-02 8.5078526543E-03 1.1828197744E-02 + 1.1554238949E-02 8.4049634198E-03 1.1893754675E-02 + 1.0829534459E-02 9.2210353819E-03 1.2808294499E-02 + 1.0917498106E-02 9.3098275148E-03 1.2692969480E-02 + 1.0820600711E-02 9.2131297426E-03 1.2764496181E-02 + 1.1567576311E-02 8.3922600758E-03 1.1933423652E-02 + 1.1665445149E-02 8.4924088531E-03 1.1832436326E-02 + 1.1608823876E-02 8.4335100109E-03 1.1940403637E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5695387966E+01 -5.1698081934E+00 -3.8880854875E+00 - -5.1698081934E+00 -8.7221909195E+00 -4.6761056125E+00 - -3.8880854875E+00 -4.6761056125E+00 -1.5374315904E+01 + -1.5695363189E+01 -5.1698104078E+00 -3.8880853188E+00 + -5.1698104078E+00 -8.7221650542E+00 -4.6761079626E+00 + -3.8880853188E+00 -4.6761079626E+00 -1.5374291311E+01 :PRESIO: 6.5932011013E-01 -:PRES: 1.3263964930E+01 +:PRES: 1.3263939851E+01 :PRESIG: 6.7815782756E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 1.0000000000E+03 0.0000000000E+00 +:TENST: -3.2422551573E+00 0.0000000000E+00 +:KENST: 4.6182668634E-03 0.0000000000E+00 +:FENST: -3.2468734241E+00 0.0000000000E+00 +:UENST: -3.2459708634E+00 0.0000000000E+00 +:TSENST: -9.0256070747E-04 0.0000000000E+00 +:AVGV: + 4.6280540758E-04 + 3.3360644701E-04 +:MAXV: + 6.9176537131E-04 + 6.5417578524E-04 :MIND: - 7.2243685620E+00 - 7.2243685620E+00 - 4.2720873613E+00 +Si - Si: 7.2243685620E+00 +Al - Al: 7.2243685620E+00 +Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 11.49 +:MDTM: 9.37 :TEL: 1000 -:TIO: 998.912045458706 -:TEN: -3.2422552455E+00 -:KEN: 4.6132423990E-03 -:KENIG: 4.7450493247E-03 -:FEN: -3.2468684879E+00 +:TIO: 998.912075886134 +:TEN: -3.2422552453E+00 +:KEN: 4.6132425395E-03 +:KENIG: 4.7450494692E-03 +:FEN: -3.2468684878E+00 :UEN: -3.2459666952E+00 -:TSEN: -9.0179268799E-04 +:TSEN: -9.0179268691E-04 +:NPT_NP_HAMIL: 0.0000000000E+00 :R: - 1.0828748287E-01 1.1668661651E-01 1.2883722109E-01 - 5.2683379538E+00 5.2665576652E+00 1.2973154618E-01 - 1.0436372485E+01 1.0424251172E+01 1.2028282446E-01 - 1.0457903299E-01 5.2621551967E+00 5.2735669855E+00 - 5.2711756975E+00 1.0427900080E+01 5.2783205092E+00 - 1.0427010619E+01 1.5588586438E+01 5.2780240429E+00 - 9.9258755191E-02 1.0427299697E+01 1.0452129984E+01 - 5.2683892161E+00 1.5595136490E+01 1.0453587117E+01 - 1.0434197696E+01 2.0749298246E+01 1.0450766868E+01 - 5.2117210602E+00 1.0847453665E-01 5.2252249630E+00 - 1.0376618321E+01 5.2685523539E+00 5.2287793849E+00 - 1.5538602096E+01 1.0423983263E+01 5.2372834621E+00 - 5.2231380931E+00 5.2631514790E+00 1.0391562617E+01 - 1.0385392044E+01 1.0427229511E+01 1.0386621766E+01 - 1.5529505105E+01 1.5590867195E+01 1.0383789090E+01 - 5.2175476274E+00 1.0424468101E+01 1.5556903019E+01 - 1.0372717631E+01 1.5600439994E+01 1.5557260621E+01 - 1.5535862832E+01 2.0754812965E+01 1.5552658245E+01 - 2.5820793056E+00 2.5819884599E+00 2.5823804548E+00 - 7.7372488272E+00 7.7397835013E+00 2.5791130404E+00 - 1.2903911244E+01 1.2895671854E+01 2.5717840099E+00 - 2.5779070253E+00 7.7334288027E+00 7.7316593919E+00 - 7.7386249411E+00 1.2892138282E+01 7.7376198813E+00 - 1.2896313942E+01 1.8056475352E+01 7.7331729965E+00 - 2.5827780449E+00 1.2909124932E+01 1.2907764976E+01 - 7.7311405717E+00 1.8063854058E+01 1.2905638691E+01 - 1.2903863621E+01 2.3222385103E+01 1.2899804959E+01 - 7.6888570347E+00 2.5763613607E+00 7.6937999516E+00 - 1.2852661555E+01 7.7374078077E+00 7.6896689682E+00 - 1.8006046228E+01 1.2903280846E+01 7.6918233590E+00 - 7.6873812806E+00 7.7346087978E+00 1.2845058706E+01 - 1.2846609076E+01 1.2888059830E+01 1.2834921002E+01 - 1.8011462406E+01 1.8060482559E+01 1.2849581197E+01 - 7.6922335647E+00 1.2905238958E+01 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- 4.1311981511E+00 +Si - Si: 7.1139027043E+00 +Al - Al: 7.1566688457E+00 +Si - Al: 4.1311981371E+00 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout index 2f3f7c27..6265c465 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:23:42 2023 * +* Start time: Tue Sep 5 13:57:01 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -54,6 +54,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -106,55 +108,54 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 1012.04 MB -Estimated memory per processor : 10.54 MB +Estimated total memory usage : 1.17 GB +Estimated memory per processor : 12.52 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 8.759E-02 2.825 -2 -3.2411300735E+00 4.274E-02 0.850 -3 -3.2448644362E+00 4.915E-02 0.855 -4 -3.2459869009E+00 3.775E-02 0.813 -5 -3.2465961931E+00 1.610E-02 0.809 -6 -3.2467122531E+00 2.572E-02 0.805 -7 -3.2468458114E+00 8.734E-03 0.836 -8 -3.2468526665E+00 9.116E-03 0.786 -9 -3.2468713044E+00 1.642E-03 0.852 -10 -3.2468728085E+00 8.498E-04 0.790 -11 -3.2468729941E+00 1.258E-03 0.789 -12 -3.2468733809E+00 1.742E-04 0.803 -13 -3.2468734125E+00 8.185E-05 0.803 -14 -3.2468734211E+00 4.756E-05 0.755 -15 -3.2468734238E+00 2.675E-05 0.793 -16 -3.2468734246E+00 1.066E-05 0.754 -17 -3.2468734249E+00 4.426E-06 0.736 -18 -3.2468734251E+00 2.560E-06 0.752 -19 -3.2468734252E+00 8.782E-07 0.699 -20 -3.2468734241E+00 5.876E-07 0.703 -21 -3.2468734233E+00 2.636E-07 0.747 -Total number of SCF: 21 +1 -3.2218586983E+00 7.146E-02 2.186 +2 -3.2411300735E+00 3.430E-02 0.700 +3 -3.2448644362E+00 3.946E-02 0.689 +4 -3.2459869009E+00 3.031E-02 0.685 +5 -3.2465961931E+00 1.294E-02 0.686 +6 -3.2467122531E+00 2.068E-02 0.689 +7 -3.2468458114E+00 7.018E-03 0.685 +8 -3.2468526665E+00 7.323E-03 0.622 +9 -3.2468713044E+00 1.320E-03 0.654 +10 -3.2468728085E+00 6.838E-04 0.641 +11 -3.2468729941E+00 1.011E-03 0.685 +12 -3.2468733809E+00 1.405E-04 0.616 +13 -3.2468734125E+00 6.576E-05 0.632 +14 -3.2468734211E+00 3.822E-05 0.634 +15 -3.2468734238E+00 2.150E-05 0.597 +16 -3.2468734246E+00 8.566E-06 0.627 +17 -3.2468734249E+00 3.560E-06 0.572 +18 -3.2468734251E+00 2.057E-06 0.595 +19 -3.2468734252E+00 7.085E-07 0.606 +20 -3.2468734241E+00 4.722E-07 0.526 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468734233E+00 (Ha/atom) -Total free energy : -1.1688744324E+02 (Ha) -Band structure energy : -4.0126489503E+00 (Ha) -Exchange correlation energy : -4.7115259995E+01 (Ha) +Free energy per atom : -3.2468734241E+00 (Ha/atom) +Total free energy : -1.1688744327E+02 (Ha) +Band structure energy : -4.0126458888E+00 (Ha) +Exchange correlation energy : -4.7115258674E+01 (Ha) Self and correction energy : -1.8563761237E+02 (Ha) --Entropy*kb*T : -3.2492202246E-02 (Ha) -Fermi level : 1.2923878857E-01 (Ha) -RMS force : 1.7434784057E-02 (Ha/Bohr) -Maximum force : 1.9658244298E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) -Pressure : 1.3263964930E+01 (GPa) -Maximum stress : 1.5695387966E+01 (GPa) -Time for stress calculation : 0.207 (sec) -MD step time : 19.283 (sec) +-Entropy*kb*T : -3.2492185469E-02 (Ha) +Fermi level : 1.2923881918E-01 (Ha) +RMS force : 1.7434732139E-02 (Ha/Bohr) +Maximum force : 1.9658385390E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3263939851E+01 (GPa) +Maximum stress : 1.5695363189E+01 (GPa) +Time for stress calculation : 0.159 (sec) +MD step time : 14.839 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9603676946888 30.9603676946888 20.6402451297925 +LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.6402451249289 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -166,42 +167,42 @@ Mesh spacing in z direction : 0.297854 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465434439E+00 4.109E-02 0.838 -2 -3.2468325732E+00 1.214E-02 0.818 -3 -3.2468586171E+00 6.022E-03 0.860 -4 -3.2468676113E+00 1.525E-03 0.822 -5 -3.2468683674E+00 4.714E-04 0.843 -6 -3.2468684607E+00 2.877E-04 0.777 -7 -3.2468684821E+00 1.156E-04 0.753 -8 -3.2468684872E+00 4.794E-05 0.809 -9 -3.2468684878E+00 1.938E-05 0.780 -10 -3.2468684879E+00 1.022E-05 0.740 -11 -3.2468684879E+00 3.988E-06 0.721 -12 -3.2468684879E+00 1.691E-06 0.700 -13 -3.2468684879E+00 1.085E-06 0.747 -14 -3.2468684879E+00 4.156E-07 0.733 +1 -3.2465435114E+00 3.302E-02 0.714 +2 -3.2468325683E+00 9.750E-03 0.693 +3 -3.2468586161E+00 4.837E-03 0.682 +4 -3.2468676110E+00 1.225E-03 0.685 +5 -3.2468683673E+00 3.786E-04 0.663 +6 -3.2468684607E+00 2.312E-04 0.690 +7 -3.2468684820E+00 9.284E-05 0.596 +8 -3.2468684871E+00 3.850E-05 0.646 +9 -3.2468684877E+00 1.557E-05 0.584 +10 -3.2468684878E+00 8.205E-06 0.625 +11 -3.2468684878E+00 3.202E-06 0.628 +12 -3.2468684879E+00 1.358E-06 0.611 +13 -3.2468684878E+00 8.717E-07 0.600 +14 -3.2468684878E+00 3.338E-07 0.526 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468684879E+00 (Ha/atom) +Free energy per atom : -3.2468684878E+00 (Ha/atom) Total free energy : -1.1688726556E+02 (Ha) -Band structure energy : -4.0134593663E+00 (Ha) -Exchange correlation energy : -4.7115097040E+01 (Ha) +Band structure energy : -4.0134593500E+00 (Ha) +Exchange correlation energy : -4.7115097047E+01 (Ha) Self and correction energy : -1.8563761176E+02 (Ha) --Entropy*kb*T : -3.2464536768E-02 (Ha) -Fermi level : 1.2923111723E-01 (Ha) -RMS force : 1.7495111462E-02 (Ha/Bohr) -Maximum force : 2.1522466094E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3263381466E+01 (GPa) -Maximum stress : 1.5696517262E+01 (GPa) -Time for stress calculation : 0.205 (sec) -MD step time : 11.725 (sec) +-Entropy*kb*T : -3.2464536729E-02 (Ha) +Fermi level : 1.2923111743E-01 (Ha) +RMS force : 1.7495111495E-02 (Ha/Bohr) +Maximum force : 2.1522465802E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3263381546E+01 (GPa) +Maximum stress : 1.5696517347E+01 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 9.377 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9611027441772 30.9611027441772 20.6407351627848 +LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530718 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -213,42 +214,42 @@ Mesh spacing in z direction : 0.297861 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465370633E+00 4.107E-02 0.840 -2 -3.2468257112E+00 1.218E-02 0.842 -3 -3.2468519110E+00 5.999E-03 0.804 -4 -3.2468608368E+00 1.531E-03 0.850 -5 -3.2468615961E+00 4.719E-04 0.777 -6 -3.2468616895E+00 2.869E-04 0.817 -7 -3.2468617108E+00 1.143E-04 0.796 -8 -3.2468617158E+00 4.776E-05 0.755 -9 -3.2468617164E+00 1.923E-05 0.744 -10 -3.2468617165E+00 1.013E-05 0.755 -11 -3.2468617165E+00 4.038E-06 0.767 -12 -3.2468617166E+00 1.706E-06 0.722 -13 -3.2468617165E+00 1.084E-06 0.702 -14 -3.2468617165E+00 4.244E-07 0.728 +1 -3.2465370698E+00 3.300E-02 0.630 +2 -3.2468257104E+00 9.783E-03 0.602 +3 -3.2468519105E+00 4.819E-03 0.645 +4 -3.2468608367E+00 1.230E-03 0.642 +5 -3.2468615960E+00 3.791E-04 0.632 +6 -3.2468616894E+00 2.305E-04 0.587 +7 -3.2468617107E+00 9.183E-05 0.575 +8 -3.2468617157E+00 3.837E-05 0.641 +9 -3.2468617163E+00 1.545E-05 0.563 +10 -3.2468617164E+00 8.138E-06 0.593 +11 -3.2468617164E+00 3.244E-06 0.587 +12 -3.2468617165E+00 1.371E-06 0.613 +13 -3.2468617164E+00 8.708E-07 0.532 +14 -3.2468617164E+00 3.409E-07 0.597 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468617165E+00 (Ha/atom) +Free energy per atom : -3.2468617164E+00 (Ha/atom) Total free energy : -1.1688702179E+02 (Ha) -Band structure energy : -4.0151140496E+00 (Ha) -Exchange correlation energy : -4.7114660862E+01 (Ha) +Band structure energy : -4.0151140171E+00 (Ha) +Exchange correlation energy : -4.7114660874E+01 (Ha) Self and correction energy : -1.8563761120E+02 (Ha) --Entropy*kb*T : -3.2442420867E-02 (Ha) -Fermi level : 1.2921587654E-01 (Ha) -RMS force : 1.7565982313E-02 (Ha/Bohr) -Maximum force : 2.3941865466E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.3260433437E+01 (GPa) -Maximum stress : 1.5693525876E+01 (GPa) -Time for stress calculation : 0.200 (sec) -MD step time : 11.468 (sec) +-Entropy*kb*T : -3.2442420793E-02 (Ha) +Fermi level : 1.2921587693E-01 (Ha) +RMS force : 1.7565982483E-02 (Ha/Bohr) +Maximum force : 2.3941865340E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3260433596E+01 (GPa) +Maximum stress : 1.5693526045E+01 (GPa) +Time for stress calculation : 0.365 (sec) +MD step time : 9.077 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622034692391 30.9622034692391 20.6414689794927 +LATVEC_SCALE: 30.9622034474203 30.9622034474203 20.6414689649469 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -260,39 +261,38 @@ Mesh spacing in z direction : 0.297872 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468526225E+00 3.291E-03 0.803 -2 -3.2468530627E+00 2.325E-03 0.800 -3 -3.2468530901E+00 4.310E-04 0.801 -4 -3.2468531070E+00 7.769E-05 0.809 -5 -3.2468531083E+00 4.031E-05 0.751 -6 -3.2468531089E+00 2.137E-05 0.734 -7 -3.2468531090E+00 5.202E-06 0.739 -8 -3.2468531091E+00 3.182E-06 0.714 -9 -3.2468531090E+00 1.197E-06 0.703 -10 -3.2468531088E+00 5.266E-07 0.735 -11 -3.2468531093E+00 2.644E-07 0.733 -Total number of SCF: 11 +1 -3.2468526224E+00 2.644E-03 0.612 +2 -3.2468530625E+00 1.868E-03 0.559 +3 -3.2468530899E+00 3.463E-04 0.559 +4 -3.2468531068E+00 6.241E-05 0.634 +5 -3.2468531082E+00 3.239E-05 0.566 +6 -3.2468531087E+00 1.716E-05 0.560 +7 -3.2468531089E+00 4.179E-06 0.581 +8 -3.2468531089E+00 2.557E-06 0.549 +9 -3.2468531089E+00 9.617E-07 0.568 +10 -3.2468531086E+00 4.231E-07 0.633 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468531093E+00 (Ha/atom) -Total free energy : -1.1688671193E+02 (Ha) -Band structure energy : -4.0176081223E+00 (Ha) -Exchange correlation energy : -4.7113952525E+01 (Ha) +Free energy per atom : -3.2468531086E+00 (Ha/atom) +Total free energy : -1.1688671191E+02 (Ha) +Band structure energy : -4.0176087414E+00 (Ha) +Exchange correlation energy : -4.7113952860E+01 (Ha) Self and correction energy : -1.8563761073E+02 (Ha) --Entropy*kb*T : -3.2426011440E-02 (Ha) -Fermi level : 1.2919308424E-01 (Ha) -RMS force : 1.7648401188E-02 (Ha/Bohr) -Maximum force : 2.6407097374E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.3255131364E+01 (GPa) -Maximum stress : 1.5686451315E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 8.845 (sec) +-Entropy*kb*T : -3.2426003230E-02 (Ha) +Fermi level : 1.2919307712E-01 (Ha) +RMS force : 1.7648356114E-02 (Ha/Bohr) +Maximum force : 2.6406962026E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.3255135629E+01 (GPa) +Maximum stress : 1.5686455686E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 6.233 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.963666349688 30.963666349688 20.6424442331253 +LATVEC_SCALE: 30.9636663218099 30.9636663218099 20.64244421454 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -304,39 +304,39 @@ Mesh spacing in z direction : 0.297886 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468421219E+00 5.761E-03 0.803 -2 -3.2468425908E+00 4.099E-03 0.806 -3 -3.2468426513E+00 3.950E-04 0.756 -4 -3.2468426779E+00 1.332E-04 0.823 -5 -3.2468426803E+00 4.625E-05 0.759 -6 -3.2468426809E+00 2.889E-05 0.744 -7 -3.2468426818E+00 6.496E-06 0.771 -8 -3.2468426814E+00 3.490E-06 0.750 -9 -3.2468426818E+00 1.831E-06 0.706 -10 -3.2468426799E+00 9.422E-07 0.735 -11 -3.2468426812E+00 3.360E-07 0.706 +1 -3.2468421208E+00 4.628E-03 0.710 +2 -3.2468425906E+00 3.293E-03 0.586 +3 -3.2468426512E+00 3.176E-04 0.601 +4 -3.2468426777E+00 1.071E-04 0.568 +5 -3.2468426801E+00 3.716E-05 0.595 +6 -3.2468426807E+00 2.311E-05 0.621 +7 -3.2468426816E+00 5.220E-06 0.547 +8 -3.2468426812E+00 2.807E-06 0.599 +9 -3.2468426817E+00 1.481E-06 0.599 +10 -3.2468426797E+00 7.597E-07 0.559 +11 -3.2468426804E+00 2.707E-07 0.587 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468426812E+00 (Ha/atom) -Total free energy : -1.1688633652E+02 (Ha) -Band structure energy : -4.0209303448E+00 (Ha) -Exchange correlation energy : -4.7112973934E+01 (Ha) +Free energy per atom : -3.2468426804E+00 (Ha/atom) +Total free energy : -1.1688633650E+02 (Ha) +Band structure energy : -4.0209302848E+00 (Ha) +Exchange correlation energy : -4.7112973958E+01 (Ha) Self and correction energy : -1.8563761036E+02 (Ha) --Entropy*kb*T : -3.2415348127E-02 (Ha) -Fermi level : 1.2916283480E-01 (Ha) -RMS force : 1.7744263158E-02 (Ha/Bohr) -Maximum force : 2.8911717069E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3247489997E+01 (GPa) -Maximum stress : 1.5675330576E+01 (GPa) -Time for stress calculation : 0.203 (sec) -MD step time : 8.895 (sec) +-Entropy*kb*T : -3.2415347977E-02 (Ha) +Fermi level : 1.2916283553E-01 (Ha) +RMS force : 1.7744263701E-02 (Ha/Bohr) +Maximum force : 2.8911718087E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.3247490178E+01 (GPa) +Maximum stress : 1.5675330760E+01 (GPa) +Time for stress calculation : 0.154 (sec) +MD step time : 6.982 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9654857681262 30.9654857681262 20.6436571787508 +LATVEC_SCALE: 30.9654857341842 30.9654857341842 20.6436571561228 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -348,39 +348,39 @@ Mesh spacing in z direction : 0.297903 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468298659E+00 5.745E-03 0.832 -2 -3.2468303815E+00 4.071E-03 0.768 -3 -3.2468304436E+00 4.486E-04 0.795 -4 -3.2468304680E+00 9.573E-05 0.746 -5 -3.2468304691E+00 4.471E-05 0.799 -6 -3.2468304700E+00 2.879E-05 0.772 -7 -3.2468304705E+00 5.695E-06 0.729 -8 -3.2468304704E+00 3.575E-06 0.731 -9 -3.2468304705E+00 1.182E-06 0.783 -10 -3.2468304688E+00 7.478E-07 0.693 -11 -3.2468304697E+00 3.498E-07 0.699 +1 -3.2468298675E+00 4.615E-03 0.670 +2 -3.2468303813E+00 3.271E-03 1.529 +3 -3.2468304433E+00 3.581E-04 0.594 +4 -3.2468304677E+00 7.726E-05 0.611 +5 -3.2468304689E+00 3.590E-05 0.583 +6 -3.2468304698E+00 2.330E-05 0.621 +7 -3.2468304702E+00 4.543E-06 0.623 +8 -3.2468304701E+00 2.842E-06 0.530 +9 -3.2468304703E+00 9.461E-07 0.602 +10 -3.2468304686E+00 6.014E-07 0.590 +11 -3.2468304694E+00 2.802E-07 0.583 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468304697E+00 (Ha/atom) -Total free energy : -1.1688589691E+02 (Ha) -Band structure energy : -4.0250732115E+00 (Ha) -Exchange correlation energy : -4.7111729173E+01 (Ha) +Free energy per atom : -3.2468304694E+00 (Ha/atom) +Total free energy : -1.1688589690E+02 (Ha) +Band structure energy : -4.0250731171E+00 (Ha) +Exchange correlation energy : -4.7111729199E+01 (Ha) Self and correction energy : -1.8563761007E+02 (Ha) --Entropy*kb*T : -3.2410365013E-02 (Ha) -Fermi level : 1.2912519321E-01 (Ha) -RMS force : 1.7856271712E-02 (Ha/Bohr) -Maximum force : 3.1450061752E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3237540916E+01 (GPa) -Maximum stress : 1.5660213319E+01 (GPa) -Time for stress calculation : 0.201 (sec) -MD step time : 8.873 (sec) +-Entropy*kb*T : -3.2410364797E-02 (Ha) +Fermi level : 1.2912519430E-01 (Ha) +RMS force : 1.7856272288E-02 (Ha/Bohr) +Maximum force : 3.1450061744E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.3237541250E+01 (GPa) +Maximum stress : 1.5660213674E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 7.950 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676541708717 30.9676541708717 20.6451027805811 +LATVEC_SCALE: 30.9676541309438 30.9676541309438 20.6451027539626 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -392,39 +392,39 @@ Mesh spacing in z direction : 0.297924 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468159715E+00 5.651E-03 0.772 -2 -3.2468164283E+00 4.025E-03 0.766 -3 -3.2468164904E+00 3.858E-04 0.774 -4 -3.2468165166E+00 1.291E-04 0.768 -5 -3.2468165189E+00 4.696E-05 0.758 -6 -3.2468165193E+00 3.087E-05 0.803 -7 -3.2468165205E+00 6.590E-06 0.817 -8 -3.2468165198E+00 3.796E-06 0.762 -9 -3.2468165206E+00 1.610E-06 0.721 -10 -3.2468165196E+00 9.519E-07 0.717 -11 -3.2468165193E+00 3.178E-07 0.739 +1 -3.2468159710E+00 4.540E-03 0.658 +2 -3.2468164280E+00 3.234E-03 0.647 +3 -3.2468164901E+00 3.100E-04 0.645 +4 -3.2468165163E+00 1.038E-04 0.613 +5 -3.2468165186E+00 3.773E-05 0.626 +6 -3.2468165190E+00 2.477E-05 0.617 +7 -3.2468165202E+00 5.297E-06 0.583 +8 -3.2468165195E+00 3.049E-06 0.616 +9 -3.2468165203E+00 1.297E-06 0.598 +10 -3.2468165193E+00 7.660E-07 0.532 +11 -3.2468165190E+00 2.577E-07 0.503 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468165193E+00 (Ha/atom) -Total free energy : -1.1688539469E+02 (Ha) -Band structure energy : -4.0300115364E+00 (Ha) -Exchange correlation energy : -4.7110223734E+01 (Ha) +Free energy per atom : -3.2468165190E+00 (Ha/atom) +Total free energy : -1.1688539468E+02 (Ha) +Band structure energy : -4.0300114460E+00 (Ha) +Exchange correlation energy : -4.7110223768E+01 (Ha) Self and correction energy : -1.8563760992E+02 (Ha) --Entropy*kb*T : -3.2410946916E-02 (Ha) -Fermi level : 1.2908038406E-01 (Ha) -RMS force : 1.7987789841E-02 (Ha/Bohr) -Maximum force : 3.4015896537E-02 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : 1.3225325234E+01 (GPa) -Maximum stress : 1.5641152423E+01 (GPa) -Time for stress calculation : 0.201 (sec) -MD step time : 8.922 (sec) +-Entropy*kb*T : -3.2410946615E-02 (Ha) +Fermi level : 1.2908038516E-01 (Ha) +RMS force : 1.7987790731E-02 (Ha/Bohr) +Maximum force : 3.4015897996E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.3225325673E+01 (GPa) +Maximum stress : 1.5641152891E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 7.054 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701626216911 30.9701626216911 20.6467750811274 +LATVEC_SCALE: 30.9701625759668 30.9701625759668 20.6467750506445 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -436,39 +436,39 @@ Mesh spacing in z direction : 0.297948 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468002467E+00 5.582E-03 0.805 -2 -3.2468007763E+00 3.946E-03 0.827 -3 -3.2468008397E+00 4.589E-04 0.826 -4 -3.2468008607E+00 8.057E-05 0.767 -5 -3.2468008620E+00 4.821E-05 0.766 -6 -3.2468008624E+00 1.127E-05 0.779 -7 -3.2468008624E+00 5.893E-06 0.790 -8 -3.2468008631E+00 4.365E-06 0.769 -9 -3.2468008631E+00 2.146E-06 0.720 -10 -3.2468008630E+00 7.947E-07 0.763 -11 -3.2468008623E+00 3.600E-07 0.748 +1 -3.2468002463E+00 4.484E-03 0.640 +2 -3.2468007759E+00 3.170E-03 0.648 +3 -3.2468008394E+00 3.687E-04 0.644 +4 -3.2468008604E+00 6.472E-05 0.641 +5 -3.2468008617E+00 3.873E-05 0.623 +6 -3.2468008620E+00 9.059E-06 0.624 +7 -3.2468008620E+00 4.735E-06 0.541 +8 -3.2468008628E+00 3.508E-06 0.601 +9 -3.2468008627E+00 1.725E-06 0.597 +10 -3.2468008626E+00 6.396E-07 0.625 +11 -3.2468008620E+00 2.897E-07 0.581 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468008623E+00 (Ha/atom) -Total free energy : -1.1688483104E+02 (Ha) -Band structure energy : -4.0357335991E+00 (Ha) -Exchange correlation energy : -4.7108464619E+01 (Ha) +Free energy per atom : -3.2468008620E+00 (Ha/atom) +Total free energy : -1.1688483103E+02 (Ha) +Band structure energy : -4.0357334972E+00 (Ha) +Exchange correlation energy : -4.7108464659E+01 (Ha) Self and correction energy : -1.8563760992E+02 (Ha) --Entropy*kb*T : -3.2416927906E-02 (Ha) -Fermi level : 1.2902854270E-01 (Ha) -RMS force : 1.8142360325E-02 (Ha/Bohr) -Maximum force : 3.6603626636E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3210907445E+01 (GPa) -Maximum stress : 1.5618227695E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 9.090 (sec) +-Entropy*kb*T : -3.2416927520E-02 (Ha) +Fermi level : 1.2902854393E-01 (Ha) +RMS force : 1.8142361261E-02 (Ha/Bohr) +Maximum force : 3.6603628263E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3210907961E+01 (GPa) +Maximum stress : 1.5618228244E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 7.178 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9730015395038 30.9730015395038 20.6486676930026 +LATVEC_SCALE: 30.9730014882741 30.9730014882741 20.6486676588494 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -480,39 +480,39 @@ Mesh spacing in z direction : 0.297976 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467829661E+00 5.663E-03 0.777 -2 -3.2467834492E+00 4.026E-03 0.828 -3 -3.2467835163E+00 3.749E-04 0.748 -4 -3.2467835398E+00 9.897E-05 0.775 -5 -3.2467835411E+00 4.741E-05 0.787 -6 -3.2467835421E+00 2.594E-05 0.739 -7 -3.2467835424E+00 6.096E-06 0.743 -8 -3.2467835426E+00 4.396E-06 0.729 -9 -3.2467835417E+00 1.231E-06 0.712 -10 -3.2467835409E+00 8.609E-07 0.730 -11 -3.2467835418E+00 3.946E-07 0.738 +1 -3.2467829657E+00 4.550E-03 0.671 +2 -3.2467834488E+00 3.235E-03 0.634 +3 -3.2467835159E+00 3.012E-04 0.624 +4 -3.2467835394E+00 7.951E-05 0.638 +5 -3.2467835407E+00 3.809E-05 0.595 +6 -3.2467835417E+00 2.084E-05 0.625 +7 -3.2467835420E+00 4.901E-06 0.621 +8 -3.2467835422E+00 3.533E-06 0.607 +9 -3.2467835413E+00 9.900E-07 0.606 +10 -3.2467835405E+00 6.929E-07 0.517 +11 -3.2467835415E+00 3.172E-07 0.585 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2467835418E+00 (Ha/atom) -Total free energy : -1.1688420751E+02 (Ha) -Band structure energy : -4.0422130559E+00 (Ha) -Exchange correlation energy : -4.7106459149E+01 (Ha) +Free energy per atom : -3.2467835415E+00 (Ha/atom) +Total free energy : -1.1688420749E+02 (Ha) +Band structure energy : -4.0422129424E+00 (Ha) +Exchange correlation energy : -4.7106459194E+01 (Ha) Self and correction energy : -1.8563761008E+02 (Ha) --Entropy*kb*T : -3.2428085586E-02 (Ha) -Fermi level : 1.2896992288E-01 (Ha) -RMS force : 1.8323002002E-02 (Ha/Bohr) -Maximum force : 3.9206411005E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3194351848E+01 (GPa) -Maximum stress : 1.5591525772E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 8.837 (sec) +-Entropy*kb*T : -3.2428085123E-02 (Ha) +Fermi level : 1.2896992426E-01 (Ha) +RMS force : 1.8323003115E-02 (Ha/Bohr) +Maximum force : 3.9206412895E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) +Pressure : 1.3194352431E+01 (GPa) +Maximum stress : 1.5591526392E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 7.134 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9761613023878 30.9761613023878 20.6507742015919 +LATVEC_SCALE: 30.9761612460013 30.9761612460013 20.6507741640009 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -524,39 +524,39 @@ Mesh spacing in z direction : 0.298006 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467640205E+00 5.740E-03 0.840 -2 -3.2467645269E+00 4.073E-03 0.824 -3 -3.2467645942E+00 4.139E-04 0.755 -4 -3.2467646172E+00 9.423E-05 0.813 -5 -3.2467646183E+00 4.726E-05 0.751 -6 -3.2467646192E+00 2.672E-05 0.746 -7 -3.2467646196E+00 5.589E-06 0.736 -8 -3.2467646196E+00 3.422E-06 0.727 -9 -3.2467646196E+00 1.141E-06 0.772 -10 -3.2467646183E+00 7.080E-07 0.749 -11 -3.2467646192E+00 3.642E-07 0.708 +1 -3.2467640200E+00 4.611E-03 0.660 +2 -3.2467645265E+00 3.272E-03 0.596 +3 -3.2467645937E+00 3.326E-04 0.652 +4 -3.2467646167E+00 7.571E-05 0.611 +5 -3.2467646179E+00 3.797E-05 0.573 +6 -3.2467646188E+00 2.147E-05 0.597 +7 -3.2467646191E+00 4.497E-06 0.621 +8 -3.2467646192E+00 2.751E-06 0.573 +9 -3.2467646192E+00 9.176E-07 0.599 +10 -3.2467646178E+00 5.701E-07 0.588 +11 -3.2467646188E+00 2.929E-07 0.505 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2467646192E+00 (Ha/atom) -Total free energy : -1.1688352629E+02 (Ha) -Band structure energy : -4.0494241324E+00 (Ha) -Exchange correlation energy : -4.7104213734E+01 (Ha) +Free energy per atom : -3.2467646188E+00 (Ha/atom) +Total free energy : -1.1688352628E+02 (Ha) +Band structure energy : -4.0494240072E+00 (Ha) +Exchange correlation energy : -4.7104213784E+01 (Ha) Self and correction energy : -1.8563761044E+02 (Ha) --Entropy*kb*T : -3.2444119911E-02 (Ha) -Fermi level : 1.2890477954E-01 (Ha) -RMS force : 1.8531614835E-02 (Ha/Bohr) -Maximum force : 4.1815094443E-02 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 1.3175704566E+01 (GPa) -Maximum stress : 1.5561111518E+01 (GPa) -Time for stress calculation : 0.215 (sec) -MD step time : 8.974 (sec) +-Entropy*kb*T : -3.2444119367E-02 (Ha) +Fermi level : 1.2890478106E-01 (Ha) +RMS force : 1.8531616124E-02 (Ha/Bohr) +Maximum force : 4.1815096511E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.3175705208E+01 (GPa) +Maximum stress : 1.5561112203E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 6.990 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 105.077 sec +Total walltime : 82.934 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd index a32db6df..9446b8fc 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd @@ -15,19 +15,21 @@ :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 18.11 +:MDTM: 13.41 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -36,6 +38,7 @@ :FEN: -3.2468873896E+00 :UEN: -3.2459852691E+00 :TSEN: -9.0212050948E-04 +:NPT_NP_HAMIL: 8.9054863607E-82 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -111,68 +114,82 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1921299608E-02 -8.3098203645E-03 -1.2321697009E-02 - -1.1917987457E-02 -8.3035987751E-03 -1.2335230915E-02 - -1.2016992029E-02 -8.3961651398E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927787E-03 -1.2290113304E-02 - -1.2049684192E-02 -8.2427516122E-03 -1.2303624446E-02 + -1.1921299608E-02 -8.3098203648E-03 -1.2321697009E-02 + -1.1917987457E-02 -8.3035987753E-03 -1.2335230915E-02 + -1.2016992029E-02 -8.3961651402E-03 -1.2247763960E-02 + -1.2052700380E-02 -8.2487927786E-03 -1.2290113304E-02 + -1.2049684192E-02 -8.2427516123E-03 -1.2303624446E-02 -1.2148354660E-02 -8.3354156414E-03 -1.2216048343E-02 - -1.1204943502E-02 -9.1321596885E-03 -1.3239466414E-02 - -1.1201934354E-02 -9.1262549905E-03 -1.3253058465E-02 - -1.1300386095E-02 -9.2184909329E-03 -1.3165057447E-02 - -5.2069840986E-03 -1.3354408960E-02 -5.5569114349E-03 - -5.2037036000E-03 -1.3349174245E-02 -5.5712551314E-03 - -5.3028703879E-03 -1.3440215761E-02 -5.4824553930E-03 - -5.3438437661E-03 -1.3300185074E-02 -5.5219141480E-03 - -5.3400532125E-03 -1.3294491823E-02 -5.5357949382E-03 - -5.4392791982E-03 -1.3385797608E-02 -5.4470422053E-03 - -4.4856459244E-03 -1.4168366834E-02 -6.4754241124E-03 - -4.4823406877E-03 -1.4163142435E-02 -6.4892629570E-03 - -4.5817094147E-03 -1.4254089069E-02 -6.4008728282E-03 - 5.7059549249E-03 1.3234408417E-02 6.0507865921E-03 - 5.7955403410E-03 1.3317019729E-02 5.9773024928E-03 - 5.7080349216E-03 1.3235530655E-02 6.0568694923E-03 - 5.0002947305E-03 1.4020078281E-02 6.9091424551E-03 - 5.0900145458E-03 1.4102686967E-02 6.8357378944E-03 - 5.0024854409E-03 1.4021121240E-02 6.9152447439E-03 - 5.7645081755E-03 1.3240713303E-02 6.0691265595E-03 - 5.8542417857E-03 1.3323475098E-02 5.9956185911E-03 - 5.7665217431E-03 1.3241581802E-02 6.0751879902E-03 - 1.1462995112E-02 8.4080105029E-03 1.1838341016E-02 - 1.1552766206E-02 8.4913707894E-03 1.1765899096E-02 - 1.1465205731E-02 8.4082655318E-03 1.1843967181E-02 - 1.0767110745E-02 9.1986980033E-03 1.2695062432E-02 - 1.0856686506E-02 9.2816924083E-03 1.2622354758E-02 - 1.0769006030E-02 9.1987156428E-03 1.2700423724E-02 - 1.1516023315E-02 8.4055311773E-03 1.1856319462E-02 - 1.1605335221E-02 8.4886899870E-03 1.1783751634E-02 - 1.1517987093E-02 8.4057321956E-03 1.1861857339E-02 + -1.1204943502E-02 -9.1321596889E-03 -1.3239466414E-02 + -1.1201934353E-02 -9.1262549904E-03 -1.3253058465E-02 + -1.1300386095E-02 -9.2184909331E-03 -1.3165057447E-02 + -5.2069840991E-03 -1.3354408960E-02 -5.5569114352E-03 + -5.2037035998E-03 -1.3349174244E-02 -5.5712551316E-03 + 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-5.9429770591E-04 -5.2904942061E-05 + -2.3035612404E-04 4.1052075209E-04 -3.9081643183E-05 + -1.0820706464E-04 -1.4420186494E-06 -3.1260826680E-04 + 1.4149669181E-04 1.6044764190E-04 1.6091603731E-04 + -1.2417805459E-04 5.6289393819E-05 -3.8538581309E-05 + 2.1808821972E-04 -2.6803085380E-04 -4.8174211514E-04 + -1.1198586361E-04 -5.5108406199E-05 -1.8119938642E-04 + -4.2144334333E-05 -1.0313709659E-04 1.8996841326E-04 + -2.5271512788E-04 9.6863083475E-05 -9.2245479129E-05 + 1.7481236409E-04 2.6185252253E-04 1.6342600055E-04 + -4.9669769029E-04 -1.5490153901E-05 3.9601170311E-05 + 2.0677358107E-04 -1.8699015905E-04 -3.1792390711E-04 + 4.8196768589E-05 -2.0748919261E-04 3.4849267293E-04 + 3.1153151262E-04 -1.1625793943E-04 1.0435470421E-04 + -1.5819348674E-04 1.8367805225E-04 2.4045494730E-04 + -3.0000094694E-05 1.4275293186E-05 1.3152602322E-04 + -4.5410691690E-05 -3.5538184844E-04 -4.6786341152E-04 + 1.6666216710E-04 3.1857833746E-04 4.0228396143E-04 + 2.5550359882E-04 1.3404387907E-05 1.3709435185E-04 + 1.9041844973E-04 2.6877513075E-04 7.9740192465E-05 + -9.6383734620E-05 2.6035100562E-05 1.0451148000E-04 :F: - -1.2520667781E-02 -1.1141837591E-02 -1.5333150966E-02 - -1.2189481085E-02 -9.1128533898E-03 -1.4832380605E-02 - -1.7588476414E-02 -1.1000438168E-02 -1.3408663747E-02 - -9.1631117856E-03 -7.2409060439E-03 -7.1899769446E-03 - -1.6956477237E-02 -1.1112678976E-02 -1.3272339661E-02 - -1.0878950489E-02 -1.6772007339E-02 -1.6519376327E-02 - 4.7357855863E-03 2.3504893851E-04 -1.1058477010E-02 - -1.5010881892E-02 -1.3877217154E-02 -2.2362596692E-02 - -2.0228292444E-02 -1.0281093538E-02 -1.2901694447E-02 - 3.2726626621E-03 -1.0657803705E-02 3.7740138075E-03 - -6.4122274916E-03 -1.2010295656E-02 -7.8262966629E-04 - -5.5331474995E-03 -8.8760178902E-03 -7.6093616596E-03 - -1.3192733104E-02 -1.3941914357E-02 -1.2827527545E-02 - -2.0768189769E-02 -2.6276141525E-02 -1.4412318797E-02 - 3.2051335794E-03 -8.3628871061E-03 2.6851112752E-03 - -2.2148649196E-03 -5.8622841513E-03 -1.6972169529E-03 - 9.2036955990E-04 -1.4609926297E-02 -7.6807367856E-03 - -2.5409020107E-03 -1.1680615733E-02 6.8968049241E-04 - 4.7766180835E-03 1.5372011135E-02 5.1458967960E-03 - 8.5954621753E-03 1.8260009520E-02 7.2335838233E-03 - 7.1189580946E-03 1.6740421752E-02 1.4517699370E-02 - 8.9415369283E-03 1.3624873960E-02 8.5523393351E-03 - 7.0357477996E-03 1.6125285308E-02 1.0297870373E-02 - 7.1934609464E-03 1.5631507118E-02 4.9200841250E-03 - -2.0230545066E-03 5.7944019629E-03 2.8510396819E-03 - 1.2631842888E-02 2.0688262047E-02 8.2564228099E-03 - 4.7624461891E-04 1.0957660969E-02 1.0809775545E-02 - 7.0777125681E-03 5.9913796956E-03 2.6316821770E-03 - 6.7681460504E-03 4.5249074378E-03 1.1199799844E-02 - 1.2251470152E-02 7.6298111282E-03 1.2934145732E-02 - 1.7312929396E-02 1.5645962616E-02 7.9333817197E-03 - 2.1182543295E-02 2.1519034724E-02 2.8820612641E-02 - 5.6374182152E-03 1.7064578928E-03 1.3471991582E-03 - 6.0532952520E-03 4.8724984987E-03 5.2709240938E-03 - 1.1768566720E-02 4.1859944468E-03 9.9581693809E-03 - 1.0265553858E-02 3.3113894692E-03 1.2059015626E-02 -:LATVEC_SCALE: 3.0976204042E+01 3.0976204042E+01 2.0650802695E+01 + -1.2520667362E-02 -1.1141837635E-02 -1.5333151075E-02 + -1.2189480646E-02 -9.1128535566E-03 -1.4832380993E-02 + -1.7588476761E-02 -1.1000438549E-02 -1.3408663964E-02 + -9.1631118960E-03 -7.2409058279E-03 -7.1899764191E-03 + -1.6956477313E-02 -1.1112678626E-02 -1.3272339849E-02 + -1.0878950603E-02 -1.6772007349E-02 -1.6519375984E-02 + 4.7357857645E-03 2.3504931148E-04 -1.1058477124E-02 + -1.5010882017E-02 -1.3877217072E-02 -2.2362596685E-02 + -2.0228292602E-02 -1.0281093717E-02 -1.2901694457E-02 + 3.2726627132E-03 -1.0657803976E-02 3.7740135112E-03 + -6.4122272204E-03 -1.2010295695E-02 -7.8262997004E-04 + -5.5331472688E-03 -8.8760180055E-03 -7.6093615812E-03 + -1.3192733494E-02 -1.3941914370E-02 -1.2827527271E-02 + -2.0768189653E-02 -2.6276141351E-02 -1.4412318757E-02 + 3.2051333848E-03 -8.3628870348E-03 2.6851114125E-03 + -2.2148649396E-03 -5.8622841979E-03 -1.6972166655E-03 + 9.2036934153E-04 -1.4609926482E-02 -7.6807369411E-03 + -2.5409017794E-03 -1.1680615472E-02 6.8968065869E-04 + 4.7766181355E-03 1.5372010648E-02 5.1458966519E-03 + 8.5954624746E-03 1.8260009522E-02 7.2335835907E-03 + 7.1189582358E-03 1.6740421787E-02 1.4517699472E-02 + 8.9415366172E-03 1.3624873669E-02 8.5523392908E-03 + 7.0357478803E-03 1.6125285537E-02 1.0297870092E-02 + 7.1934609680E-03 1.5631507122E-02 4.9200840982E-03 + -2.0230548506E-03 5.7944021309E-03 2.8510396541E-03 + 1.2631842803E-02 2.0688262386E-02 8.2564230491E-03 + 4.7624439187E-04 1.0957660936E-02 1.0809775826E-02 + 7.0777126507E-03 5.9913795633E-03 2.6316820258E-03 + 6.7681461844E-03 4.5249073143E-03 1.1199799555E-02 + 1.2251470215E-02 7.6298109162E-03 1.2934145553E-02 + 1.7312929258E-02 1.5645962473E-02 7.9333818495E-03 + 2.1182543603E-02 2.1519034823E-02 2.8820612827E-02 + 5.6374183057E-03 1.7064580045E-03 1.3471989487E-03 + 6.0532951387E-03 4.8724986204E-03 5.2709242929E-03 + 1.1768566668E-02 4.1859946712E-03 9.9581698617E-03 + 1.0265553671E-02 3.3113894817E-03 1.2059015515E-02 +:LATVEC_SCALE: 3.0976204044E+01 3.0976204044E+01 2.0650802696E+01 :STRIO: - -6.8206208055E-01 6.2197793167E-02 -9.1805394145E-02 - 6.2197793167E-02 -6.8118407822E-01 -1.2780862415E-01 - -9.1805394145E-02 -1.2780862415E-01 -6.2269886543E-01 + -6.8206209968E-01 6.2197782407E-02 -9.1805394038E-02 + 6.2197782407E-02 -6.8118408659E-01 -1.2780864092E-01 + -9.1805394038E-02 -1.2780864092E-01 -6.2269891882E-01 :STRESS: - -1.5563529445E+01 -5.0123886473E+00 -4.0028561396E+00 - -5.0123886473E+00 -8.6487174605E+00 -4.6227526026E+00 - -4.0028561396E+00 -4.6227526026E+00 -1.5326073928E+01 -:PRESIO: 6.6198167473E-01 -:PRES: 1.3179440278E+01 -:PRESIG: 6.7474223448E-01 + -1.5563529418E+01 -5.0123886390E+00 -4.0028561400E+00 + -5.0123886390E+00 -8.6487174328E+00 -4.6227525952E+00 + -4.0028561400E+00 -4.6227525952E+00 -1.5326073900E+01 +:PRESIO: 6.6198170170E-01 +:PRES: 1.3179440251E+01 +:PRESIG: 6.7474227010E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9546375692E+02 2.4859065485E+00 +:TENST: -3.2422439844E+00 3.4308958538E-05 +:KENST: 4.5973172823E-03 1.1480579839E-05 +:FENST: -3.2468413017E+00 3.7394279198E-05 +:UENST: -3.2459407959E+00 3.7097487510E-05 +:TSENST: -9.0050577647E-04 7.1281929847E-07 +:AVGV: + 4.6107264112E-04 + 3.4117116143E-04 +:MAXV: + 7.1743673623E-04 + 5.9285620151E-04 :MIND: - 7.1138982907E+00 - 7.1566487605E+00 - 4.1311427802E+00 +Si - Si: 7.1138982911E+00 +Al - Al: 7.1566487568E+00 +Si - Al: 4.1311427788E+00 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout index b3f654b8..39afbf0d 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:27:44 2023 * +* Start time: Tue Sep 5 12:01:42 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -54,6 +54,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 15.480000000000000 15.480000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 4.9459714560E+03 (Bohr^3) +Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -104,32 +106,32 @@ Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 18 -Estimated total memory usage : 646.08 MB -Estimated memory per processor : 13.46 MB +Estimated total memory usage : 767.13 MB +Estimated memory per processor : 15.98 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 9.872E-02 2.717 -2 -3.2406418470E+00 3.992E-02 0.805 -3 -3.2446856712E+00 4.645E-02 0.796 -4 -3.2459046025E+00 4.127E-02 0.792 -5 -3.2465620714E+00 1.925E-02 0.800 -6 -3.2467316955E+00 2.319E-02 0.793 -7 -3.2468593143E+00 8.387E-03 0.790 -8 -3.2468780792E+00 4.768E-03 0.812 -9 -3.2468856999E+00 1.695E-03 0.782 -10 -3.2468866189E+00 1.542E-03 0.773 -11 -3.2468872352E+00 6.115E-04 0.764 -12 -3.2468873601E+00 1.742E-04 0.759 -13 -3.2468873818E+00 7.595E-05 0.743 -14 -3.2468873876E+00 3.609E-05 0.734 -15 -3.2468873887E+00 2.062E-05 0.725 -16 -3.2468873896E+00 8.002E-06 0.719 -17 -3.2468873894E+00 3.010E-06 0.712 -18 -3.2468873895E+00 1.583E-06 0.724 -19 -3.2468873896E+00 6.447E-07 0.693 -20 -3.2468873896E+00 4.271E-07 0.679 +1 -3.2223761380E+00 8.035E-02 2.021 +2 -3.2406418470E+00 3.204E-02 0.619 +3 -3.2446856712E+00 3.729E-02 0.607 +4 -3.2459046025E+00 3.314E-02 0.597 +5 -3.2465620714E+00 1.546E-02 0.606 +6 -3.2467316955E+00 1.864E-02 0.605 +7 -3.2468593143E+00 6.747E-03 0.597 +8 -3.2468780792E+00 3.830E-03 0.598 +9 -3.2468856999E+00 1.363E-03 0.615 +10 -3.2468866189E+00 1.239E-03 0.581 +11 -3.2468872352E+00 4.916E-04 0.575 +12 -3.2468873601E+00 1.401E-04 0.570 +13 -3.2468873818E+00 6.101E-05 0.566 +14 -3.2468873876E+00 2.899E-05 0.663 +15 -3.2468873887E+00 1.657E-05 0.545 +16 -3.2468873896E+00 6.431E-06 0.536 +17 -3.2468873894E+00 2.420E-06 0.537 +18 -3.2468873895E+00 1.273E-06 0.519 +19 -3.2468873896E+00 5.179E-07 0.518 +20 -3.2468873896E+00 3.431E-07 0.506 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -137,21 +139,21 @@ Total number of SCF: 20 Free energy per atom : -3.2468873896E+00 (Ha/atom) Total free energy : -1.1688794603E+02 (Ha) Band structure energy : -4.0134611980E+00 (Ha) -Exchange correlation energy : -4.7115100450E+01 (Ha) +Exchange correlation energy : -4.7115100449E+01 (Ha) Self and correction energy : -1.8563824223E+02 (Ha) -Entropy*kb*T : -3.2476338341E-02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) +Time for force calculation : 0.074 (sec) Pressure : 1.3267457823E+01 (GPa) -Maximum stress : 1.5697144436E+01 (GPa) -Time for stress calculation : 0.203 (sec) -MD step time : 18.111 (sec) +Maximum stress : 1.5697144435E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 13.407 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9603687107265 30.9603687107265 20.640245807151 +LATVEC_SCALE: 30.9603687107264 30.9603687107264 20.640245807151 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -161,20 +163,20 @@ Mesh spacing : 0.347497 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465558335E+00 4.118E-02 0.819 -2 -3.2468465646E+00 1.210E-02 0.791 -3 -3.2468725292E+00 6.011E-03 0.782 -4 -3.2468814813E+00 1.523E-03 0.775 -5 -3.2468822292E+00 4.728E-04 0.763 -6 -3.2468823214E+00 2.859E-04 0.748 -7 -3.2468823424E+00 1.146E-04 0.747 -8 -3.2468823473E+00 4.718E-05 0.736 -9 -3.2468823479E+00 1.916E-05 0.733 -10 -3.2468823481E+00 1.014E-05 0.725 -11 -3.2468823480E+00 3.865E-06 0.722 -12 -3.2468823481E+00 1.664E-06 0.699 -13 -3.2468823481E+00 1.078E-06 0.688 -14 -3.2468823481E+00 4.060E-07 0.693 +1 -3.2465558335E+00 3.309E-02 0.617 +2 -3.2468465646E+00 9.720E-03 0.599 +3 -3.2468725292E+00 4.828E-03 0.596 +4 -3.2468814813E+00 1.223E-03 0.585 +5 -3.2468822292E+00 3.798E-04 0.579 +6 -3.2468823214E+00 2.297E-04 0.591 +7 -3.2468823424E+00 9.210E-05 0.559 +8 -3.2468823473E+00 3.790E-05 0.551 +9 -3.2468823479E+00 1.539E-05 0.546 +10 -3.2468823481E+00 8.143E-06 0.545 +11 -3.2468823480E+00 3.105E-06 0.538 +12 -3.2468823481E+00 1.337E-06 0.686 +13 -3.2468823481E+00 8.659E-07 0.510 +14 -3.2468823481E+00 3.262E-07 0.519 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -187,16 +189,16 @@ Self and correction energy : -1.8563824204E+02 (Ha) -Entropy*kb*T : -3.2448025471E-02 (Ha) Fermi level : 1.2922466158E-01 (Ha) RMS force : 1.7452171778E-02 (Ha/Bohr) -Maximum force : 2.1414134604E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) +Maximum force : 2.1414134607E-02 (Ha/Bohr) +Time for force calculation : 0.087 (sec) Pressure : 1.3266891193E+01 (GPa) Maximum stress : 1.5698232144E+01 (GPa) -Time for stress calculation : 0.204 (sec) -MD step time : 11.258 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 8.442 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9611057949961 30.9611057949961 20.6407371966641 +LATVEC_SCALE: 30.9611057949961 30.9611057949961 20.640737196664 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -206,20 +208,20 @@ Mesh spacing : 0.347505 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465493616E+00 4.114E-02 0.864 -2 -3.2468393222E+00 1.215E-02 0.796 -3 -3.2468654585E+00 5.991E-03 0.793 -4 -3.2468743542E+00 1.530E-03 0.778 -5 -3.2468751071E+00 4.730E-04 0.768 -6 -3.2468751996E+00 2.859E-04 0.754 -7 -3.2468752207E+00 1.134E-04 0.751 -8 -3.2468752256E+00 4.696E-05 0.740 -9 -3.2468752262E+00 1.903E-05 0.750 -10 -3.2468752263E+00 1.005E-05 0.727 -11 -3.2468752263E+00 3.913E-06 0.712 -12 -3.2468752263E+00 1.681E-06 0.710 -13 -3.2468752262E+00 1.077E-06 0.729 -14 -3.2468752263E+00 4.112E-07 0.694 +1 -3.2465493616E+00 3.306E-02 0.622 +2 -3.2468393222E+00 9.759E-03 0.602 +3 -3.2468654585E+00 4.813E-03 0.636 +4 -3.2468743542E+00 1.229E-03 0.584 +5 -3.2468751071E+00 3.800E-04 0.579 +6 -3.2468751996E+00 2.297E-04 0.563 +7 -3.2468752207E+00 9.110E-05 0.560 +8 -3.2468752256E+00 3.772E-05 0.552 +9 -3.2468752262E+00 1.529E-05 0.566 +10 -3.2468752263E+00 8.074E-06 0.545 +11 -3.2468752263E+00 3.143E-06 0.544 +12 -3.2468752263E+00 1.350E-06 0.546 +13 -3.2468752262E+00 8.653E-07 0.514 +14 -3.2468752263E+00 3.303E-07 0.515 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -232,16 +234,16 @@ Self and correction energy : -1.8563824174E+02 (Ha) -Entropy*kb*T : -3.2425341635E-02 (Ha) Fermi level : 1.2920946307E-01 (Ha) RMS force : 1.7522682496E-02 (Ha/Bohr) -Maximum force : 2.3822528159E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) +Maximum force : 2.3822528160E-02 (Ha/Bohr) +Time for force calculation : 0.100 (sec) Pressure : 1.3263989396E+01 (GPa) Maximum stress : 1.5695254723E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 11.080 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 8.359 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622095746886 30.9622095746886 20.6414730497924 +LATVEC_SCALE: 30.9622095746887 30.9622095746887 20.6414730497924 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -251,16 +253,16 @@ Mesh spacing : 0.347517 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468657462E+00 2.288E-03 0.768 -2 -3.2468661807E+00 1.591E-03 0.751 -3 -3.2468662108E+00 5.347E-04 0.763 -4 -3.2468662201E+00 8.438E-05 0.736 -5 -3.2468662212E+00 4.573E-05 0.721 -6 -3.2468662217E+00 2.639E-05 0.726 -7 -3.2468662219E+00 4.505E-06 0.726 -8 -3.2468662219E+00 3.143E-06 0.716 -9 -3.2468662218E+00 1.218E-06 0.701 -10 -3.2468662215E+00 4.891E-07 0.686 +1 -3.2468657462E+00 1.838E-03 0.583 +2 -3.2468661807E+00 1.278E-03 0.577 +3 -3.2468662108E+00 4.295E-04 0.561 +4 -3.2468662201E+00 6.778E-05 0.549 +5 -3.2468662212E+00 3.674E-05 0.545 +6 -3.2468662217E+00 2.120E-05 0.675 +7 -3.2468662219E+00 3.619E-06 0.565 +8 -3.2468662219E+00 2.525E-06 0.522 +9 -3.2468662218E+00 9.784E-07 0.522 +10 -3.2468662215E+00 3.929E-07 0.508 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -273,16 +275,16 @@ Self and correction energy : -1.8563824137E+02 (Ha) -Entropy*kb*T : -3.2408460036E-02 (Ha) Fermi level : 1.2918667337E-01 (Ha) RMS force : 1.7605253590E-02 (Ha/Bohr) -Maximum force : 2.6279942951E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) +Maximum force : 2.6279942952E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3258709915E+01 (GPa) Maximum stress : 1.5688194542E+01 (GPa) -Time for stress calculation : 0.203 (sec) -MD step time : 7.799 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 5.999 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9636765028384 30.9636765028384 20.6424510018923 +LATVEC_SCALE: 30.9636765028387 30.9636765028387 20.6424510018924 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -292,17 +294,17 @@ Mesh spacing : 0.347534 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468547637E+00 3.911E-03 0.796 -2 -3.2468552623E+00 2.751E-03 0.753 -3 -3.2468553177E+00 5.700E-04 0.754 -4 -3.2468553360E+00 1.047E-04 0.735 -5 -3.2468553380E+00 5.499E-05 0.733 -6 -3.2468553386E+00 3.552E-05 0.723 -7 -3.2468553387E+00 6.964E-06 0.736 -8 -3.2468553385E+00 3.231E-06 0.715 -9 -3.2468553392E+00 1.483E-06 0.692 -10 -3.2468553383E+00 6.493E-07 0.685 -11 -3.2468553397E+00 4.216E-07 0.679 +1 -3.2468547637E+00 3.142E-03 0.577 +2 -3.2468552623E+00 2.210E-03 0.580 +3 -3.2468553177E+00 4.579E-04 0.573 +4 -3.2468553360E+00 8.413E-05 0.549 +5 -3.2468553380E+00 4.418E-05 0.545 +6 -3.2468553386E+00 2.854E-05 0.545 +7 -3.2468553387E+00 5.596E-06 0.569 +8 -3.2468553385E+00 2.595E-06 0.528 +9 -3.2468553392E+00 1.192E-06 0.520 +10 -3.2468553383E+00 5.219E-07 0.508 +11 -3.2468553397E+00 3.387E-07 0.502 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -316,15 +318,15 @@ Self and correction energy : -1.8563824094E+02 (Ha) Fermi level : 1.2915637551E-01 (Ha) RMS force : 1.7702024688E-02 (Ha/Bohr) Maximum force : 2.8781876284E-02 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Pressure : 1.3251067340E+01 (GPa) +Time for force calculation : 0.071 (sec) +Pressure : 1.3251067341E+01 (GPa) Maximum stress : 1.5677094184E+01 (GPa) -Time for stress calculation : 0.202 (sec) -MD step time : 8.532 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 6.391 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9655009043109 30.9655009043109 20.6436672695406 +LATVEC_SCALE: 30.9655009043113 30.9655009043113 20.6436672695409 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -334,39 +336,38 @@ Mesh spacing : 0.347554 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468419295E+00 3.930E-03 0.777 -2 -3.2468424496E+00 2.750E-03 0.749 -3 -3.2468425064E+00 5.951E-04 0.760 -4 -3.2468425232E+00 1.074E-04 0.742 -5 -3.2468425247E+00 5.605E-05 0.747 -6 -3.2468425255E+00 3.269E-05 0.723 -7 -3.2468425257E+00 6.472E-06 0.734 -8 -3.2468425256E+00 3.493E-06 0.706 -9 -3.2468425260E+00 1.315E-06 0.698 -10 -3.2468425253E+00 6.093E-07 0.683 -11 -3.2468425262E+00 4.006E-07 0.673 -Total number of SCF: 11 +1 -3.2468419295E+00 3.158E-03 0.584 +2 -3.2468424496E+00 2.209E-03 0.561 +3 -3.2468425064E+00 4.781E-04 0.564 +4 -3.2468425232E+00 8.632E-05 0.550 +5 -3.2468425247E+00 4.503E-05 0.542 +6 -3.2468425255E+00 2.626E-05 0.538 +7 -3.2468425257E+00 5.200E-06 0.545 +8 -3.2468425256E+00 2.806E-06 0.532 +9 -3.2468425260E+00 1.057E-06 0.541 +10 -3.2468425253E+00 4.896E-07 0.504 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2468425262E+00 (Ha/atom) -Total free energy : -1.1688633094E+02 (Ha) -Band structure energy : -4.0258599915E+00 (Ha) -Exchange correlation energy : -4.7111551770E+01 (Ha) +Free energy per atom : -3.2468425253E+00 (Ha/atom) +Total free energy : -1.1688633091E+02 (Ha) +Band structure energy : -4.0258601958E+00 (Ha) +Exchange correlation energy : -4.7111551990E+01 (Ha) Self and correction energy : -1.8563824055E+02 (Ha) --Entropy*kb*T : -3.2392599205E-02 (Ha) -Fermi level : 1.2911873547E-01 (Ha) -RMS force : 1.7815672782E-02 (Ha/Bohr) -Maximum force : 3.1322395836E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.3241109648E+01 (GPa) -Maximum stress : 1.5662022797E+01 (GPa) -Time for stress calculation : 0.203 (sec) -MD step time : 8.495 (sec) +-Entropy*kb*T : -3.2392599354E-02 (Ha) +Fermi level : 1.2911873223E-01 (Ha) +RMS force : 1.7815677411E-02 (Ha/Bohr) +Maximum force : 3.1322288340E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3241112448E+01 (GPa) +Maximum stress : 1.5662025503E+01 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 5.860 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676751462241 30.9676751462241 20.6451167641494 +LATVEC_SCALE: 30.9676751470044 30.9676751470044 20.6451167646696 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -376,39 +377,39 @@ Mesh spacing : 0.347579 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468272292E+00 3.925E-03 0.789 -2 -3.2468276973E+00 2.782E-03 0.764 -3 -3.2468277538E+00 4.423E-04 0.757 -4 -3.2468277746E+00 1.124E-04 0.739 -5 -3.2468277769E+00 5.813E-05 0.745 -6 -3.2468277775E+00 3.636E-05 0.728 -7 -3.2468277778E+00 6.670E-06 0.729 -8 -3.2468277775E+00 3.127E-06 0.709 -9 -3.2468277779E+00 1.709E-06 0.704 -10 -3.2468277772E+00 6.888E-07 0.689 -11 -3.2468277778E+00 4.128E-07 0.684 +1 -3.2468272291E+00 3.153E-03 0.576 +2 -3.2468276971E+00 2.235E-03 0.570 +3 -3.2468277537E+00 3.541E-04 0.591 +4 -3.2468277746E+00 9.069E-05 0.554 +5 -3.2468277769E+00 4.683E-05 0.550 +6 -3.2468277775E+00 2.930E-05 0.538 +7 -3.2468277778E+00 5.371E-06 0.542 +8 -3.2468277775E+00 2.518E-06 0.526 +9 -3.2468277779E+00 1.387E-06 0.517 +10 -3.2468277772E+00 5.578E-07 0.511 +11 -3.2468277778E+00 3.333E-07 0.502 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2468277778E+00 (Ha/atom) Total free energy : -1.1688580000E+02 (Ha) -Band structure energy : -4.0307879082E+00 (Ha) -Exchange correlation energy : -4.7110040612E+01 (Ha) +Band structure energy : -4.0307878980E+00 (Ha) +Exchange correlation energy : -4.7110040610E+01 (Ha) Self and correction energy : -1.8563824022E+02 (Ha) --Entropy*kb*T : -3.2393497843E-02 (Ha) -Fermi level : 1.2907393444E-01 (Ha) -RMS force : 1.7949676779E-02 (Ha/Bohr) -Maximum force : 3.3896140352E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3228877634E+01 (GPa) -Maximum stress : 1.5643033245E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.548 (sec) +-Entropy*kb*T : -3.2393497815E-02 (Ha) +Fermi level : 1.2907393454E-01 (Ha) +RMS force : 1.7949676749E-02 (Ha/Bohr) +Maximum force : 3.3896140860E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3228877598E+01 (GPa) +Maximum stress : 1.5643033208E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.377 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701901987534 30.9701901987534 20.6467934658356 +LATVEC_SCALE: 30.9701902002396 30.9701902002396 20.6467934668264 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -418,39 +419,39 @@ Mesh spacing : 0.347607 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468105362E+00 4.007E-03 0.765 -2 -3.2468110421E+00 2.813E-03 0.749 -3 -3.2468110967E+00 6.150E-04 0.749 -4 -3.2468111122E+00 8.673E-05 0.749 -5 -3.2468111135E+00 5.286E-05 0.727 -6 -3.2468111144E+00 2.856E-05 0.723 -7 -3.2468111146E+00 6.812E-06 0.732 -8 -3.2468111148E+00 4.128E-06 0.706 -9 -3.2468111146E+00 1.488E-06 0.701 -10 -3.2468111145E+00 7.237E-07 0.694 -11 -3.2468111144E+00 4.197E-07 0.675 +1 -3.2468105348E+00 3.220E-03 0.578 +2 -3.2468110421E+00 2.260E-03 0.560 +3 -3.2468110967E+00 4.982E-04 0.559 +4 -3.2468111122E+00 6.966E-05 0.579 +5 -3.2468111135E+00 4.244E-05 0.542 +6 -3.2468111144E+00 2.284E-05 0.541 +7 -3.2468111146E+00 5.479E-06 0.547 +8 -3.2468111148E+00 3.327E-06 0.525 +9 -3.2468111146E+00 1.198E-06 0.549 +10 -3.2468111145E+00 5.817E-07 0.534 +11 -3.2468111144E+00 3.369E-07 0.511 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2468111144E+00 (Ha/atom) Total free energy : -1.1688520012E+02 (Ha) -Band structure energy : -4.0364894016E+00 (Ha) -Exchange correlation energy : -4.7108275266E+01 (Ha) +Band structure energy : -4.0364894061E+00 (Ha) +Exchange correlation energy : -4.7108275264E+01 (Ha) Self and correction energy : -1.8563823997E+02 (Ha) --Entropy*kb*T : -3.2400000828E-02 (Ha) -Fermi level : 1.2902222237E-01 (Ha) -RMS force : 1.8107318252E-02 (Ha/Bohr) -Maximum force : 3.6496082497E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3214505826E+01 (GPa) -Maximum stress : 1.5620269129E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.481 (sec) +-Entropy*kb*T : -3.2400000814E-02 (Ha) +Fermi level : 1.2902222233E-01 (Ha) +RMS force : 1.8107317983E-02 (Ha/Bohr) +Maximum force : 3.6496082286E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.3214505805E+01 (GPa) +Maximum stress : 1.5620269104E+01 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 6.429 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9730363982288 30.9730363982288 20.6486909321525 +LATVEC_SCALE: 30.9730364003523 30.9730364003523 20.6486909335682 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -460,39 +461,39 @@ Mesh spacing : 0.347639 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467920747E+00 3.896E-03 0.785 -2 -3.2467925471E+00 2.752E-03 0.751 -3 -3.2467925995E+00 5.015E-04 0.771 -4 -3.2467926157E+00 8.208E-05 0.734 -5 -3.2467926170E+00 5.198E-05 0.729 -6 -3.2467926178E+00 2.789E-05 0.737 -7 -3.2467926180E+00 5.723E-06 0.738 -8 -3.2467926180E+00 3.796E-06 0.703 -9 -3.2467926179E+00 1.172E-06 0.704 -10 -3.2467926171E+00 7.100E-07 0.686 -11 -3.2467926184E+00 4.112E-07 0.673 +1 -3.2467920750E+00 3.130E-03 0.577 +2 -3.2467925471E+00 2.211E-03 0.559 +3 -3.2467925995E+00 4.018E-04 0.559 +4 -3.2467926158E+00 6.598E-05 0.548 +5 -3.2467926170E+00 4.177E-05 0.545 +6 -3.2467926178E+00 2.245E-05 0.550 +7 -3.2467926180E+00 4.598E-06 0.540 +8 -3.2467926180E+00 3.048E-06 0.523 +9 -3.2467926179E+00 9.433E-07 0.523 +10 -3.2467926171E+00 5.692E-07 0.504 +11 -3.2467926184E+00 3.299E-07 1.145 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2467926184E+00 (Ha/atom) Total free energy : -1.1688453426E+02 (Ha) -Band structure energy : -4.0429423851E+00 (Ha) -Exchange correlation energy : -4.7106263224E+01 (Ha) +Band structure energy : -4.0429423814E+00 (Ha) +Exchange correlation energy : -4.7106263221E+01 (Ha) Self and correction energy : -1.8563823978E+02 (Ha) --Entropy*kb*T : -3.2411790706E-02 (Ha) -Fermi level : 1.2896381574E-01 (Ha) -RMS force : 1.8291421997E-02 (Ha/Bohr) -Maximum force : 3.9114609694E-02 (Ha/Bohr) -Time for force calculation : 0.084 (sec) -Pressure : 1.3198016068E+01 (GPa) -Maximum stress : 1.5593756287E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.522 (sec) +-Entropy*kb*T : -3.2411790668E-02 (Ha) +Fermi level : 1.2896381577E-01 (Ha) +RMS force : 1.8291421718E-02 (Ha/Bohr) +Maximum force : 3.9114608862E-02 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 1.3198016028E+01 (GPa) +Maximum stress : 1.5593756246E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.988 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9762040417827 30.9762040417827 20.6508026945218 +LATVEC_SCALE: 30.9762040444976 30.9762040444976 20.6508026963317 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -502,39 +503,39 @@ Mesh spacing : 0.347674 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467719344E+00 3.974E-03 0.762 -2 -3.2467723794E+00 2.824E-03 0.757 -3 -3.2467724344E+00 3.725E-04 0.753 -4 -3.2467724528E+00 8.909E-05 0.733 -5 -3.2467724542E+00 5.151E-05 0.726 -6 -3.2467724550E+00 2.728E-05 0.718 -7 -3.2467724553E+00 6.404E-06 0.746 -8 -3.2467724553E+00 4.127E-06 0.718 -9 -3.2467724552E+00 1.312E-06 0.698 -10 -3.2467724548E+00 6.521E-07 0.692 -11 -3.2467724558E+00 3.677E-07 0.707 +1 -3.2467719344E+00 3.193E-03 0.576 +2 -3.2467723794E+00 2.269E-03 0.561 +3 -3.2467724344E+00 2.993E-04 0.566 +4 -3.2467724528E+00 7.157E-05 0.570 +5 -3.2467724542E+00 4.139E-05 0.545 +6 -3.2467724550E+00 2.192E-05 0.626 +7 -3.2467724553E+00 5.147E-06 0.543 +8 -3.2467724553E+00 3.316E-06 0.527 +9 -3.2467724552E+00 1.055E-06 0.521 +10 -3.2467724548E+00 5.244E-07 0.519 +11 -3.2467724558E+00 2.955E-07 0.501 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2467724558E+00 (Ha/atom) Total free energy : -1.1688380841E+02 (Ha) -Band structure energy : -4.0501270345E+00 (Ha) -Exchange correlation energy : -4.7104011771E+01 (Ha) +Band structure energy : -4.0501270406E+00 (Ha) +Exchange correlation energy : -4.7104011769E+01 (Ha) Self and correction energy : -1.8563823969E+02 (Ha) --Entropy*kb*T : -3.2428471222E-02 (Ha) -Fermi level : 1.2889888778E-01 (Ha) -RMS force : 1.8503718974E-02 (Ha/Bohr) -Maximum force : 4.1742025692E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3179440278E+01 (GPa) -Maximum stress : 1.5563529445E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 8.521 (sec) +-Entropy*kb*T : -3.2428471211E-02 (Ha) +Fermi level : 1.2889888772E-01 (Ha) +RMS force : 1.8503718981E-02 (Ha/Bohr) +Maximum force : 4.1742026028E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : 1.3179440251E+01 (GPa) +Maximum stress : 1.5563529418E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.460 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 99.424 sec +Total walltime : 74.775 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout index 015fa20f..b888862a 100644 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout +++ b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:54:56 2023 * +* Start time: Tue Sep 5 13:40:18 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.881712146300000 0.000000000000000 0.000000000000000 0.000000000000000 8.881712146300000 Volume: 7.0063218091E+02 (Bohr^3) +Density: 1.5719100550E-01 (amu/Bohr^3), 1.7614624542E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,35 +82,37 @@ Total number of atoms : 4 Total number of electrons : 14 Atom type 1 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 7.40 7.40 7.40 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 7.40 7.40 7.40 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 37.73 MB -Estimated memory per processor : 402.47 kB +Estimated total memory usage : 44.08 MB +Estimated memory per processor : 470.14 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2190611630E+00 1.179E-01 0.120 -2 -3.2310595917E+00 6.412E-02 0.022 -3 -3.2327203444E+00 4.687E-02 0.024 -4 -3.2328421172E+00 2.135E-02 0.024 -5 -3.2328615024E+00 8.164E-03 0.023 -6 -3.2328673516E+00 2.798E-03 0.022 +1 -3.2190611630E+00 1.179E-01 0.137 +2 -3.2310595917E+00 6.412E-02 0.021 +3 -3.2327203444E+00 4.687E-02 0.021 +4 -3.2328421172E+00 2.135E-02 0.021 +5 -3.2328615024E+00 8.164E-03 0.022 +6 -3.2328673516E+00 2.798E-03 0.021 7 -3.2328691947E+00 1.842E-03 0.022 -8 -3.2328695505E+00 7.116E-04 0.023 +8 -3.2328695505E+00 7.116E-04 0.022 9 -3.2328695864E+00 4.141E-04 0.021 -10 -3.2328695928E+00 2.359E-04 0.022 -11 -3.2328695898E+00 6.569E-05 0.021 -12 -3.2328695932E+00 3.438E-05 0.022 -13 -3.2328695884E+00 1.496E-05 0.020 -14 -3.2328695872E+00 5.551E-06 0.020 -15 -3.2328695914E+00 3.468E-06 0.020 -16 -3.2328695910E+00 1.007E-06 0.018 -17 -3.2328695883E+00 7.686E-07 0.022 +10 -3.2328695928E+00 2.359E-04 0.020 +11 -3.2328695898E+00 6.569E-05 0.018 +12 -3.2328695932E+00 3.438E-05 0.020 +13 -3.2328695884E+00 1.496E-05 0.019 +14 -3.2328695872E+00 5.551E-06 0.018 +15 -3.2328695914E+00 3.468E-06 0.018 +16 -3.2328695910E+00 1.007E-06 0.017 +17 -3.2328695883E+00 7.686E-07 0.016 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -118,18 +122,18 @@ Total free energy : -1.2931478353E+01 (Ha) Band structure energy : -6.6067442987E-01 (Ha) Exchange correlation energy : -4.8040521924E+00 (Ha) Self and correction energy : -2.0626479486E+01 (Ha) --Entropy*kb*T : -1.4301452759E-12 (Ha) +-Entropy*kb*T : -1.4301452760E-12 (Ha) Fermi level : 7.4353232173E-02 (Ha) RMS force : 6.3580379936E-03 (Ha/Bohr) -Maximum force : 8.2265556774E-03 (Ha/Bohr) +Maximum force : 8.2265556775E-03 (Ha/Bohr) Time for force calculation : 0.017 (sec) Pressure : -6.7092820165E+00 (GPa) Maximum stress : 7.3474936564E+00 (GPa) -Time for stress calculation : 0.029 (sec) +Time for stress calculation : 0.026 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.713 sec +Total walltime : 0.651 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic index a3d2e094..69ca4ddb 100644 --- a/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic +++ b/tests/AlSi_orthogonal_quick_scf/high_accuracy/AlSi_orthogonal_quick_scf.refstatic @@ -7,13 +7,13 @@ Fractional coordinates of Al: Fractional coordinates of Si: 0.5200000000 0.0100000000 0.5500000000 0.0300000000 0.5300000000 0.5400000000 -Total free energy (Ha): -1.293147835303797E+01 +Total free energy (Ha): -1.293147835303796E+01 Atomic forces (Ha/Bohr): - 2.2435039247E-03 -5.1755377845E-03 -5.9880478534E-03 - 1.8568094149E-03 9.4368308528E-04 3.4321317884E-03 - -5.4309872924E-03 -1.5428649354E-03 -1.6984756887E-03 - 1.3306739528E-03 5.7747196347E-03 4.2543917537E-03 + 2.2435039247E-03 -5.1755377845E-03 -5.9880478535E-03 + 1.8568094149E-03 9.4368308529E-04 3.4321317884E-03 + -5.4309872924E-03 -1.5428649355E-03 -1.6984756887E-03 + 1.3306739527E-03 5.7747196347E-03 4.2543917538E-03 Stress (GPa): - 7.3474936564E+00 -2.6011304143E-02 -2.6021797544E-02 - -2.6011304143E-02 7.2032904885E+00 6.7866657396E-02 - -2.6021797544E-02 6.7866657396E-02 5.5770619045E+00 + 7.3474936564E+00 -2.6011304145E-02 -2.6021797544E-02 + -2.6011304145E-02 7.2032904885E+00 6.7866657397E-02 + -2.6021797544E-02 6.7866657397E-02 5.5770619045E+00 diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout index 2c0df344..00f40642 100644 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout +++ b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:00 2023 * +* Start time: Tue Sep 5 11:54:49 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.881712146300000 0.000000000000000 0.000000000000000 0.000000000000000 8.881712146300000 Volume: 7.0063218091E+02 (Bohr^3) +Density: 1.5719100550E-01 (amu/Bohr^3), 1.7614624542E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,31 +82,33 @@ Total number of atoms : 4 Total number of electrons : 14 Atom type 1 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 8.50 8.50 8.50 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 8.50 8.50 8.50 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 9.84 MB -Estimated memory per processor : 209.91 kB +Estimated total memory usage : 11.50 MB +Estimated memory per processor : 245.34 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2292162146E+00 9.459E-02 0.050 -2 -3.2329132156E+00 6.080E-02 0.012 -3 -3.2330118481E+00 4.141E-02 0.030 -4 -3.2328862129E+00 8.350E-03 0.012 -5 -3.2328862549E+00 5.108E-03 0.010 +1 -3.2292162146E+00 9.459E-02 0.055 +2 -3.2329132156E+00 6.080E-02 0.013 +3 -3.2330118481E+00 4.141E-02 0.013 +4 -3.2328862129E+00 8.350E-03 0.025 +5 -3.2328862549E+00 5.108E-03 0.011 6 -3.2328874970E+00 1.792E-03 0.010 -7 -3.2328875937E+00 7.982E-04 0.010 +7 -3.2328875937E+00 7.982E-04 0.011 8 -3.2328876516E+00 3.229E-04 0.010 -9 -3.2328876506E+00 1.130E-04 0.010 +9 -3.2328876506E+00 1.130E-04 0.009 10 -3.2328876492E+00 6.123E-05 0.009 -11 -3.2328876475E+00 1.268E-05 0.009 +11 -3.2328876475E+00 1.268E-05 0.008 12 -3.2328876428E+00 5.791E-06 0.008 -13 -3.2328876423E+00 1.897E-06 0.008 +13 -3.2328876423E+00 1.897E-06 0.012 14 -3.2328876486E+00 6.399E-07 0.008 Total number of SCF: 14 ==================================================================== @@ -115,18 +119,18 @@ Total free energy : -1.2931550595E+01 (Ha) Band structure energy : -6.6079172624E-01 (Ha) Exchange correlation energy : -4.8040303888E+00 (Ha) Self and correction energy : -2.0626368900E+01 (Ha) --Entropy*kb*T : -9.4328713542E-14 (Ha) -Fermi level : 7.6424618327E-02 (Ha) +-Entropy*kb*T : -9.4512118751E-14 (Ha) +Fermi level : 7.6423176335E-02 (Ha) RMS force : 6.3597789438E-03 (Ha/Bohr) -Maximum force : 8.2252976076E-03 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Maximum force : 8.2252976077E-03 (Ha/Bohr) +Time for force calculation : 0.022 (sec) Pressure : -6.7211363815E+00 (GPa) Maximum stress : 7.3570134441E+00 (GPa) -Time for stress calculation : 0.044 (sec) +Time for stress calculation : 0.039 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.847 sec +Total walltime : 0.318 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic index 4fbe5bcc..2b5f39ee 100644 --- a/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic +++ b/tests/AlSi_orthogonal_quick_scf/standard/AlSi_orthogonal_quick_scf.refstatic @@ -9,11 +9,11 @@ Fractional coordinates of Si: 0.0300000000 0.5300000000 0.5400000000 Total free energy (Ha): -1.293155059458416E+01 Atomic forces (Ha/Bohr): - 2.2461400929E-03 -5.1701153962E-03 -5.9900152092E-03 - 1.8621119027E-03 9.3614186344E-04 3.4324814314E-03 - -5.4391271392E-03 -1.5435290079E-03 -1.6943131027E-03 - 1.3308751436E-03 5.7775025407E-03 4.2518468806E-03 + 2.2461400929E-03 -5.1701153963E-03 -5.9900152093E-03 + 1.8621119027E-03 9.3614186348E-04 3.4324814314E-03 + -5.4391271393E-03 -1.5435290080E-03 -1.6943131027E-03 + 1.3308751437E-03 5.7775025408E-03 4.2518468806E-03 Stress (GPa): - 7.3570134441E+00 -3.0639814856E-02 -2.8451373441E-02 - -3.0639814856E-02 7.2131986551E+00 6.8191254330E-02 - -2.8451373441E-02 6.8191254330E-02 5.5931970452E+00 + 7.3570134441E+00 -3.0639814857E-02 -2.8451373438E-02 + -3.0639814857E-02 7.2131986551E+00 6.8191254328E-02 + -2.8451373438E-02 6.8191254328E-02 5.5931970452E+00 diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt index 76a2c4fc..3c9a3af0 100644 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt +++ b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refgeopt @@ -1,11 +1,11 @@ :RELAXSTEP: 1 -:E(Ha): -5.773944188859968E+00 +:E(Ha): -5.773944188855282E+00 :R(Bohr): 0.000000000000000 0.000000000000000 0.000000000000000 3.657724819665000 3.622889345192000 3.657724819665000 :F(Ha/Bohr): - 0.113122968476387 0.087363426606564 0.113122972460272 - -0.113122968476387 -0.087363426606564 -0.113122972460272 + 0.113122968476226 0.087363426606581 0.113122972460086 + -0.113122968476226 -0.087363426606581 -0.113122972460086 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -13,17 +13,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.5379263939E+02 1.5443383601E+00 5.1430715876E+00 - 1.5443383601E+00 -6.4463913379E+02 1.5445724907E+00 - 5.1430715876E+00 1.5445724907E+00 -6.5379264064E+02 + -6.5379263939E+02 1.5443383608E+00 5.1430715881E+00 + 1.5443383608E+00 -6.4463913379E+02 1.5445724915E+00 + 5.1430715881E+00 1.5445724915E+00 -6.5379264064E+02 :RELAXSTEP: 2 -:E(Ha): -5.775217982907479E+00 +:E(Ha): -5.775217982902660E+00 :R(Bohr): - 0.002194152919063 0.001694516331121 0.002194152996336 - 3.655530666745936 3.621194828860878 3.655530666668665 + 0.002194152919063 0.001694516331124 0.002194152996334 + 3.655530666745937 3.621194828860876 3.655530666668666 :F(Ha/Bohr): - 0.110394508792548 0.085413007128325 0.110394508345761 - -0.110394508792548 -0.085413007128325 -0.110394508345761 + 0.110394508792830 0.085413007130828 0.110394508345954 + -0.110394508792830 -0.085413007130828 -0.110394508345954 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -31,17 +31,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.5319396715E+02 9.1493297360E-01 4.3199422245E+00 - 9.1493297360E-01 -6.4451868716E+02 9.1514156224E-01 - 4.3199422245E+00 9.1514156224E-01 -6.5319396708E+02 + -6.5319396715E+02 9.1493297377E-01 4.3199422245E+00 + 9.1493297377E-01 -6.4451868716E+02 9.1514156254E-01 + 4.3199422245E+00 9.1514156254E-01 -6.5319396708E+02 :RELAXSTEP: 3 -:E(Ha): -5.794564313462868E+00 +:E(Ha): -5.794564313462902E+00 :R(Bohr): - 0.047353871689393 0.036634908053791 0.047353871583895 - 3.610370947975607 3.586254437138208 3.610370948081105 + 0.047353871707294 0.036634908068578 0.047353871601759 + 3.610370947957706 3.586254437123422 3.610370948063241 :F(Ha/Bohr): - 0.052502044864481 0.042846250507191 0.052502044569331 - -0.052502044864481 -0.042846250507191 -0.052502044569331 + 0.052502044842225 0.042846250488450 0.052502044547168 + -0.052502044842225 -0.042846250488450 -0.052502044547168 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -49,17 +49,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4416070626E+02 -8.6374801296E+00 -8.0132072628E+00 - -8.6374801296E+00 -6.4251345972E+02 -8.6374525289E+00 - -8.0132072628E+00 -8.6374525289E+00 -6.4416070662E+02 + -6.4416070626E+02 -8.6374801321E+00 -8.0132072659E+00 + -8.6374801321E+00 -6.4251345972E+02 -8.6374525313E+00 + -8.0132072659E+00 -8.6374525313E+00 -6.4416070662E+02 :RELAXSTEP: 4 -:E(Ha): -5.800179899163846E+00 +:E(Ha): -5.800179899159138E+00 :R(Bohr): - 0.088820879129265 0.070411629243660 0.088820878793030 - 3.568903940535733 3.552477715948339 3.568903940871969 + 0.088820879129314 0.070411629242808 0.088820878793112 + 3.568903940535685 3.552477715949192 3.568903940871888 :F(Ha/Bohr): - -0.002324757356003 -0.000907727955167 -0.002324756733716 - 0.002324757356003 0.000907727955167 0.002324756733716 + -0.002324757356026 -0.000907727953904 -0.002324756733819 + 0.002324757356026 0.000907727953904 0.002324756733819 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -67,17 +67,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4166077945E+02 -1.1480800057E+01 -1.1477735103E+01 - -1.1480800057E+01 -6.4165186369E+02 -1.1480994605E+01 - -1.1477735103E+01 -1.1480994605E+01 -6.4166077938E+02 + -6.4166077945E+02 -1.1480800056E+01 -1.1477735102E+01 + -1.1480800056E+01 -6.4165186370E+02 -1.1480994605E+01 + -1.1477735102E+01 -1.1480994605E+01 -6.4166077938E+02 :RELAXSTEP: 5 -:E(Ha): -5.800189058378008E+00 +:E(Ha): -5.800189058373350E+00 :R(Bohr): - 0.087173916972739 0.069431919791499 0.087173916868645 - 3.570550902692260 3.553457425400500 3.570550902796355 + 0.087173916972940 0.069431919791261 0.087173916868848 + 3.570550902692060 3.553457425400739 3.570550902796152 :F(Ha/Bohr): - -0.000123730410726 0.000338947124177 -0.000123729975629 - 0.000123730410726 -0.000338947124177 0.000123729975629 + -0.000123730410822 0.000338947124691 -0.000123729975766 + 0.000123730410822 -0.000338947124691 0.000123729975766 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -85,6 +85,6 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4165485708E+02 -1.1483635878E+01 -1.1484481368E+01 - -1.1483635878E+01 -6.4165449998E+02 -1.1483837756E+01 + -6.4165485708E+02 -1.1483635877E+01 -1.1484481368E+01 + -1.1483635877E+01 -6.4165449998E+02 -1.1483837756E+01 -1.1484481368E+01 -1.1483837756E+01 -6.4165485702E+02 diff --git a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout index 5069a222..844f168e 100644 --- a/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout +++ b/tests/AlSi_primitive_quick_relax/high_accuracy/AlSi_primitive_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:54:59 2023 * +* Start time: Tue Sep 5 13:40:21 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 3.483547447300000 0.000000000000000 3.483547447300000 3.483547447300000 3.483547447300000 0.000000000000000 Volume: 8.4546412886E+01 (Bohr^3) +Density: 6.5131726611E-01 (amu/Bohr^3), 7.2985786076E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,27 +98,29 @@ Total number of atoms : 2 Total number of electrons : 7 Atom type 1 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 49.11 MB -Estimated memory per processor : 523.89 kB +Estimated total memory usage : 58.23 MB +Estimated memory per processor : 621.08 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8893088206E+00 1.272E-01 0.286 -2 -2.8882436626E+00 9.276E-02 0.075 -3 -2.8869808745E+00 7.577E-03 0.076 -4 -2.8869745237E+00 4.190E-03 0.073 -5 -2.8869721137E+00 7.361E-04 0.069 -6 -2.8869720996E+00 1.900E-04 0.068 -7 -2.8869720924E+00 1.727E-05 0.066 -8 -2.8869720918E+00 2.124E-06 0.063 -9 -2.8869720944E+00 8.101E-07 0.063 +1 -2.8893088206E+00 1.272E-01 0.413 +2 -2.8882436626E+00 9.276E-02 0.129 +3 -2.8869808745E+00 7.577E-03 0.067 +4 -2.8869745237E+00 4.190E-03 0.068 +5 -2.8869721137E+00 7.361E-04 0.065 +6 -2.8869720996E+00 1.900E-04 0.065 +7 -2.8869720924E+00 1.727E-05 0.062 +8 -2.8869720918E+00 2.124E-06 0.059 +9 -2.8869720944E+00 8.101E-07 0.060 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -126,26 +130,26 @@ Total free energy : -5.7739441889E+00 (Ha) Band structure energy : 2.4072118467E+00 (Ha) Exchange correlation energy : -3.3642201342E+00 (Ha) Self and correction energy : -1.0315253562E+01 (Ha) --Entropy*kb*T : -7.0873324302E-12 (Ha) -Fermi level : 6.2746263748E-01 (Ha) +-Entropy*kb*T : -6.8106937068E-12 (Ha) +Fermi level : 6.2749542367E-01 (Ha) RMS force : 1.8227995283E-01 (Ha/Bohr) Maximum force : 1.8227995283E-01 (Ha/Bohr) -Time for force calculation : 0.056 (sec) +Time for force calculation : 0.048 (sec) Pressure : 6.5074147127E+02 (GPa) Maximum stress : 6.5379264064E+02 (GPa) -Time for stress calculation : 0.151 (sec) -Relax step time : 1.159 (sec) +Time for stress calculation : 0.113 (sec) +Relax step time : 1.424 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8876092224E+00 1.267E-03 0.081 -2 -2.8876090912E+00 8.738E-04 0.067 -3 -2.8876089919E+00 1.110E-04 0.065 -4 -2.8876089887E+00 5.093E-05 0.066 -5 -2.8876089897E+00 3.609E-06 0.063 -6 -2.8876089895E+00 1.392E-06 0.064 -7 -2.8876089915E+00 1.099E-07 0.061 +1 -2.8876092224E+00 1.267E-03 0.076 +2 -2.8876090912E+00 8.738E-04 0.064 +3 -2.8876089919E+00 1.110E-04 0.061 +4 -2.8876089887E+00 5.093E-05 0.062 +5 -2.8876089897E+00 3.609E-06 0.060 +6 -2.8876089895E+00 1.392E-06 0.058 +7 -2.8876089915E+00 1.099E-07 0.057 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -155,27 +159,27 @@ Total free energy : -5.7752179829E+00 (Ha) Band structure energy : 2.4070157253E+00 (Ha) Exchange correlation energy : -3.3641517306E+00 (Ha) Self and correction energy : -1.0315256751E+01 (Ha) --Entropy*kb*T : -1.5345782701E-11 (Ha) -Fermi level : 6.7189150706E-01 (Ha) +-Entropy*kb*T : -1.5611204484E-11 (Ha) +Fermi level : 6.7190592027E-01 (Ha) RMS force : 1.7795863798E-01 (Ha/Bohr) Maximum force : 1.7795863798E-01 (Ha/Bohr) -Time for force calculation : 0.055 (sec) +Time for force calculation : 0.058 (sec) Pressure : 6.5030220713E+02 (GPa) Maximum stress : 6.5319396715E+02 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 0.711 (sec) +Time for stress calculation : 0.111 (sec) +Relax step time : 0.640 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973878818E+00 2.647E-02 0.084 -2 -2.8973275946E+00 1.817E-02 0.071 -3 -2.8972827870E+00 2.319E-03 0.069 +1 -2.8973878818E+00 2.647E-02 0.077 +2 -2.8973275946E+00 1.817E-02 0.066 +3 -2.8972827870E+00 2.319E-03 0.089 4 -2.8972822027E+00 1.051E-03 0.069 -5 -2.8972821566E+00 7.368E-05 0.066 -6 -2.8972821554E+00 2.851E-05 0.065 -7 -2.8972821563E+00 2.419E-06 0.069 -8 -2.8972821567E+00 5.386E-07 0.063 +5 -2.8972821566E+00 7.368E-05 0.062 +6 -2.8972821554E+00 2.851E-05 0.061 +7 -2.8972821563E+00 2.419E-06 0.060 +8 -2.8972821567E+00 5.386E-07 0.057 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -185,26 +189,26 @@ Total free energy : -5.7945643135E+00 (Ha) Band structure energy : 2.4039567031E+00 (Ha) Exchange correlation energy : -3.3631068350E+00 (Ha) Self and correction energy : -1.0315289068E+01 (Ha) --Entropy*kb*T : -2.8560091851E-12 (Ha) -Fermi level : 6.6934786351E-01 (Ha) -RMS force : 8.5724737278E-02 (Ha/Bohr) -Maximum force : 8.5724737278E-02 (Ha/Bohr) -Time for force calculation : 0.055 (sec) +-Entropy*kb*T : -3.1325811522E-12 (Ha) +Fermi level : 6.6942241149E-01 (Ha) +RMS force : 8.5724737242E-02 (Ha/Bohr) +Maximum force : 8.5724737242E-02 (Ha/Bohr) +Time for force calculation : 0.047 (sec) Pressure : 6.4361162420E+02 (GPa) Maximum stress : 6.4416070662E+02 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 0.804 (sec) +Time for stress calculation : 0.144 (sec) +Relax step time : 0.767 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000845102E+00 2.191E-03 0.081 -2 -2.9000894621E+00 1.532E-03 0.068 -3 -2.9000898836E+00 6.211E-04 0.069 -4 -2.9000899508E+00 8.731E-05 0.067 -5 -2.9000899523E+00 1.808E-05 0.064 -6 -2.9000899499E+00 9.469E-06 0.064 -7 -2.9000899496E+00 5.297E-07 0.060 +1 -2.9000845102E+00 2.191E-03 0.074 +2 -2.9000894621E+00 1.532E-03 0.065 +3 -2.9000898836E+00 6.211E-04 0.066 +4 -2.9000899507E+00 8.731E-05 0.063 +5 -2.9000899523E+00 1.808E-05 0.060 +6 -2.9000899499E+00 9.469E-06 0.061 +7 -2.9000899496E+00 5.297E-07 0.058 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -214,25 +218,25 @@ Total free energy : -5.8001798992E+00 (Ha) Band structure energy : 2.4030677879E+00 (Ha) Exchange correlation energy : -3.3627995575E+00 (Ha) Self and correction energy : -1.0315293110E+01 (Ha) --Entropy*kb*T : -1.1660480393E-11 (Ha) -Fermi level : 6.2742049133E-01 (Ha) -RMS force : 3.4107126346E-03 (Ha/Bohr) -Maximum force : 3.4107126346E-03 (Ha/Bohr) -Time for force calculation : 0.055 (sec) +-Entropy*kb*T : -1.1392029532E-11 (Ha) +Fermi level : 6.2743991787E-01 (Ha) +RMS force : 3.4107126344E-03 (Ha/Bohr) +Maximum force : 3.4107126344E-03 (Ha/Bohr) +Time for force calculation : 0.047 (sec) Pressure : 6.4165780751E+02 (GPa) Maximum stress : 6.4166077945E+02 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 0.720 (sec) +Time for stress calculation : 0.132 (sec) +Relax step time : 0.661 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000944488E+00 5.142E-04 0.076 -2 -2.9000944923E+00 3.647E-04 0.068 -3 -2.9000945277E+00 2.991E-05 0.064 -4 -2.9000945264E+00 1.884E-05 0.063 -5 -2.9000945263E+00 2.774E-06 0.068 -6 -2.9000945292E+00 3.603E-07 0.060 +1 -2.9000944488E+00 5.142E-04 0.075 +2 -2.9000944923E+00 3.647E-04 0.064 +3 -2.9000945277E+00 2.991E-05 0.060 +4 -2.9000945264E+00 1.884E-05 0.059 +5 -2.9000945263E+00 2.774E-06 0.062 +6 -2.9000945292E+00 3.603E-07 0.103 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -242,19 +246,19 @@ Total free energy : -5.8001890584E+00 (Ha) Band structure energy : 2.4030659561E+00 (Ha) Exchange correlation energy : -3.3627991176E+00 (Ha) Self and correction energy : -1.0315293103E+01 (Ha) --Entropy*kb*T : -1.1711229768E-11 (Ha) -Fermi level : 6.2741703854E-01 (Ha) -RMS force : 3.8144917669E-04 (Ha/Bohr) -Maximum force : 3.8144917669E-04 (Ha/Bohr) -Time for force calculation : 0.055 (sec) -Pressure : 6.4165473802E+02 (GPa) +-Entropy*kb*T : -1.1441527134E-11 (Ha) +Fermi level : 6.2743647333E-01 (Ha) +RMS force : 3.8144917722E-04 (Ha/Bohr) +Maximum force : 3.8144917722E-04 (Ha/Bohr) +Time for force calculation : 0.047 (sec) +Pressure : 6.4165473803E+02 (GPa) Maximum stress : 6.4165485708E+02 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 0.641 (sec) +Time for stress calculation : 0.111 (sec) +Relax step time : 0.610 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.250 sec +Total walltime : 4.343 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt index 62b162ef..b741f860 100644 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt +++ b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refgeopt @@ -1,11 +1,11 @@ :RELAXSTEP: 1 -:E(Ha): -5.774163825437492E+00 +:E(Ha): -5.774163825434012E+00 :R(Bohr): 0.000000000000000 0.000000000000000 0.000000000000000 3.657724819665000 3.622889345192000 3.657724819665000 :F(Ha/Bohr): - 0.113139770628281 0.087368929971100 0.113139763970798 - -0.113139770628281 -0.087368929971100 -0.113139763970798 + 0.113139770628276 0.087368929971136 0.113139763970788 + -0.113139770628276 -0.087368929971136 -0.113139763970788 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -13,17 +13,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.5373541539E+02 1.5358155364E+00 5.1364935602E+00 - 1.5358155364E+00 -6.4458329707E+02 1.5364037537E+00 - 5.1364935602E+00 1.5364037537E+00 -6.5373541688E+02 + -6.5373541539E+02 1.5358155364E+00 5.1364935603E+00 + 1.5358155364E+00 -6.4458329707E+02 1.5364037538E+00 + 5.1364935603E+00 1.5364037538E+00 -6.5373541689E+02 :RELAXSTEP: 2 -:E(Ha): -5.775437935275552E+00 +:E(Ha): -5.775437935272137E+00 :R(Bohr): 0.002194196103526 0.001694404758356 0.002194195974413 - 3.655530623561474 3.621194940433644 3.655530623690587 + 3.655530623561474 3.621194940433643 3.655530623690587 :F(Ha/Bohr): - 0.110411027039840 0.085419023529961 0.110411024664740 - -0.110411027039840 -0.085419023529961 -0.110411024664740 + 0.110411027039955 0.085419023530075 0.110411024664845 + -0.110411027039955 -0.085419023530075 -0.110411024664845 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -31,17 +31,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.5313614259E+02 9.0682890659E-01 4.3139086021E+00 - 9.0682890659E-01 -6.4446221862E+02 9.0731929019E-01 - 4.3139086021E+00 9.0731929019E-01 -6.5313614220E+02 + -6.5313614260E+02 9.0682890669E-01 4.3139086021E+00 + 9.0682890669E-01 -6.4446221862E+02 9.0731929015E-01 + 4.3139086021E+00 9.0731929015E-01 -6.5313614220E+02 :RELAXSTEP: 3 -:E(Ha): -5.794556768421822E+00 +:E(Ha): -5.794556768419064E+00 :R(Bohr): - 0.047359563668326 0.036636400120512 0.047359562567641 - 3.610365255996675 3.586252945071489 3.610365257097359 + 0.047359563670294 0.036636400122045 0.047359562569605 + 3.610365255994706 3.586252945069954 3.610365257095395 :F(Ha/Bohr): - 0.052498938225036 0.042849311571086 0.052498939943199 - -0.052498938225036 -0.042849311571086 -0.052498939943199 + 0.052498938222458 0.042849311568900 0.052498939940669 + -0.052498938222458 -0.042849311568900 -0.052498939940669 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -49,17 +49,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4415620548E+02 -8.6396949567E+00 -8.0141975097E+00 - -8.6396949567E+00 -6.4250622311E+02 -8.6415211701E+00 - -8.0141975097E+00 -8.6415211701E+00 -6.4415620598E+02 + -6.4415620548E+02 -8.6396949570E+00 -8.0141975100E+00 + -8.6396949570E+00 -6.4250622311E+02 -8.6415211703E+00 + -8.0141975100E+00 -8.6415211703E+00 -6.4415620598E+02 :RELAXSTEP: 4 -:E(Ha): -5.800046313085624E+00 +:E(Ha): -5.800046313082476E+00 :R(Bohr): - 0.088817234444247 0.070409417644916 0.088817234618174 - 3.568907585220755 3.552479927547084 3.568907585046826 + 0.088817234444025 0.070409417644524 0.088817234617985 + 3.568907585220976 3.552479927547476 3.568907585047015 :F(Ha/Bohr): - -0.002316182978578 -0.000896147882701 -0.002316181899298 - 0.002316182978578 0.000896147882701 0.002316181899298 + -0.002316182978365 -0.000896147882175 -0.002316181899079 + 0.002316182978365 0.000896147882175 0.002316181899079 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -67,17 +67,17 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4167808183E+02 -1.1488628417E+01 -1.1484645019E+01 - -1.1488628417E+01 -6.4166849406E+02 -1.1490464116E+01 - -1.1484645019E+01 -1.1490464116E+01 -6.4167808184E+02 + -6.4167808183E+02 -1.1488628417E+01 -1.1484645018E+01 + -1.1488628417E+01 -6.4166849406E+02 -1.1490464115E+01 + -1.1484645018E+01 -1.1490464115E+01 -6.4167808184E+02 :RELAXSTEP: 5 -:E(Ha): -5.800057594119798E+00 +:E(Ha): -5.800057594116659E+00 :R(Bohr): - 0.087177352609414 0.069437155473653 0.087177353155337 - 3.570547467055587 3.553452189718348 3.570547466509663 + 0.087177352609397 0.069437155473562 0.087177353155354 + 3.570547467055603 3.553452189718437 3.570547466509645 :F(Ha/Bohr): - -0.000124428376470 0.000340548405068 -0.000124428470943 - 0.000124428376470 -0.000340548405068 0.000124428470943 + -0.000124428376366 0.000340548405307 -0.000124428470854 + 0.000124428376366 -0.000340548405307 0.000124428470854 :CELL: 4.9264800451E+00 4.9264800451E+00 4.9264800451E+00 :VOLUME: 8.4546412886E+01 :LATVEC: @@ -85,6 +85,6 @@ 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 :STRESS: - -6.4167181594E+02 -1.1491312956E+01 -1.1491173282E+01 - -1.1491312956E+01 -6.4167099339E+02 -1.1493172604E+01 - -1.1491173282E+01 -1.1493172604E+01 -6.4167181583E+02 + -6.4167181594E+02 -1.1491312955E+01 -1.1491173282E+01 + -1.1491312955E+01 -6.4167099339E+02 -1.1493172603E+01 + -1.1491173282E+01 -1.1493172603E+01 -6.4167181583E+02 diff --git a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout index 640b2f13..85a6c06f 100644 --- a/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout +++ b/tests/AlSi_primitive_quick_relax/standard/AlSi_primitive_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:04 2023 * +* Start time: Tue Sep 5 11:54:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 3.483547447300000 0.000000000000000 3.483547447300000 3.483547447300000 3.483547447300000 0.000000000000000 Volume: 8.4546412886E+01 (Bohr^3) +Density: 6.5131726611E-01 (amu/Bohr^3), 7.2985786076E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,27 +98,29 @@ Total number of atoms : 2 Total number of electrons : 7 Atom type 1 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 15.44 MB -Estimated memory per processor : 329.45 kB +Estimated total memory usage : 18.31 MB +Estimated memory per processor : 390.61 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8895143837E+00 1.271E-01 0.187 -2 -2.8883634626E+00 9.291E-02 0.052 -3 -2.8870907136E+00 7.331E-03 0.050 -4 -2.8870819524E+00 1.588E-03 0.049 -5 -2.8870819458E+00 7.338E-04 0.050 -6 -2.8870819116E+00 3.100E-05 0.046 -7 -2.8870819086E+00 1.741E-05 0.047 -8 -2.8870819120E+00 1.330E-06 0.043 -9 -2.8870819127E+00 7.860E-07 0.044 +1 -2.8895143837E+00 1.271E-01 0.160 +2 -2.8883634626E+00 9.291E-02 0.075 +3 -2.8870907136E+00 7.331E-03 0.045 +4 -2.8870819524E+00 1.588E-03 0.081 +5 -2.8870819458E+00 7.338E-04 0.044 +6 -2.8870819116E+00 3.100E-05 0.042 +7 -2.8870819086E+00 1.741E-05 0.042 +8 -2.8870819120E+00 1.330E-06 0.040 +9 -2.8870819127E+00 7.860E-07 0.040 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -126,25 +130,25 @@ Total free energy : -5.7741638254E+00 (Ha) Band structure energy : 2.4070078967E+00 (Ha) Exchange correlation energy : -3.3642210981E+00 (Ha) Self and correction energy : -1.0315270074E+01 (Ha) --Entropy*kb*T : -8.4184872923E-12 (Ha) -Fermi level : 6.7146492940E-01 (Ha) +-Entropy*kb*T : -8.6026138259E-12 (Ha) +Fermi level : 6.7148283667E-01 (Ha) RMS force : 1.8230343884E-01 (Ha/Bohr) Maximum force : 1.8230343884E-01 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +Time for force calculation : 0.076 (sec) Pressure : 6.5068470978E+02 (GPa) -Maximum stress : 6.5373541688E+02 (GPa) -Time for stress calculation : 0.241 (sec) -Relax step time : 1.094 (sec) +Maximum stress : 6.5373541689E+02 (GPa) +Time for stress calculation : 0.177 (sec) +Relax step time : 0.875 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8877192084E+00 1.279E-03 0.057 -2 -2.8877190697E+00 8.709E-04 0.050 -3 -2.8877189699E+00 1.117E-04 0.046 -4 -2.8877189680E+00 2.224E-05 0.048 -5 -2.8877189682E+00 3.532E-06 0.044 -6 -2.8877189676E+00 1.948E-07 0.043 +1 -2.8877192084E+00 1.279E-03 0.051 +2 -2.8877190697E+00 8.709E-04 0.044 +3 -2.8877189699E+00 1.117E-04 0.042 +4 -2.8877189680E+00 2.224E-05 0.041 +5 -2.8877189682E+00 3.532E-06 0.040 +6 -2.8877189676E+00 1.948E-07 0.039 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -154,27 +158,27 @@ Total free energy : -5.7754379353E+00 (Ha) Band structure energy : 2.4068113390E+00 (Ha) Exchange correlation energy : -3.3641525948E+00 (Ha) Self and correction energy : -1.0315273220E+01 (Ha) --Entropy*kb*T : -2.3963589323E-11 (Ha) -Fermi level : 6.7226554644E-01 (Ha) +-Entropy*kb*T : -2.4138801194E-11 (Ha) +Fermi level : 6.7227174136E-01 (Ha) RMS force : 1.7798201831E-01 (Ha/Bohr) Maximum force : 1.7798201831E-01 (Ha/Bohr) -Time for force calculation : 0.088 (sec) +Time for force calculation : 0.074 (sec) Pressure : 6.5024483447E+02 (GPa) -Maximum stress : 6.5313614259E+02 (GPa) -Time for stress calculation : 0.239 (sec) -Relax step time : 0.664 (sec) +Maximum stress : 6.5313614260E+02 (GPa) +Time for stress calculation : 0.174 (sec) +Relax step time : 0.542 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8973879001E+00 2.673E-02 0.060 -2 -2.8973238341E+00 1.811E-02 0.051 -3 -2.8972788846E+00 2.333E-03 0.049 -4 -2.8972784170E+00 4.318E-04 0.048 -5 -2.8972783819E+00 7.278E-05 0.047 -6 -2.8972783819E+00 3.740E-06 0.045 -7 -2.8972783826E+00 2.257E-06 0.045 -8 -2.8972783842E+00 2.233E-07 0.043 +1 -2.8973879001E+00 2.673E-02 0.053 +2 -2.8973238341E+00 1.811E-02 0.045 +3 -2.8972788846E+00 2.333E-03 0.043 +4 -2.8972784170E+00 4.318E-04 0.042 +5 -2.8972783819E+00 7.278E-05 0.043 +6 -2.8972783819E+00 3.740E-06 0.041 +7 -2.8972783826E+00 2.257E-06 0.040 +8 -2.8972783842E+00 2.233E-07 0.039 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -184,26 +188,26 @@ Total free energy : -5.7945567684E+00 (Ha) Band structure energy : 2.4039679682E+00 (Ha) Exchange correlation energy : -3.3631070549E+00 (Ha) Self and correction energy : -1.0315305740E+01 (Ha) --Entropy*kb*T : -6.7110485457E-12 (Ha) -Fermi level : 6.7004689844E-01 (Ha) -RMS force : 8.5722463287E-02 (Ha/Bohr) -Maximum force : 8.5722463287E-02 (Ha/Bohr) -Time for force calculation : 0.087 (sec) +-Entropy*kb*T : -6.8907046654E-12 (Ha) +Fermi level : 6.7006863948E-01 (Ha) +RMS force : 8.5722463283E-02 (Ha/Bohr) +Maximum force : 8.5722463283E-02 (Ha/Bohr) +Time for force calculation : 0.076 (sec) Pressure : 6.4360621152E+02 (GPa) Maximum stress : 6.4415620598E+02 (GPa) -Time for stress calculation : 0.237 (sec) -Relax step time : 0.765 (sec) +Time for stress calculation : 0.173 (sec) +Relax step time : 0.634 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000214503E+00 2.182E-03 0.056 -2 -2.9000229341E+00 1.538E-03 0.050 -3 -2.9000231612E+00 2.344E-04 0.047 -4 -2.9000231667E+00 8.342E-05 0.046 -5 -2.9000231626E+00 1.198E-05 0.045 -6 -2.9000231615E+00 2.731E-06 0.044 -7 -2.9000231565E+00 5.295E-07 0.044 +1 -2.9000214503E+00 2.182E-03 0.050 +2 -2.9000229341E+00 1.538E-03 0.044 +3 -2.9000231612E+00 2.344E-04 0.042 +4 -2.9000231667E+00 8.342E-05 0.041 +5 -2.9000231626E+00 1.198E-05 0.041 +6 -2.9000231615E+00 2.731E-06 0.040 +7 -2.9000231565E+00 5.295E-07 0.039 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -213,25 +217,25 @@ Total free energy : -5.8000463131E+00 (Ha) Band structure energy : 2.4031935353E+00 (Ha) Exchange correlation energy : -3.3627971395E+00 (Ha) Self and correction energy : -1.0315309550E+01 (Ha) --Entropy*kb*T : -8.4165728863E-12 (Ha) -Fermi level : 6.2770669624E-01 (Ha) -RMS force : 3.3959510021E-03 (Ha/Bohr) -Maximum force : 3.3959510021E-03 (Ha/Bohr) -Time for force calculation : 0.087 (sec) +-Entropy*kb*T : -8.2359789017E-12 (Ha) +Fermi level : 6.2772463785E-01 (Ha) +RMS force : 3.3959510017E-03 (Ha/Bohr) +Maximum force : 3.3959510017E-03 (Ha/Bohr) +Time for force calculation : 0.074 (sec) Pressure : 6.4167488591E+02 (GPa) Maximum stress : 6.4167808184E+02 (GPa) -Time for stress calculation : 0.238 (sec) -Relax step time : 0.710 (sec) +Time for stress calculation : 0.172 (sec) +Relax step time : 0.579 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9000287525E+00 5.135E-04 0.068 -2 -2.9000287693E+00 3.664E-04 0.048 -3 -2.9000287861E+00 2.697E-05 0.045 -4 -2.9000287914E+00 1.444E-05 0.045 -5 -2.9000287915E+00 2.653E-06 0.045 -6 -2.9000287971E+00 1.759E-07 0.041 +1 -2.9000287525E+00 5.135E-04 0.049 +2 -2.9000287693E+00 3.664E-04 0.044 +3 -2.9000287861E+00 2.697E-05 0.041 +4 -2.9000287914E+00 1.444E-05 0.043 +5 -2.9000287915E+00 2.653E-06 0.040 +6 -2.9000287971E+00 1.759E-07 0.037 Total number of SCF: 6 ==================================================================== Energy and force calculation @@ -241,19 +245,19 @@ Total free energy : -5.8000575941E+00 (Ha) Band structure energy : 2.4031898209E+00 (Ha) Exchange correlation energy : -3.3627968290E+00 (Ha) Self and correction energy : -1.0315309550E+01 (Ha) --Entropy*kb*T : -8.4348374147E-12 (Ha) -Fermi level : 6.2770483036E-01 (Ha) -RMS force : 3.8332503368E-04 (Ha/Bohr) -Maximum force : 3.8332503368E-04 (Ha/Bohr) -Time for force calculation : 0.087 (sec) +-Entropy*kb*T : -8.2550372837E-12 (Ha) +Fermi level : 6.2772265415E-01 (Ha) +RMS force : 3.8332503383E-04 (Ha/Bohr) +Maximum force : 3.8332503383E-04 (Ha/Bohr) +Time for force calculation : 0.074 (sec) Pressure : 6.4167154172E+02 (GPa) Maximum stress : 6.4167181594E+02 (GPa) -Time for stress calculation : 0.238 (sec) -Relax step time : 0.667 (sec) +Time for stress calculation : 0.172 (sec) +Relax step time : 0.534 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.991 sec +Total walltime : 3.237 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout b/tests/Au_fcc211/high_accuracy/Au_fcc211.refout index 83760e9f..f3ae1920 100644 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refout +++ b/tests/Au_fcc211/high_accuracy/Au_fcc211.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:06:41 2023 * +* Start time: Tue Sep 5 13:42:49 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 5.444722215136416 0.000000000000000 5.444722215136416 5.444722215136416 5.444722215136416 0.000000000000000 Volume: 6.4563516027E+02 (Bohr^3) +Density: 6.1014821410E-01 (amu/Bohr^3), 6.8372434367E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,51 +82,52 @@ Total number of atoms : 2 Total number of electrons : 38 Atom type 1 (valence electrons) : Au 19 Pseudopotential : ../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 +Atomic mass : 196.96657 Pseudocharge radii of atom type 1 : 6.50 6.50 6.50 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 1.29 GB -Estimated memory per processor : 13.79 MB +Estimated total memory usage : 1.52 GB +Estimated memory per processor : 16.25 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4313727392E+02 8.095E-02 6.629 -2 -1.4343626162E+02 2.381E-02 2.199 -3 -1.4349307318E+02 2.069E-02 2.329 -4 -1.4349754088E+02 1.369E-02 2.266 -5 -1.4349721579E+02 3.667E-03 2.204 -6 -1.4349730510E+02 2.103E-03 2.136 -7 -1.4349734972E+02 1.257E-03 2.271 -8 -1.4349736993E+02 4.772E-04 2.206 -9 -1.4349737654E+02 3.246E-04 2.083 -10 -1.4349737925E+02 7.931E-05 2.014 -11 -1.4349737953E+02 6.094E-05 2.023 -12 -1.4349737962E+02 1.752E-05 2.000 -13 -1.4349737964E+02 9.142E-06 2.007 -14 -1.4349737965E+02 3.989E-06 1.973 -15 -1.4349737965E+02 2.032E-06 1.978 -16 -1.4349737965E+02 8.777E-07 1.839 +1 -1.4313727619E+02 8.095E-02 4.784 +2 -1.4343626207E+02 2.381E-02 1.756 +3 -1.4349307320E+02 2.069E-02 1.745 +4 -1.4349754088E+02 1.369E-02 1.719 +5 -1.4349721579E+02 3.667E-03 1.673 +6 -1.4349730510E+02 2.103E-03 1.594 +7 -1.4349734972E+02 1.257E-03 1.693 +8 -1.4349736993E+02 4.772E-04 1.672 +9 -1.4349737654E+02 3.246E-04 1.572 +10 -1.4349737925E+02 7.931E-05 1.519 +11 -1.4349737953E+02 6.094E-05 1.559 +12 -1.4349737962E+02 1.752E-05 1.509 +13 -1.4349737964E+02 9.142E-06 1.490 +14 -1.4349737965E+02 3.989E-06 1.422 +15 -1.4349737965E+02 2.032E-06 1.460 +16 -1.4349737965E+02 8.777E-07 1.397 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.4349737965E+02 (Ha/atom) -Total free energy : -2.8699475930E+02 (Ha) +Total free energy : -2.8699475929E+02 (Ha) Band structure energy : -4.5066125025E+01 (Ha) Exchange correlation energy : -4.6632633327E+01 (Ha) Self and correction energy : -2.4623761191E+02 (Ha) --Entropy*kb*T : -1.4002476149E-02 (Ha) -Fermi level : -1.2670980021E-01 (Ha) -RMS force : 4.8120719267E-03 (Ha/Bohr) -Maximum force : 4.8120719267E-03 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -1.3272567916E+01 (GPa) -Maximum stress : 1.3367852504E+01 (GPa) -Time for stress calculation : 0.093 (sec) +-Entropy*kb*T : -1.4002476151E-02 (Ha) +Fermi level : -1.2670980022E-01 (Ha) +RMS force : 4.8120714710E-03 (Ha/Bohr) +Maximum force : 4.8120714710E-03 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : -1.3272567972E+01 (GPa) +Maximum stress : 1.3367852563E+01 (GPa) +Time for stress calculation : 0.082 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 40.248 sec +Total walltime : 30.829 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic b/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic index 882a3abc..0c931e9a 100644 --- a/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic +++ b/tests/Au_fcc211/high_accuracy/Au_fcc211.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Au: 0.0000000000 0.0300000000 0.0100000000 0.4800000000 0.1000000000 0.0800000000 -Total free energy (Ha): -2.869947592952236E+02 +Total free energy (Ha): -2.869947592947555E+02 Atomic forces (Ha/Bohr): - -4.4886836746E-03 1.2259799349E-03 1.2266736714E-03 - 4.4886836746E-03 -1.2259799349E-03 -1.2266736714E-03 + -4.4886833575E-03 1.2259796357E-03 1.2266733433E-03 + 4.4886833575E-03 -1.2259796357E-03 -1.2266733433E-03 Stress (GPa): - 1.3082083620E+01 2.0986655878E+00 2.0986184203E+00 - 2.0986655878E+00 1.3367767626E+01 -2.1365955192E+00 - 2.0986184203E+00 -2.1365955192E+00 1.3367852504E+01 + 1.3082083679E+01 2.0986655829E+00 2.0986184076E+00 + 2.0986655829E+00 1.3367767674E+01 -2.1365955169E+00 + 2.0986184076E+00 -2.1365955169E+00 1.3367852563E+01 diff --git a/tests/Au_fcc211/standard/Au_fcc211.refout b/tests/Au_fcc211/standard/Au_fcc211.refout index d624a221..c3233496 100644 --- a/tests/Au_fcc211/standard/Au_fcc211.refout +++ b/tests/Au_fcc211/standard/Au_fcc211.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:27 2023 * +* Start time: Tue Sep 5 11:54:56 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 5.444722215136416 0.000000000000000 5.444722215136416 5.444722215136416 5.444722215136416 0.000000000000000 Volume: 6.4563516027E+02 (Bohr^3) +Density: 6.1014821410E-01 (amu/Bohr^3), 6.8372434367E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,28 +84,29 @@ Total number of atoms : 2 Total number of electrons : 38 Atom type 1 (valence electrons) : Au 19 Pseudopotential : ../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 +Atomic mass : 196.96657 Pseudocharge radii of atom type 1 : 7.00 7.11 7.11 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 169.77 MB -Estimated memory per processor : 3.54 MB +Estimated total memory usage : 200.11 MB +Estimated memory per processor : 4.17 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4349273777E+02 3.401E-02 1.225 -2 -1.4349939324E+02 1.727E-02 0.405 -3 -1.4349713606E+02 6.677E-03 0.393 -4 -1.4349715801E+02 4.669E-03 0.395 -5 -1.4349729080E+02 1.758E-03 0.389 -6 -1.4349734077E+02 9.200E-04 0.385 -7 -1.4349737627E+02 2.639E-04 0.380 -8 -1.4349738168E+02 1.294E-04 0.374 -9 -1.4349738303E+02 4.980E-05 0.363 -10 -1.4349738320E+02 3.247E-05 0.364 -11 -1.4349738329E+02 9.259E-06 0.352 -12 -1.4349738330E+02 5.731E-06 0.354 -13 -1.4349738330E+02 1.732E-06 0.344 -14 -1.4349738330E+02 8.590E-07 0.361 +1 -1.4349273787E+02 3.401E-02 0.958 +2 -1.4349939319E+02 1.727E-02 0.330 +3 -1.4349713605E+02 6.677E-03 0.344 +4 -1.4349715802E+02 4.669E-03 0.324 +5 -1.4349729080E+02 1.758E-03 0.324 +6 -1.4349734077E+02 9.200E-04 0.317 +7 -1.4349737627E+02 2.639E-04 0.311 +8 -1.4349738168E+02 1.294E-04 0.530 +9 -1.4349738303E+02 4.980E-05 0.297 +10 -1.4349738320E+02 3.246E-05 0.302 +11 -1.4349738329E+02 9.259E-06 0.318 +12 -1.4349738330E+02 5.731E-06 0.290 +13 -1.4349738330E+02 1.732E-06 0.281 +14 -1.4349738330E+02 8.591E-07 0.276 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -113,18 +116,18 @@ Total free energy : -2.8699476660E+02 (Ha) Band structure energy : -4.5066149290E+01 (Ha) Exchange correlation energy : -4.6632628919E+01 (Ha) Self and correction energy : -2.4623762420E+02 (Ha) --Entropy*kb*T : -1.4002397840E-02 (Ha) -Fermi level : -1.2671009592E-01 (Ha) -RMS force : 4.8137317821E-03 (Ha/Bohr) -Maximum force : 4.8137317821E-03 (Ha/Bohr) -Time for force calculation : 0.018 (sec) -Pressure : -1.3274425752E+01 (GPa) -Maximum stress : 1.3369750524E+01 (GPa) -Time for stress calculation : 0.038 (sec) +-Entropy*kb*T : -1.4002397842E-02 (Ha) +Fermi level : -1.2671009591E-01 (Ha) +RMS force : 4.8137318370E-03 (Ha/Bohr) +Maximum force : 4.8137318370E-03 (Ha/Bohr) +Time for force calculation : 0.017 (sec) +Pressure : -1.3274425782E+01 (GPa) +Maximum stress : 1.3369750555E+01 (GPa) +Time for stress calculation : 0.028 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.978 sec +Total walltime : 5.506 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_fcc211/standard/Au_fcc211.refstatic b/tests/Au_fcc211/standard/Au_fcc211.refstatic index 75eb619b..77d2d755 100644 --- a/tests/Au_fcc211/standard/Au_fcc211.refstatic +++ b/tests/Au_fcc211/standard/Au_fcc211.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Au: 0.0000000000 0.0300000000 0.0100000000 0.4800000000 0.1000000000 0.0800000000 -Total free energy (Ha): -2.869947665984588E+02 +Total free energy (Ha): -2.869947665984392E+02 Atomic forces (Ha/Bohr): - -4.4897371075E-03 1.2276662227E-03 1.2276440940E-03 - 4.4897371075E-03 -1.2276662227E-03 -1.2276440940E-03 + -4.4897371264E-03 1.2276663010E-03 1.2276441617E-03 + 4.4897371264E-03 -1.2276663010E-03 -1.2276441617E-03 Stress (GPa): - 1.3083810666E+01 2.0982570712E+00 2.0982359728E+00 - 2.0982570712E+00 1.3369716066E+01 -2.1363771011E+00 - 2.0982359728E+00 -2.1363771011E+00 1.3369750524E+01 + 1.3083810693E+01 2.0982570537E+00 2.0982359587E+00 + 2.0982570537E+00 1.3369716097E+01 -2.1363770911E+00 + 2.0982359587E+00 -2.1363770911E+00 1.3369750555E+01 diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt index 5f8a48c6..f72c136c 100644 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt +++ b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.inpt @@ -11,7 +11,7 @@ EXCHANGE_CORRELATION: GGA_PBE PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.15 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 MAXIT_SCF: 100 MIXING_VARIABLE: density MIXING_PRECOND: none diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout index 29bf33fe..aaf88c6d 100644 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout +++ b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:25:49 2023 * +* Start time: Tue Sep 5 13:58:45 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,11 +28,11 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: none MIXING_PARAMETER: 0.3 @@ -41,6 +41,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 22.676713510043140 0.000000000000000 0.000000000000000 0.000000000000000 22.676713510043140 Volume: 3.9647814899E+03 (Bohr^3) +Density: 1.9871619105E-01 (amu/Bohr^3), 2.2267884124E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -83,46 +85,50 @@ Total number of atoms : 4 Total number of electrons : 76 Atom type 1 (valence electrons) : Au 19 Pseudopotential : ../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 5.78 5.82 5.82 (x, y, z dir) +Atomic mass : 196.966569 +Pseudocharge radii of atom type 1 : 5.93 5.97 5.97 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 5.70 GB -Estimated memory per processor : 60.75 MB +Estimated total memory usage : 6.76 GB +Estimated memory per processor : 72.15 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4333976554E+02 4.790E-02 9.779 -2 -1.4344544606E+02 1.583E-02 2.812 -3 -1.4345670355E+02 1.174E-02 2.774 -4 -1.4345665377E+02 6.528E-03 2.780 -5 -1.4345646048E+02 4.148E-03 4.550 -6 -1.4345649429E+02 2.715E-03 2.752 -7 -1.4345641613E+02 7.228E-04 2.742 -8 -1.4345641667E+02 4.007E-04 2.626 -9 -1.4345641626E+02 2.393E-04 2.618 -10 -1.4345641650E+02 7.206E-05 2.559 -11 -1.4345641657E+02 3.184E-05 2.522 -12 -1.4345641667E+02 2.099E-05 2.488 -13 -1.4345641658E+02 7.827E-06 2.478 -Total number of SCF: 13 +1 -1.4333950315E+02 4.796E-02 8.703 +2 -1.4344545152E+02 1.587E-02 2.501 +3 -1.4345670647E+02 1.175E-02 2.519 +4 -1.4345665725E+02 6.543E-03 2.498 +5 -1.4345646119E+02 4.153E-03 2.473 +6 -1.4345649600E+02 2.720E-03 2.452 +7 -1.4345641567E+02 7.240E-04 2.389 +8 -1.4345641654E+02 4.018E-04 2.367 +9 -1.4345641625E+02 2.400E-04 2.435 +10 -1.4345641657E+02 7.235E-05 2.276 +11 -1.4345641663E+02 3.186E-05 2.268 +12 -1.4345641664E+02 2.105E-05 2.248 +13 -1.4345641663E+02 7.913E-06 2.241 +14 -1.4345641664E+02 3.538E-06 2.202 +15 -1.4345641664E+02 1.796E-06 2.189 +16 -1.4345641664E+02 9.973E-07 2.178 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.4346108804E+02 (Ha/atom) -Total free energy : -5.7384435215E+02 (Ha) -Band structure energy : -9.8729188780E+01 (Ha) -Exchange correlation energy : -9.3496716073E+01 (Ha) +Free energy per atom : -1.4346108810E+02 (Ha/atom) +Total free energy : -5.7384435242E+02 (Ha) +Band structure energy : -9.8729251056E+01 (Ha) +Exchange correlation energy : -9.3496684990E+01 (Ha) Self and correction energy : -4.9247561106E+02 (Ha) --Entropy*kb*T : -4.1467104138E-03 (Ha) -Fermi level : -1.8884003533E-01 (Ha) +-Entropy*kb*T : -4.1467104746E-03 (Ha) +Fermi level : -1.8884027487E-01 (Ha) DFT-D3 correction : -1.8685839468E-02 (Ha) -RMS force : 5.5078213601E-03 (Ha/Bohr) -Maximum force : 5.5210041610E-03 (Ha/Bohr) -Time for force calculation : 0.087 (sec) +RMS force : 5.4938778190E-03 (Ha/Bohr) +Maximum force : 5.4985740250E-03 (Ha/Bohr) +Time for force calculation : 0.086 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 44.581 sec +Total walltime : 44.967 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic index 8cd039b2..4b5878e4 100644 --- a/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic +++ b/tests/Au_wire_d3/high_accuracy/Au_wire_d3.refstatic @@ -6,9 +6,9 @@ Fractional coordinates of Au: 0.2500000000 0.5850000000 0.5850000000 0.7500000000 0.4150000000 0.5850000000 0.7500000000 0.5850000000 0.4150000000 -Total free energy (Ha): -5.738443521465329E+02 +Total free energy (Ha): -5.738443524178157E+02 Atomic forces (Ha/Bohr): - 3.3032400737E-07 3.8905254279E-03 3.8757557758E-03 - -4.1416602381E-06 -3.8948364523E-03 -3.8886003878E-03 - 3.4765754080E-06 3.8993980318E-03 -3.8999273005E-03 - 3.3476082269E-07 -3.8950870074E-03 3.9127719125E-03 + -1.9277317443E-06 3.8818793129E-03 3.8865828901E-03 + 1.3900473173E-06 -3.8762873092E-03 -3.8860777477E-03 + -7.1524275047E-07 3.8830047748E-03 -3.8880660529E-03 + 1.2529271775E-06 -3.8885967785E-03 3.8875609105E-03 diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.inpt b/tests/Au_wire_d3/standard/Au_wire_d3.inpt index 06d667ca..61bfa981 100644 --- a/tests/Au_wire_d3/standard/Au_wire_d3.inpt +++ b/tests/Au_wire_d3/standard/Au_wire_d3.inpt @@ -6,12 +6,11 @@ LATVEC: 0.000000000000000 0.000000000000000 1.000000000000000 BC: P D D KPOINT_GRID: 2 1 1 -# KPOINT_SHIFT: 0.5 0.0 0.0 EXCHANGE_CORRELATION: GGA_PBE PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.35 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 MAXIT_SCF: 100 MIXING_VARIABLE: density MIXING_PRECOND: none diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refout b/tests/Au_wire_d3/standard/Au_wire_d3.refout index 3ac2398a..ae0c3d52 100644 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refout +++ b/tests/Au_wire_d3/standard/Au_wire_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:29:47 2023 * +* Start time: Tue Sep 5 12:03:18 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,11 +28,11 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: none MIXING_PARAMETER: 0.3 @@ -41,6 +41,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 22.676713510043140 0.000000000000000 0.000000000000000 0.000000000000000 22.676713510043140 Volume: 3.9647814899E+03 (Bohr^3) +Density: 1.9871619105E-01 (amu/Bohr^3), 2.2267884124E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -83,44 +85,47 @@ Total number of atoms : 4 Total number of electrons : 76 Atom type 1 (valence electrons) : Au 19 Pseudopotential : ../psps/79_Au_19_2.4_2.5_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 6.70 6.63 6.63 (x, y, z dir) +Atomic mass : 196.966569 +Pseudocharge radii of atom type 1 : 7.04 7.33 7.33 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 480.03 MB -Estimated memory per processor : 10.00 MB +Estimated total memory usage : 570.57 MB +Estimated memory per processor : 11.89 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.4345589550E+02 3.159E-02 0.821 -2 -1.4345658642E+02 9.122E-03 0.231 -3 -1.4345680232E+02 6.144E-03 0.227 -4 -1.4345661884E+02 3.788E-03 0.227 -5 -1.4345660969E+02 2.535E-03 0.225 -6 -1.4345656232E+02 1.022E-03 0.221 -7 -1.4345655625E+02 2.922E-04 0.221 -8 -1.4345655674E+02 1.645E-04 0.221 -9 -1.4345655650E+02 5.500E-05 0.217 -10 -1.4345655643E+02 1.628E-05 0.208 -11 -1.4345655645E+02 5.822E-06 0.205 -Total number of SCF: 11 +1 -1.4345587279E+02 3.160E-02 0.762 +2 -1.4345658063E+02 9.122E-03 0.199 +3 -1.4345680263E+02 6.155E-03 0.196 +4 -1.4345661798E+02 3.787E-03 0.222 +5 -1.4345660957E+02 2.536E-03 0.220 +6 -1.4345656237E+02 1.026E-03 0.185 +7 -1.4345655626E+02 2.924E-04 0.193 +8 -1.4345655680E+02 1.646E-04 0.186 +9 -1.4345655656E+02 5.518E-05 0.185 +10 -1.4345655652E+02 1.632E-05 0.185 +11 -1.4345655652E+02 5.839E-06 0.182 +12 -1.4345655651E+02 2.255E-06 0.177 +13 -1.4345655652E+02 9.472E-07 0.177 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.4346122791E+02 (Ha/atom) -Total free energy : -5.7384491162E+02 (Ha) -Band structure energy : -9.8728638901E+01 (Ha) -Exchange correlation energy : -9.3497684086E+01 (Ha) +Free energy per atom : -1.4346122798E+02 (Ha/atom) +Total free energy : -5.7384491190E+02 (Ha) +Band structure energy : -9.8728656931E+01 (Ha) +Exchange correlation energy : -9.3497684553E+01 (Ha) Self and correction energy : -4.9247501669E+02 (Ha) --Entropy*kb*T : -4.1467104753E-03 (Ha) -Fermi level : -1.8888543981E-01 (Ha) +-Entropy*kb*T : -4.1467104768E-03 (Ha) +Fermi level : -1.8888544600E-01 (Ha) DFT-D3 correction : -1.8685839468E-02 (Ha) -RMS force : 5.5436546267E-03 (Ha/Bohr) -Maximum force : 5.5532932583E-03 (Ha/Bohr) -Time for force calculation : 0.016 (sec) +RMS force : 5.5306875029E-03 (Ha/Bohr) +Maximum force : 5.5323019038E-03 (Ha/Bohr) +Time for force calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.608 sec +Total walltime : 3.318 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic b/tests/Au_wire_d3/standard/Au_wire_d3.refstatic index 5f186546..409891b9 100644 --- a/tests/Au_wire_d3/standard/Au_wire_d3.refstatic +++ b/tests/Au_wire_d3/standard/Au_wire_d3.refstatic @@ -6,9 +6,9 @@ Fractional coordinates of Au: 0.2500000000 0.5850000000 0.5850000000 0.7500000000 0.4150000000 0.5850000000 0.7500000000 0.5850000000 0.4150000000 -Total free energy (Ha): -5.738449116220606E+02 +Total free energy (Ha): -5.738449119038494E+02 Atomic forces (Ha/Bohr): - -1.7079195530E-05 3.9206478701E-03 3.9236849723E-03 - -8.5457444294E-06 -3.9025462555E-03 -3.9164241425E-03 - 6.6270599373E-06 3.9027053335E-03 -3.9399415909E-03 - 1.8997880022E-05 -3.9208069481E-03 3.9326807612E-03 + -1.0435607100E-05 3.9092725995E-03 3.9131205011E-03 + -8.0700850815E-06 -3.9061618344E-03 -3.9117803542E-03 + 7.2927360475E-06 3.9101690919E-03 -3.9119001305E-03 + 1.1212956134E-05 -3.9132798570E-03 3.9105599836E-03 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd index 8ef410f8..d07d567c 100644 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd +++ b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 3.14 +:MDTM: 2.73 :TEL: 800 :TIO: 800 :TEN: -6.6847675442E+00 @@ -34,7 +35,7 @@ :KENIG: 3.8001738761E-03 :FEN: -6.6876176746E+00 :UEN: -6.6876176746E+00 -:TSEN: -1.7793807714E-11 +:TSEN: -1.7794268031E-11 :R: 2.3742446756E+00 -1.3707708026E+00 1.0925048137E+01 2.3742446756E+00 1.3707708026E+00 3.6416827125E+00 @@ -46,182 +47,247 @@ 1.9539279044E-04 -4.1704068559E-05 -7.8443707519E-05 -2.1452168458E-04 -2.0570095876E-04 -3.8444015590E-04 :F: - 5.3964904689E-08 -4.1152045870E-03 -1.1130323844E-05 - 7.0610066827E-08 4.1152859131E-03 1.1326980623E-05 - -2.1895425920E-07 -4.2249124274E-03 -1.0186751012E-05 - 9.4379287689E-08 4.2248311013E-03 9.9900942340E-06 + 5.3965359971E-08 -4.1152045855E-03 -1.1130328797E-05 + 7.0609910528E-08 4.1152859116E-03 1.1326986381E-05 + -2.1895457166E-07 -4.2249124242E-03 -1.0186752820E-05 + 9.4379301164E-08 4.2248310981E-03 9.9900952360E-06 :STRIO: -2.2606148530E-01 -4.4191986533E-02 -1.9791219526E-01 -4.4191986533E-02 -1.3496073229E+00 -3.0901661654E-01 -1.9791219526E-01 -3.0901661654E-01 -7.8268367463E-01 :STRESS: - -1.2774502063E+01 -2.7498961575E-05 1.7592115826E-07 - -2.7498961575E-05 2.6722586006E+01 1.2767930910E-05 - 1.7592115826E-07 1.2767930910E-05 1.2667490186E+00 + -1.2774502062E+01 -2.7498927659E-05 1.7592067597E-07 + -2.7498927659E-05 2.6722586006E+01 1.2767844789E-05 + 1.7592067597E-07 1.2767844789E-05 1.2667490233E+00 :PRESIO: 7.8611749428E-01 -:PRES: -5.0716109872E+00 +:PRES: -5.0716109891E+00 :PRESIG: 1.0481566590E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -6.6847675442E+00 0.0000000000E+00 +:KENST: 2.8501304071E-03 0.0000000000E+00 +:FENST: -6.6876176746E+00 0.0000000000E+00 +:UENST: -6.6876176746E+00 0.0000000000E+00 +:TSENST: -1.7794268031E-11 0.0000000000E+00 +:AVGV: + 6.1889220773E-04 + 3.5028510021E-04 +:MAXV: + 7.3098842730E-04 + 4.8592866870E-04 :MIND: - 7.7822530341E+00 - 7.7822530341E+00 - 2.7415416051E+00 +B - B: 7.7822530341E+00 +N - N: 7.7822530341E+00 +B - N: 2.7415416051E+00 :MDSTEP: 2 -:MDTM: 1.95 +:MDTM: 1.82 :TEL: 800 -:TIO: 781.879118197647 +:TIO: 781.879118189086 :TEN: -6.6847600209E+00 :KEN: 2.7855718118E-03 :KENIG: 3.7140957491E-03 :FEN: -6.6875455927E+00 :UEN: -6.6875455927E+00 -:TSEN: -1.1759863593E-11 +:TSEN: -1.1758871167E-11 :R: 2.3738707066E+00 -1.3538108893E+00 1.0931277707E+01 2.3752332575E+00 1.3617600099E+00 3.6503255973E+00 2.3790913567E+00 -1.3718561695E+00 3.6397368074E+00 2.3689235041E+00 1.3657193304E+00 1.0915512287E+01 :V: - -1.6472063736E-05 6.7592351307E-04 2.4980536061E-04 - 4.0967065679E-05 -3.5883159984E-04 3.4757858586E-04 - 1.9453190138E-04 -4.7234769471E-05 -7.7786538472E-05 - -2.1344240652E-04 -1.9756489496E-04 -3.8340273672E-04 + -1.6472063737E-05 6.7592351306E-04 2.4980536059E-04 + 4.0967065679E-05 -3.5883159984E-04 3.4757858589E-04 + 1.9453190137E-04 -4.7234769470E-05 -7.7786538488E-05 + -2.1344240651E-04 -1.9756489495E-04 -3.8340273671E-04 :F: - -2.2181047225E-03 -1.2414370343E-02 -2.1266918397E-03 - 1.7683811462E-03 7.0506097092E-03 -1.3621657828E-03 - -1.7720995387E-03 -7.1611812776E-03 1.3631053893E-03 - 2.2218231149E-03 1.2524941911E-02 2.1257522332E-03 + -2.2181047234E-03 -1.2414370354E-02 -2.1266918627E-03 + 1.7683811458E-03 7.0506097079E-03 -1.3621657473E-03 + -1.7720995496E-03 -7.1611812779E-03 1.3631053584E-03 + 2.2218231271E-03 1.2524941924E-02 2.1257522517E-03 :STRIO: - -2.2422827371E-01 -3.4426260813E-02 -1.9679763114E-01 - -3.4426260813E-02 -1.3029759891E+00 -2.9971225664E-01 - -1.9679763114E-01 -2.9971225664E-01 -7.7772893674E-01 + -2.2422827370E-01 -3.4426260809E-02 -1.9679763112E-01 + -3.4426260809E-02 -1.3029759891E+00 -2.9971225659E-01 + -1.9679763112E-01 -2.9971225659E-01 -7.7772893675E-01 :STRESS: - -1.2149543751E+01 2.4620373950E-01 1.6674830036E-03 - 2.4620373950E-01 2.5866926953E+01 1.1992394909E-02 - 1.6674830036E-03 1.1992394909E-02 1.2654476624E+00 -:PRESIO: 7.6831106653E-01 -:PRES: -4.9942769548E+00 + -1.2149543749E+01 2.4620373948E-01 1.6674830082E-03 + 2.4620373948E-01 2.5866926952E+01 1.1992394537E-02 + 1.6674830082E-03 1.1992394537E-02 1.2654476646E+00 +:PRESIO: 7.6831106652E-01 +:PRES: -4.9942769558E+00 :PRESIG: 1.0244147554E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 7.9093955909E+02 9.0604409055E+00 +:TENST: -6.6847637826E+00 3.7602926005E-06 +:KENST: 2.8178511095E-03 3.2279297658E-05 +:FENST: -6.6875816337E+00 3.6040952827E-05 +:UENST: -6.6875816337E+00 3.6041149975E-05 +:TSENST: -1.4776569599E-11 3.0176984320E-12 +:AVGV: + 6.1102178688E-04 + 3.4800065303E-04 +:MAXV: + 7.2079583973E-04 + 4.8123508510E-04 :MIND: - 7.7708809527E+00 - 7.7737591832E+00 - 2.7195804159E+00 +B - B: 7.7708809527E+00 +N - N: 7.7737591832E+00 +B - N: 2.7195804159E+00 :MDSTEP: 3 -:MDTM: 1.93 +:MDTM: 1.84 :TEL: 800 -:TIO: 745.916293540606 +:TIO: 745.916293522527 :TEN: -6.6847551531E+00 :KEN: 2.6574483867E-03 -:KENIG: 3.5432645156E-03 +:KENIG: 3.5432645155E-03 :FEN: -6.6874126014E+00 :UEN: -6.6874126014E+00 -:TSEN: -1.1673688797E-11 +:TSEN: -1.1675660725E-11 :R: 2.3734275023E+00 -1.3372384750E+00 1.0937440894E+01 2.3762770373E+00 1.3529692932E+00 3.6589259638E+00 2.3838953347E+00 -1.3731141029E+00 3.6378237497E+00 2.3636558729E+00 1.3609696777E+00 1.0906027663E+01 :V: - -2.0532176206E-05 6.5501302648E-04 2.4581175365E-04 - 4.4250983437E-05 -3.4817909046E-04 3.4500508705E-04 - 1.9199190393E-04 -5.5565215817E-05 -7.5799121707E-05 - -2.1030317523E-04 -1.8131513792E-04 -3.8032025034E-04 + -2.0532176207E-05 6.5501302647E-04 2.4581175362E-04 + 4.4250983437E-05 -3.4817909046E-04 3.4500508710E-04 + 1.9199190392E-04 -5.5565215816E-05 -7.5799121737E-05 + -2.1030317522E-04 -1.8131513791E-04 -3.8032025032E-04 :F: - -4.2348452197E-03 -2.0819763988E-02 -4.2205574041E-03 - 3.4509217832E-03 9.8799828075E-03 -2.7280310115E-03 - -3.4570114575E-03 -9.9887684676E-03 2.7284037835E-03 - 4.2409348940E-03 2.0928549648E-02 4.2201846321E-03 + -4.2348452203E-03 -2.0819763988E-02 -4.2205574022E-03 + 3.4509217843E-03 9.8799828091E-03 -2.7280310145E-03 + -3.4570114558E-03 -9.9887684673E-03 2.7284037863E-03 + 4.2409348918E-03 2.0928549646E-02 4.2201846304E-03 :STRIO: - -2.1899934105E-01 -1.3695087966E-02 -1.9363083220E-01 - -1.3695087966E-02 -1.2168812975E+00 -2.7659504837E-01 - -1.9363083220E-01 -2.7659504837E-01 -7.6303629005E-01 + -2.1899934103E-01 -1.3695087956E-02 -1.9363083218E-01 + -1.3695087956E-02 -1.2168812974E+00 -2.7659504827E-01 + -1.9363083218E-01 -2.7659504827E-01 -7.6303629007E-01 :STRESS: - -1.1586676257E+01 4.7712151856E-01 6.1822596335E-03 - 4.7712151856E-01 2.4943759393E+01 4.4982025532E-02 - 6.1822596335E-03 4.4982025532E-02 1.2757905913E+00 -:PRESIO: 7.3297230952E-01 + -1.1586676257E+01 4.7712151850E-01 6.1822597276E-03 + 4.7712151850E-01 2.4943759394E+01 4.4982025580E-02 + 6.1822597276E-03 4.4982025580E-02 1.2757905914E+00 +:PRESIO: 7.3297230951E-01 :PRES: -4.8776245760E+00 -:PRESIG: 9.7729641270E-01 +:PRESIG: 9.7729641267E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 7.7593180390E+02 2.2476502352E+01 +:TENST: -6.6847609061E+00 5.0968070808E-06 +:KENST: 2.7643835352E-03 8.0076203500E-05 +:FENST: -6.6875252896E+00 8.4942746360E-05 +:UENST: -6.6875252896E+00 8.4942746360E-05 +:TSENST: -1.3742933308E-11 2.8649276635E-12 +:AVGV: + 5.9603654730E-04 + 3.4233026925E-04 +:MAXV: + 6.9991931915E-04 + 4.7089924352E-04 :MIND: - 7.7597683946E+00 - 7.7654627599E+00 - 2.6984086998E+00 +B - B: 7.7597683946E+00 +N - N: 7.7654627599E+00 +B - N: 2.6984086998E+00 :MDSTEP: 4 -:MDTM: 1.36 +:MDTM: 1.25 :TEL: 800 -:TIO: 694.475137780321 +:TIO: 694.475137766125 :TEN: -6.6847530923E+00 -:KEN: 2.4741808840E-03 -:KENIG: 3.2989078453E-03 +:KEN: 2.4741808839E-03 +:KENIG: 3.2989078452E-03 :FEN: -6.6872272732E+00 :UEN: -6.6872272732E+00 -:TSEN: -1.1678681704E-11 +:TSEN: -1.1678846709E-11 :R: 2.3728521126E+00 -1.3213159236E+00 1.0943472341E+01 2.3774285332E+00 1.3444869678E+00 3.6674411782E+00 2.3886160075E+00 -1.3746127403E+00 3.6359764397E+00 2.3584904376E+00 1.3567243502E+00 1.0896644734E+01 :V: - -2.6981991727E-05 6.2360318777E-04 2.3921264247E-04 - 4.9575178372E-05 -3.3407506509E-04 3.4072330935E-04 - 1.8787498041E-04 -6.6558017730E-05 -7.2495374947E-05 - -2.0531725591E-04 -1.5696199120E-04 -3.7522378935E-04 + -2.6981991729E-05 6.2360318776E-04 2.3921264244E-04 + 4.9575178373E-05 -3.3407506509E-04 3.4072330940E-04 + 1.8787498040E-04 -6.6558017729E-05 -7.2495374977E-05 + -2.0531725590E-04 -1.5696199119E-04 -3.7522378933E-04 :F: - -6.0161852639E-03 -2.9101541982E-02 -6.2677565059E-03 - 5.0111007976E-03 1.2536285300E-02 -4.0772231170E-03 - -5.0185285669E-03 -1.2642191811E-02 4.0730434089E-03 - 6.0236130332E-03 2.9207448493E-02 6.2719362141E-03 + -6.0161852639E-03 -2.9101541980E-02 -6.2677565052E-03 + 5.0111007970E-03 1.2536285300E-02 -4.0772231142E-03 + -5.0185285655E-03 -1.2642191812E-02 4.0730434039E-03 + 6.0236130323E-03 2.9207448491E-02 6.2719362155E-03 :STRIO: - -2.1103992408E-01 1.5986857352E-02 -1.8876576425E-01 - 1.5986857352E-02 -1.0971702261E+00 -2.4034753437E-01 - -1.8876576425E-01 -2.4034753437E-01 -7.3906130666E-01 + -2.1103992406E-01 1.5986857360E-02 -1.8876576422E-01 + 1.5986857360E-02 -1.0971702260E+00 -2.4034753429E-01 + -1.8876576422E-01 -2.4034753429E-01 -7.3906130667E-01 :STRESS: - -1.1092956114E+01 6.8812797084E-01 1.2736850065E-02 - 6.8812797084E-01 2.3983332258E+01 9.8459028640E-02 - 1.2736850065E-02 9.8459028640E-02 1.2966469196E+00 -:PRESIO: 6.8242381894E-01 + -1.1092956114E+01 6.8812797081E-01 1.2736850021E-02 + 6.8812797081E-01 2.3983332258E+01 9.8459028575E-02 + 1.2736850021E-02 9.8459028575E-02 1.2966469193E+00 +:PRESIO: 6.8242381892E-01 :PRES: -4.7290076878E+00 -:PRESIG: 9.0989842525E-01 +:PRESIG: 9.0989842523E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 7.5556763737E+02 4.0286383611E+01 +:TENST: -6.6847589526E+00 5.5621066796E-06 +:KENST: 2.6918328724E-03 1.4352680865E-04 +:FENST: -6.6874507855E+00 1.4853970189E-04 +:UENST: -6.6874507855E+00 1.4853967797E-04 +:TSENST: -1.3226911658E-11 2.6371751774E-12 +:AVGV: + 5.7410033545E-04 + 3.3385301708E-04 +:MAXV: + 6.6845467458E-04 + 4.5561511644E-04 :MIND: - 7.7490099679E+00 - 7.7574747134E+00 - 2.6784881539E+00 +B - B: 7.7490099679E+00 +N - N: 7.7574747134E+00 +B - N: 2.6784881539E+00 :MDSTEP: 5 -:MDTM: 1.38 +:MDTM: 1.28 :TEL: 800 -:TIO: 631.286832343912 +:TIO: 631.286832338587 :TEN: -6.6847537296E+00 :KEN: 2.2490622456E-03 :KENIG: 2.9987496608E-03 :FEN: -6.6870027918E+00 :UEN: -6.6870027918E+00 -:TSEN: -1.1726198609E-11 +:TSEN: -1.1726214771E-11 :R: - 2.3720889352E+00 -1.3063017404E+00 1.0949308149E+01 + 2.3720889352E+00 -1.3063017404E+00 1.0949308148E+01 2.3787364444E+00 1.3363959468E+00 3.6758291272E+00 2.3932157464E+00 -1.3764160227E+00 3.6342272797E+00 2.3534701561E+00 1.3531828485E+00 1.0887412943E+01 :V: - -3.5515572437E-05 5.8201051672E-04 2.3007842340E-04 - 5.6766669543E-05 -3.1677912222E-04 3.3476377400E-04 - 1.8231487791E-04 -8.0012899118E-05 -6.7898134657E-05 - -1.9872104036E-04 -1.2474967495E-04 -3.6816842715E-04 + -3.5515572439E-05 5.8201051671E-04 2.3007842337E-04 + 5.6766669543E-05 -3.1677912222E-04 3.3476377405E-04 + 1.8231487791E-04 -8.0012899118E-05 -6.7898134681E-05 + -1.9872104036E-04 -1.2474967495E-04 -3.6816842714E-04 :F: - -7.5466826516E-03 -3.7003874120E-02 -8.2497374943E-03 - 6.4187137410E-03 1.4953064903E-02 -5.3945793544E-03 - -6.4280943950E-03 -1.5057469174E-02 5.3913282062E-03 - 7.5560633056E-03 3.7108278391E-02 8.2529886425E-03 + -7.5466826515E-03 -3.7003874118E-02 -8.2497375016E-03 + 6.4187137407E-03 1.4953064904E-02 -5.3945793484E-03 + -6.4280943946E-03 -1.5057469174E-02 5.3913282250E-03 + 7.5560633054E-03 3.7108278389E-02 8.2529886250E-03 :STRIO: - -2.0121234146E-01 5.1861782622E-02 -1.8261011133E-01 - 5.1861782622E-02 -9.5322542466E-01 -1.9244733403E-01 - -1.8261011133E-01 -1.9244733403E-01 -7.0655831943E-01 + -2.0121234145E-01 5.1861782628E-02 -1.8261011132E-01 + 5.1861782628E-02 -9.5322542463E-01 -1.9244733394E-01 + -1.8261011132E-01 -1.9244733394E-01 -7.0655831946E-01 :STRESS: - -1.0671907811E+01 8.7585617066E-01 2.0538450616E-02 - 8.7585617066E-01 2.3023431015E+01 1.7027740866E-01 - 2.0538450616E-02 1.7027740866E-01 1.3283426917E+00 -:PRESIO: 6.2033202852E-01 -:PRES: -4.5599552987E+00 + -1.0671907811E+01 8.7585617048E-01 2.0538450667E-02 + 8.7585617048E-01 2.3023431016E+01 1.7027740858E-01 + 2.0538450667E-02 1.7027740858E-01 1.3283426907E+00 +:PRESIO: 6.2033202851E-01 +:PRES: -4.5599552985E+00 :PRESIG: 8.2710937135E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 7.3071147636E+02 6.1397956997E+01 +:TENST: -6.6847579080E+00 5.3967718813E-06 +:KENST: 2.6032787470E-03 2.1874023021E-04 +:FENST: -6.6873611868E+00 2.2307611452E-04 +:UENST: -6.6873611867E+00 2.2307609859E-04 +:TSENST: -1.2926772281E-11 2.4339451343E-12 +:AVGV: + 5.4560644038E-04 + 3.2346863115E-04 +:MAXV: + 6.2684422176E-04 + 4.3657819921E-04 :MIND: - 7.7386944847E+00 - 7.7499027071E+00 - 2.6602699025E+00 +B - B: 7.7386944847E+00 +N - N: 7.7499027071E+00 +B - N: 2.6602699025E+00 diff --git a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout index 85fddbce..e4dc7cca 100644 --- a/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout +++ b/tests/BN_primitive_quick_md/high_accuracy/BN_primitive_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:55:05 2023 * +* Start time: Tue Sep 5 13:40:27 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 2.374244675573446 4.112312407693095 0.000000000000000 0.000000000000000 0.000000000000000 14.566730849999999 Volume: 2.8444851075E+02 (Bohr^3) +Density: 1.7451562629E-01 (amu/Bohr^3), 1.9555999557E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -103,57 +105,57 @@ Pseudopotential : ../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 14.006855 Pseudocharge radii of atom type 2 : 7.91 7.91 7.98 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 224.56 MB -Estimated memory per processor : 2.34 MB +Estimated total memory usage : 266.82 MB +Estimated memory per processor : 2.78 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7147724711E+00 1.812E-01 0.630 -2 -6.6974170959E+00 1.046E-01 0.201 -3 -6.6898241719E+00 5.162E-02 0.177 -4 -6.6877005211E+00 8.810E-03 0.170 -5 -6.6876447900E+00 6.656E-03 0.172 -6 -6.6876151919E+00 1.388E-03 0.165 -7 -6.6876170846E+00 7.470E-04 0.168 -8 -6.6876176728E+00 1.103E-04 0.163 -9 -6.6876176835E+00 4.644E-05 0.159 -10 -6.6876176724E+00 1.155E-05 0.155 -11 -6.6876176641E+00 4.787E-06 0.156 -12 -6.6876176930E+00 1.743E-06 0.154 -13 -6.6876176746E+00 6.513E-07 0.151 +1 -6.7147724711E+00 1.812E-01 0.554 +2 -6.6974170959E+00 1.046E-01 0.166 +3 -6.6898241719E+00 5.162E-02 0.168 +4 -6.6877005211E+00 8.810E-03 0.158 +5 -6.6876447900E+00 6.656E-03 0.159 +6 -6.6876151919E+00 1.388E-03 0.152 +7 -6.6876170846E+00 7.470E-04 0.153 +8 -6.6876176728E+00 1.103E-04 0.150 +9 -6.6876176835E+00 4.644E-05 0.175 +10 -6.6876176724E+00 1.155E-05 0.147 +11 -6.6876176641E+00 4.787E-06 0.144 +12 -6.6876176930E+00 1.743E-06 0.139 +13 -6.6876176746E+00 6.513E-07 0.169 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -6.6876176746E+00 (Ha/atom) -Total free energy : -2.6750470698E+01 (Ha) +Total free energy : -2.6750470699E+01 (Ha) Band structure energy : -3.2504445433E+00 (Ha) Exchange correlation energy : -8.5072729504E+00 (Ha) Self and correction energy : -5.2979628267E+01 (Ha) --Entropy*kb*T : -7.1175230857E-11 (Ha) -Fermi level : 7.8069172718E-02 (Ha) -RMS force : 4.1700721922E-03 (Ha/Bohr) -Maximum force : 4.2249247138E-03 (Ha/Bohr) -Time for force calculation : 0.047 (sec) -Pressure : -5.0716109872E+00 (GPa) +-Entropy*kb*T : -7.1177072125E-11 (Ha) +Fermi level : 7.8069103964E-02 (Ha) +RMS force : 4.1700721898E-03 (Ha/Bohr) +Maximum force : 4.2249247106E-03 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.0716109891E+00 (GPa) Maximum stress : 2.6722586006E+01 (GPa) -Time for stress calculation : 0.107 (sec) -MD step time : 3.140 (sec) +Time for stress calculation : 0.076 (sec) +MD step time : 2.735 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6877237069E+00 1.341E-02 0.197 -2 -6.6876288856E+00 8.761E-03 0.184 -3 -6.6875483200E+00 1.416E-03 0.172 -4 -6.6875462409E+00 5.242E-04 0.173 -5 -6.6875457128E+00 3.019E-04 0.170 -6 -6.6875455875E+00 8.665E-05 0.169 -7 -6.6875455891E+00 4.013E-05 0.165 -8 -6.6875455921E+00 2.062E-05 0.164 -9 -6.6875455938E+00 4.605E-06 0.160 -10 -6.6875455927E+00 9.961E-07 0.151 +1 -6.6877237069E+00 1.341E-02 0.182 +2 -6.6876288856E+00 8.761E-03 0.167 +3 -6.6875483200E+00 1.416E-03 0.182 +4 -6.6875462409E+00 5.242E-04 0.197 +5 -6.6875457128E+00 3.019E-04 0.168 +6 -6.6875455875E+00 8.665E-05 0.154 +7 -6.6875455891E+00 4.013E-05 0.152 +8 -6.6875455921E+00 2.062E-05 0.152 +9 -6.6875455938E+00 4.605E-06 0.148 +10 -6.6875455927E+00 9.961E-07 0.138 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -163,29 +165,29 @@ Total free energy : -2.6750182371E+01 (Ha) Band structure energy : -3.2501578132E+00 (Ha) Exchange correlation energy : -8.5073898966E+00 (Ha) Self and correction energy : -5.2979625828E+01 (Ha) --Entropy*kb*T : -4.7039454374E-11 (Ha) -Fermi level : 7.8671042502E-02 (Ha) -RMS force : 1.0145874268E-02 (Ha/Bohr) -Maximum force : 1.2896879095E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : -4.9942769548E+00 (GPa) -Maximum stress : 2.5866926953E+01 (GPa) -Time for stress calculation : 0.113 (sec) -MD step time : 2.115 (sec) +-Entropy*kb*T : -4.7035484669E-11 (Ha) +Fermi level : 7.8671266559E-02 (Ha) +RMS force : 1.0145874274E-02 (Ha/Bohr) +Maximum force : 1.2896879112E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : -4.9942769558E+00 (GPa) +Maximum stress : 2.5866926952E+01 (GPa) +Time for stress calculation : 0.079 (sec) +MD step time : 1.822 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6875865337E+00 1.320E-02 0.194 -2 -6.6874939965E+00 8.620E-03 0.180 -3 -6.6874153178E+00 1.400E-03 0.173 -4 -6.6874132026E+00 4.972E-04 0.172 -5 -6.6874127271E+00 3.039E-04 0.171 -6 -6.6874125990E+00 9.945E-05 0.170 -7 -6.6874125981E+00 4.017E-05 0.165 -8 -6.6874125998E+00 2.125E-05 0.164 -9 -6.6874126010E+00 4.635E-06 0.161 -10 -6.6874126014E+00 9.263E-07 0.152 +1 -6.6875865337E+00 1.320E-02 0.182 +2 -6.6874939965E+00 8.620E-03 0.195 +3 -6.6874153178E+00 1.400E-03 0.160 +4 -6.6874132026E+00 4.972E-04 0.161 +5 -6.6874127271E+00 3.039E-04 0.159 +6 -6.6874125990E+00 9.945E-05 0.194 +7 -6.6874125981E+00 4.017E-05 0.158 +8 -6.6874125998E+00 2.125E-05 0.150 +9 -6.6874126010E+00 4.635E-06 0.148 +10 -6.6874126014E+00 9.263E-07 0.157 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -195,26 +197,26 @@ Total free energy : -2.6749650406E+01 (Ha) Band structure energy : -3.2498183194E+00 (Ha) Exchange correlation energy : -8.5075627169E+00 (Ha) Self and correction energy : -5.2979611748E+01 (Ha) --Entropy*kb*T : -4.6694755190E-11 (Ha) -Fermi level : 7.8195056368E-02 (Ha) +-Entropy*kb*T : -4.6702642900E-11 (Ha) +Fermi level : 7.8194607857E-02 (Ha) RMS force : 1.6289938711E-02 (Ha/Bohr) -Maximum force : 2.1766940011E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +Maximum force : 2.1766940009E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) Pressure : -4.8776245760E+00 (GPa) -Maximum stress : 2.4943759393E+01 (GPa) -Time for stress calculation : 0.115 (sec) -MD step time : 1.937 (sec) +Maximum stress : 2.4943759394E+01 (GPa) +Time for stress calculation : 0.078 (sec) +MD step time : 1.840 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6872253354E+00 1.770E-04 0.175 -2 -6.6872272484E+00 9.787E-05 0.159 -3 -6.6872272690E+00 6.979E-05 0.158 -4 -6.6872272790E+00 2.361E-05 0.177 -5 -6.6872272784E+00 6.376E-06 0.159 -6 -6.6872272709E+00 2.139E-06 0.158 -7 -6.6872272732E+00 7.990E-07 0.157 +1 -6.6872253354E+00 1.770E-04 0.160 +2 -6.6872272484E+00 9.787E-05 0.144 +3 -6.6872272690E+00 6.979E-05 0.147 +4 -6.6872272790E+00 2.361E-05 0.146 +5 -6.6872272784E+00 6.376E-06 0.145 +6 -6.6872272709E+00 2.139E-06 0.145 +7 -6.6872272732E+00 7.990E-07 0.196 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -224,26 +226,26 @@ Total free energy : -2.6748909093E+01 (Ha) Band structure energy : -3.2494266915E+00 (Ha) Exchange correlation energy : -8.5077712191E+00 (Ha) Self and correction energy : -5.2979586823E+01 (Ha) --Entropy*kb*T : -4.6714726814E-11 (Ha) -Fermi level : 7.7716809542E-02 (Ha) -RMS force : 2.2286691755E-02 (Ha/Bohr) -Maximum force : 3.0474516326E-02 (Ha/Bohr) -Time for force calculation : 0.049 (sec) +-Entropy*kb*T : -4.6715386836E-11 (Ha) +Fermi level : 7.7716772356E-02 (Ha) +RMS force : 2.2286691754E-02 (Ha/Bohr) +Maximum force : 3.0474516325E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) Pressure : -4.7290076878E+00 (GPa) Maximum stress : 2.3983332258E+01 (GPa) -Time for stress calculation : 0.112 (sec) -MD step time : 1.362 (sec) +Time for stress calculation : 0.078 (sec) +MD step time : 1.254 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6870008993E+00 2.203E-04 0.172 -2 -6.6870027336E+00 1.295E-04 0.148 -3 -6.6870027842E+00 8.575E-05 0.159 -4 -6.6870027907E+00 1.280E-05 0.192 -5 -6.6870027945E+00 3.206E-06 0.161 -6 -6.6870027959E+00 1.095E-06 0.158 -7 -6.6870027918E+00 5.804E-07 0.157 +1 -6.6870008993E+00 2.203E-04 0.157 +2 -6.6870027336E+00 1.295E-04 0.136 +3 -6.6870027842E+00 8.575E-05 0.145 +4 -6.6870027907E+00 1.280E-05 0.209 +5 -6.6870027945E+00 3.206E-06 0.172 +6 -6.6870027959E+00 1.095E-06 0.144 +7 -6.6870027918E+00 5.804E-07 0.146 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -253,19 +255,19 @@ Total free energy : -2.6748011167E+01 (Ha) Band structure energy : -3.2489394995E+00 (Ha) Exchange correlation energy : -8.5079921186E+00 (Ha) Self and correction energy : -5.2979562203E+01 (Ha) --Entropy*kb*T : -4.6904794437E-11 (Ha) -Fermi level : 7.7262632212E-02 (Ha) -RMS force : 2.7948784688E-02 (Ha/Bohr) -Maximum force : 3.8758615034E-02 (Ha/Bohr) -Time for force calculation : 0.060 (sec) -Pressure : -4.5599552987E+00 (GPa) -Maximum stress : 2.3023431015E+01 (GPa) -Time for stress calculation : 0.112 (sec) -MD step time : 1.384 (sec) +-Entropy*kb*T : -4.6904859083E-11 (Ha) +Fermi level : 7.7262628565E-02 (Ha) +RMS force : 2.7948784689E-02 (Ha/Bohr) +Maximum force : 3.8758615029E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -4.5599552985E+00 (GPa) +Maximum stress : 2.3023431016E+01 (GPa) +Time for stress calculation : 0.079 (sec) +MD step time : 1.280 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.118 sec +Total walltime : 9.117 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd index 7b279c14..d7da8cee 100644 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd +++ b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 1.69 +:MDTM: 1.33 :TEL: 800 :TIO: 800 :TEN: -6.6845061591E+00 @@ -34,7 +35,7 @@ :KENIG: 3.8001738761E-03 :FEN: -6.6873562895E+00 :UEN: -6.6873562895E+00 -:TSEN: -3.6936092463E-12 +:TSEN: -3.6633578968E-12 :R: 2.3742446756E+00 -1.3707708026E+00 1.0925048137E+01 2.3742446756E+00 1.3707708026E+00 3.6416827125E+00 @@ -46,182 +47,247 @@ 1.9539279044E-04 -4.1704068559E-05 -7.8443707519E-05 -2.1452168458E-04 -2.0570095876E-04 -3.8444015590E-04 :F: - 5.6078227019E-09 -4.1961981082E-03 5.0666991255E-06 - 4.6170612151E-09 4.1961811713E-03 -5.0596461426E-06 - -1.0441724165E-08 -4.3074280411E-03 2.6447234428E-04 - 2.1684024801E-10 4.3074449780E-03 -2.6447939726E-04 + 5.6079183066E-09 -4.1961981088E-03 5.0666989095E-06 + 4.6171631065E-09 4.1961811715E-03 -5.0596452382E-06 + -1.0441872747E-08 -4.3074280356E-03 2.6447234019E-04 + 2.1679133380E-10 4.3074449729E-03 -2.6447939386E-04 :STRIO: -2.2606148530E-01 -4.4191986533E-02 -1.9791219526E-01 -4.4191986533E-02 -1.3496073229E+00 -3.0901661654E-01 -1.9791219526E-01 -3.0901661654E-01 -7.8268367463E-01 :STRESS: - -1.1919284639E+01 -1.3696895336E-07 1.5856631731E-07 - -1.3696895336E-07 2.1055413566E+01 2.8361421664E-05 - 1.5856631731E-07 2.8361421664E-05 2.3186642229E+00 + -1.1919284641E+01 -1.3697151562E-07 1.5857428960E-07 + -1.3697151562E-07 2.1055413565E+01 2.8361469675E-05 + 1.5857428960E-07 2.8361469675E-05 2.3186642228E+00 :PRESIO: 7.8611749428E-01 -:PRES: -3.8182643831E+00 +:PRES: -3.8182643821E+00 :PRESIG: 1.0481566590E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -6.6845061591E+00 0.0000000000E+00 +:KENST: 2.8501304071E-03 0.0000000000E+00 +:FENST: -6.6873562895E+00 0.0000000000E+00 +:UENST: -6.6873562895E+00 0.0000000000E+00 +:TSENST: -3.6633578968E-12 0.0000000000E+00 +:AVGV: + 6.1889220773E-04 + 3.5028510021E-04 +:MAXV: + 7.3098842730E-04 + 4.8592866870E-04 :MIND: - 7.7822530341E+00 - 7.7822530341E+00 - 2.7415416051E+00 +B - B: 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4.3747992050E-04 :MIND: - 7.7387057354E+00 - 7.7498077929E+00 - 2.6602688756E+00 +B - B: 7.7387057354E+00 +N - N: 7.7498077929E+00 +B - N: 2.6602688756E+00 diff --git a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout index ddc7b5d5..e44c8195 100644 --- a/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout +++ b/tests/BN_primitive_quick_md/standard/BN_primitive_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:11 2023 * +* Start time: Tue Sep 5 11:54:59 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 2.374244675573446 4.112312407693095 0.000000000000000 0.000000000000000 0.000000000000000 14.566730849999999 Volume: 2.8444851075E+02 (Bohr^3) +Density: 1.7451562629E-01 (amu/Bohr^3), 1.9555999557E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -103,25 +105,25 @@ Pseudopotential : ../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 14.006855 Pseudocharge radii of atom type 2 : 8.61 8.61 8.62 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 66.99 MB -Estimated memory per processor : 1.40 MB +Estimated total memory usage : 79.62 MB +Estimated memory per processor : 1.66 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7147545866E+00 1.820E-01 0.317 -2 -6.6970955458E+00 1.041E-01 0.085 -3 -6.6896189552E+00 5.191E-02 0.084 -4 -6.6874216964E+00 8.404E-03 0.082 -5 -6.6873777380E+00 6.482E-03 0.082 -6 -6.6873539142E+00 1.384E-03 0.080 -7 -6.6873560776E+00 4.723E-04 0.079 -8 -6.6873563030E+00 1.097E-04 0.078 -9 -6.6873563067E+00 2.116E-05 0.075 -10 -6.6873563037E+00 1.255E-05 0.076 -11 -6.6873562994E+00 2.005E-06 0.075 -12 -6.6873562945E+00 1.085E-06 0.074 -13 -6.6873562895E+00 3.415E-07 0.099 +1 -6.7147545866E+00 1.820E-01 0.287 +2 -6.6970955458E+00 1.041E-01 0.078 +3 -6.6896189552E+00 5.191E-02 0.080 +4 -6.6874216964E+00 8.404E-03 0.072 +5 -6.6873777380E+00 6.482E-03 0.077 +6 -6.6873539142E+00 1.384E-03 0.072 +7 -6.6873560776E+00 4.723E-04 0.072 +8 -6.6873563030E+00 1.097E-04 0.070 +9 -6.6873563067E+00 2.116E-05 0.068 +10 -6.6873563037E+00 1.255E-05 0.068 +11 -6.6873562994E+00 2.005E-06 0.065 +12 -6.6873562945E+00 1.085E-06 0.066 +13 -6.6873562895E+00 3.415E-07 0.066 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -131,29 +133,29 @@ Total free energy : -2.6749425158E+01 (Ha) Band structure energy : -3.2495310211E+00 (Ha) Exchange correlation energy : -8.5070757482E+00 (Ha) Self and correction energy : -5.2983262777E+01 (Ha) --Entropy*kb*T : -1.4774436985E-11 (Ha) -Fermi level : 8.2123251483E-02 (Ha) -RMS force : 4.2558704764E-03 (Ha/Bohr) -Maximum force : 4.3155569270E-03 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : -3.8182643831E+00 (GPa) -Maximum stress : 2.1055413566E+01 (GPa) -Time for stress calculation : 0.122 (sec) -MD step time : 1.693 (sec) +-Entropy*kb*T : -1.4653431587E-11 (Ha) +Fermi level : 8.2145027889E-02 (Ha) +RMS force : 4.2558704738E-03 (Ha/Bohr) +Maximum force : 4.3155569217E-03 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : -3.8182643821E+00 (GPa) +Maximum stress : 2.1055413565E+01 (GPa) +Time for stress calculation : 0.088 (sec) +MD step time : 1.330 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6874095690E+00 1.342E-02 0.097 -2 -6.6873135910E+00 8.766E-03 0.088 -3 -6.6872329677E+00 1.419E-03 0.084 -4 -6.6872307252E+00 4.629E-04 0.084 -5 -6.6872303124E+00 3.040E-04 0.085 -6 -6.6872301929E+00 9.704E-05 0.081 -7 -6.6872301834E+00 3.710E-05 0.079 -8 -6.6872301931E+00 1.392E-05 0.079 -9 -6.6872301934E+00 4.651E-06 0.079 -10 -6.6872301934E+00 9.069E-07 0.075 +1 -6.6874095690E+00 1.342E-02 0.089 +2 -6.6873135910E+00 8.766E-03 0.080 +3 -6.6872329677E+00 1.419E-03 0.077 +4 -6.6872307252E+00 4.629E-04 0.075 +5 -6.6872303124E+00 3.040E-04 0.076 +6 -6.6872301929E+00 9.704E-05 0.073 +7 -6.6872301834E+00 3.710E-05 0.071 +8 -6.6872301931E+00 1.392E-05 0.071 +9 -6.6872301934E+00 4.651E-06 0.070 +10 -6.6872301934E+00 9.069E-07 0.067 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -163,29 +165,29 @@ Total free energy : -2.6748920774E+01 (Ha) Band structure energy : -3.2492480476E+00 (Ha) Exchange correlation energy : -8.5071449320E+00 (Ha) Self and correction energy : -5.2982645713E+01 (Ha) --Entropy*kb*T : -1.5036833548E-11 (Ha) -Fermi level : 8.1608797651E-02 (Ha) -RMS force : 1.0183134789E-02 (Ha/Bohr) -Maximum force : 1.2877614692E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) +-Entropy*kb*T : -1.4912341956E-11 (Ha) +Fermi level : 8.1630811802E-02 (Ha) +RMS force : 1.0183134783E-02 (Ha/Bohr) +Maximum force : 1.2877614680E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) Pressure : -3.7711318853E+00 (GPa) -Maximum stress : 2.0341521932E+01 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.391 (sec) +Maximum stress : 2.0341521933E+01 (GPa) +Time for stress calculation : 0.089 (sec) +MD step time : 0.914 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6872175054E+00 1.321E-02 0.096 -2 -6.6871237061E+00 8.627E-03 0.091 -3 -6.6870448353E+00 1.403E-03 0.086 -4 -6.6870425382E+00 4.378E-04 0.084 -5 -6.6870421875E+00 3.067E-04 0.083 -6 -6.6870420595E+00 9.290E-05 0.082 -7 -6.6870420570E+00 3.704E-05 0.080 -8 -6.6870420623E+00 1.309E-05 0.080 -9 -6.6870420629E+00 4.620E-06 0.078 -10 -6.6870420637E+00 9.490E-07 0.076 +1 -6.6872175054E+00 1.321E-02 0.088 +2 -6.6871237061E+00 8.627E-03 0.079 +3 -6.6870448353E+00 1.403E-03 0.079 +4 -6.6870425382E+00 4.378E-04 0.075 +5 -6.6870421875E+00 3.067E-04 0.075 +6 -6.6870420595E+00 9.290E-05 0.088 +7 -6.6870420570E+00 3.704E-05 0.071 +8 -6.6870420623E+00 1.309E-05 0.071 +9 -6.6870420629E+00 4.620E-06 0.070 +10 -6.6870420637E+00 9.490E-07 0.067 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -195,26 +197,26 @@ Total free energy : -2.6748168255E+01 (Ha) Band structure energy : -3.2489397991E+00 (Ha) Exchange correlation energy : -8.5072643788E+00 (Ha) Self and correction energy : -5.2981885419E+01 (Ha) --Entropy*kb*T : -1.5303521522E-11 (Ha) -Fermi level : 8.1097561277E-02 (Ha) -RMS force : 1.6278618483E-02 (Ha/Bohr) -Maximum force : 2.1667661204E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -3.6871547881E+00 (GPa) +-Entropy*kb*T : -1.5181370791E-11 (Ha) +Fermi level : 8.1118783691E-02 (Ha) +RMS force : 1.6278618485E-02 (Ha/Bohr) +Maximum force : 2.1667661208E-02 (Ha/Bohr) +Time for force calculation : 0.047 (sec) +Pressure : -3.6871547880E+00 (GPa) Maximum stress : 1.9569313313E+01 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.047 (sec) +Time for stress calculation : 0.088 (sec) +MD step time : 0.931 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6868051354E+00 1.544E-04 0.086 -2 -6.6868060652E+00 9.391E-05 0.075 -3 -6.6868060743E+00 5.905E-05 0.078 -4 -6.6868060852E+00 1.218E-05 0.076 -5 -6.6868060833E+00 4.191E-06 0.076 -6 -6.6868060822E+00 1.687E-06 0.077 -7 -6.6868060834E+00 4.997E-07 0.075 +1 -6.6868051354E+00 1.544E-04 0.080 +2 -6.6868060652E+00 9.391E-05 0.067 +3 -6.6868060743E+00 5.905E-05 0.069 +4 -6.6868060852E+00 1.218E-05 0.069 +5 -6.6868060833E+00 4.191E-06 0.069 +6 -6.6868060822E+00 1.687E-06 0.069 +7 -6.6868060834E+00 4.997E-07 0.097 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -224,26 +226,26 @@ Total free energy : -2.6747224334E+01 (Ha) Band structure energy : -3.2485817787E+00 (Ha) Exchange correlation energy : -8.5074234244E+00 (Ha) Self and correction energy : -5.2981143089E+01 (Ha) --Entropy*kb*T : -1.5459482586E-11 (Ha) -Fermi level : 8.0619759069E-02 (Ha) +-Entropy*kb*T : -1.5340155736E-11 (Ha) +Fermi level : 8.0640279374E-02 (Ha) RMS force : 2.2224638873E-02 (Ha/Bohr) Maximum force : 3.0293240587E-02 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : -3.5693717079E+00 (GPa) -Maximum stress : 1.8749021853E+01 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.757 (sec) +Time for force calculation : 0.047 (sec) +Pressure : -3.5693717077E+00 (GPa) +Maximum stress : 1.8749021852E+01 (GPa) +Time for stress calculation : 0.088 (sec) +MD step time : 0.684 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.6865356229E+00 2.016E-04 0.085 -2 -6.6865365368E+00 1.285E-04 0.076 -3 -6.6865365768E+00 7.083E-05 0.080 -4 -6.6865365934E+00 5.490E-06 0.076 -5 -6.6865365886E+00 3.217E-06 0.077 -6 -6.6865365880E+00 1.367E-06 0.076 -7 -6.6865365845E+00 9.272E-07 0.076 +1 -6.6865356229E+00 2.016E-04 0.077 +2 -6.6865365368E+00 1.285E-04 0.069 +3 -6.6865365768E+00 7.083E-05 0.071 +4 -6.6865365934E+00 5.490E-06 0.070 +5 -6.6865365886E+00 3.217E-06 0.069 +6 -6.6865365880E+00 1.367E-06 0.072 +7 -6.6865365845E+00 9.272E-07 0.068 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -253,19 +255,19 @@ Total free energy : -2.6746146338E+01 (Ha) Band structure energy : -3.2481209081E+00 (Ha) Exchange correlation energy : -8.5076016798E+00 (Ha) Self and correction energy : -5.2980544352E+01 (Ha) --Entropy*kb*T : -1.5819685328E-11 (Ha) -Fermi level : 8.0136802012E-02 (Ha) +-Entropy*kb*T : -1.5695466234E-11 (Ha) +Fermi level : 8.0157680364E-02 (Ha) RMS force : 2.7841312067E-02 (Ha/Bohr) Maximum force : 3.8505365268E-02 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : -3.4256743126E+00 (GPa) +Time for force calculation : 0.049 (sec) +Pressure : -3.4256743124E+00 (GPa) Maximum stress : 1.7903159374E+01 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 0.760 (sec) +Time for stress calculation : 0.089 (sec) +MD step time : 0.664 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.721 sec +Total walltime : 4.587 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refout b/tests/BaTiO3/high_accuracy/BaTiO3.refout index 5afa93ae..55af5332 100644 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refout +++ b/tests/BaTiO3/high_accuracy/BaTiO3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:45:15 2023 * +* Start time: Tue Sep 5 13:25:18 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,39 +82,42 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 703.58 MB -Estimated memory per processor : 7.33 MB +Estimated total memory usage : 829.83 MB +Estimated memory per processor : 8.64 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7282675025E+01 1.397E-01 1.476 -2 -2.7296268444E+01 7.031E-02 0.493 -3 -2.7297199682E+01 5.566E-02 0.482 -4 -2.7298439085E+01 3.742E-02 0.488 -5 -2.7297127383E+01 1.944E-02 0.448 -6 -2.7296799618E+01 7.308E-03 0.439 -7 -2.7296845211E+01 4.998E-03 0.437 -8 -2.7296831906E+01 2.661E-03 0.423 -9 -2.7296825284E+01 5.669E-04 0.423 -10 -2.7296825829E+01 3.068E-04 0.410 -11 -2.7296825798E+01 9.738E-05 0.414 -12 -2.7296825813E+01 4.500E-05 0.410 -13 -2.7296825810E+01 1.292E-05 0.422 -14 -2.7296825818E+01 4.389E-06 0.399 -15 -2.7296825822E+01 2.523E-06 0.398 -16 -2.7296825834E+01 1.069E-06 0.392 -17 -2.7296825829E+01 3.226E-07 0.388 +1 -2.7282675025E+01 1.397E-01 1.198 +2 -2.7296268444E+01 7.031E-02 0.408 +3 -2.7297199682E+01 5.566E-02 0.460 +4 -2.7298439085E+01 3.742E-02 0.378 +5 -2.7297127383E+01 1.944E-02 0.404 +6 -2.7296799618E+01 7.308E-03 0.363 +7 -2.7296845211E+01 4.998E-03 0.387 +8 -2.7296831906E+01 2.661E-03 0.355 +9 -2.7296825284E+01 5.669E-04 0.379 +10 -2.7296825829E+01 3.068E-04 0.345 +11 -2.7296825798E+01 9.738E-05 0.346 +12 -2.7296825813E+01 4.500E-05 0.345 +13 -2.7296825810E+01 1.292E-05 0.338 +14 -2.7296825818E+01 4.389E-06 0.331 +15 -2.7296825822E+01 2.523E-06 0.327 +16 -2.7296825834E+01 1.069E-06 0.358 +17 -2.7296825829E+01 3.226E-07 0.316 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -122,18 +127,18 @@ Total free energy : -1.3648412914E+02 (Ha) Band structure energy : -1.0737633312E+01 (Ha) Exchange correlation energy : -2.8057158571E+01 (Ha) Self and correction energy : -1.8459037661E+02 (Ha) --Entropy*kb*T : -2.2432711997E-12 (Ha) -Fermi level : 2.9905064946E-01 (Ha) +-Entropy*kb*T : -2.2406025297E-12 (Ha) +Fermi level : 2.9904970248E-01 (Ha) RMS force : 1.1791566312E-01 (Ha/Bohr) Maximum force : 2.6152006082E-01 (Ha/Bohr) Time for force calculation : 0.073 (sec) Pressure : 4.1109143202E+01 (GPa) -Maximum stress : 4.9224250186E+01 (GPa) -Time for stress calculation : 0.136 (sec) +Maximum stress : 4.9224250187E+01 (GPa) +Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.364 sec +Total walltime : 7.598 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic b/tests/BaTiO3/high_accuracy/BaTiO3.refstatic index 29d30f2b..09d86917 100644 --- a/tests/BaTiO3/high_accuracy/BaTiO3.refstatic +++ b/tests/BaTiO3/high_accuracy/BaTiO3.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.364841291442063E+02 +Total free energy (Ha): -1.364841291442046E+02 Atomic forces (Ha/Bohr): - -3.2939114308E-03 2.8469717464E-03 -2.5156580953E-02 - 8.7131963345E-02 1.7817992392E-01 -1.7044846109E-01 - 9.5874919369E-03 -6.7079912917E-02 7.9761373915E-02 - -2.6907358991E-02 -8.2431242394E-02 5.9264414965E-02 - -6.6518184859E-02 -3.1515740353E-02 5.6579253160E-02 + -3.2939114301E-03 2.8469717468E-03 -2.5156580954E-02 + 8.7131963341E-02 1.7817992392E-01 -1.7044846109E-01 + 9.5874919363E-03 -6.7079912915E-02 7.9761373913E-02 + -2.6907358987E-02 -8.2431242396E-02 5.9264414963E-02 + -6.6518184860E-02 -3.1515740354E-02 5.6579253168E-02 Stress (GPa): - -3.5876432656E+01 5.6069727296E+00 -3.1118978141E+00 - 5.6069727296E+00 -3.8226746763E+01 2.0183760721E+00 - -3.1118978141E+00 2.0183760721E+00 -4.9224250186E+01 + -3.5876432657E+01 5.6069727294E+00 -3.1118978140E+00 + 5.6069727294E+00 -3.8226746763E+01 2.0183760721E+00 + -3.1118978140E+00 2.0183760721E+00 -4.9224250187E+01 diff --git a/tests/BaTiO3/standard/BaTiO3.refout b/tests/BaTiO3/standard/BaTiO3.refout index cb61319c..fc5a82cc 100644 --- a/tests/BaTiO3/standard/BaTiO3.refout +++ b/tests/BaTiO3/standard/BaTiO3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:08 2023 * +* Start time: Tue Sep 5 11:52:58 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,37 +82,40 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 91.42 MB -Estimated memory per processor : 1.90 MB +Estimated total memory usage : 107.95 MB +Estimated memory per processor : 2.25 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7350924287E+01 1.575E-01 0.262 -2 -2.7301366798E+01 5.562E-02 0.071 -3 -2.7297702796E+01 3.996E-02 0.071 +1 -2.7350924287E+01 1.575E-01 0.259 +2 -2.7301366798E+01 5.562E-02 0.062 +3 -2.7297702796E+01 3.996E-02 0.063 4 -2.7298615975E+01 3.561E-02 0.071 -5 -2.7296808015E+01 8.264E-03 0.095 -6 -2.7296832505E+01 3.497E-03 0.078 -7 -2.7296846116E+01 1.729E-03 0.072 -8 -2.7296845920E+01 5.577E-04 0.075 -9 -2.7296846555E+01 3.037E-04 0.067 -10 -2.7296846602E+01 2.151E-04 0.066 -11 -2.7296846546E+01 3.322E-05 0.066 -12 -2.7296846556E+01 1.923E-05 0.064 -13 -2.7296846562E+01 4.680E-06 0.065 -14 -2.7296846564E+01 1.634E-06 0.063 -15 -2.7296846553E+01 7.278E-07 0.107 +5 -2.7296808015E+01 8.264E-03 0.061 +6 -2.7296832505E+01 3.497E-03 0.061 +7 -2.7296846116E+01 1.729E-03 0.061 +8 -2.7296845920E+01 5.577E-04 0.060 +9 -2.7296846555E+01 3.037E-04 0.061 +10 -2.7296846602E+01 2.151E-04 0.058 +11 -2.7296846546E+01 3.322E-05 0.057 +12 -2.7296846556E+01 1.923E-05 0.056 +13 -2.7296846562E+01 4.680E-06 0.056 +14 -2.7296846564E+01 1.634E-06 0.055 +15 -2.7296846553E+01 7.278E-07 0.055 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -120,18 +125,18 @@ Total free energy : -1.3648423277E+02 (Ha) Band structure energy : -1.0737469856E+01 (Ha) Exchange correlation energy : -2.8057198289E+01 (Ha) Self and correction energy : -1.8458970500E+02 (Ha) --Entropy*kb*T : -2.2701422410E-12 (Ha) -Fermi level : 2.9906594596E-01 (Ha) +-Entropy*kb*T : -2.2710282263E-12 (Ha) +Fermi level : 2.9906625648E-01 (Ha) RMS force : 1.1793388035E-01 (Ha/Bohr) Maximum force : 2.6156188718E-01 (Ha/Bohr) -Time for force calculation : 0.038 (sec) +Time for force calculation : 0.039 (sec) Pressure : 4.1178123800E+01 (GPa) Maximum stress : 4.9279489957E+01 (GPa) -Time for stress calculation : 0.072 (sec) +Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.022 sec +Total walltime : 1.301 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3/standard/BaTiO3.refstatic b/tests/BaTiO3/standard/BaTiO3.refstatic index 235fe352..586427c8 100644 --- a/tests/BaTiO3/standard/BaTiO3.refstatic +++ b/tests/BaTiO3/standard/BaTiO3.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.364842327650815E+02 +Total free energy (Ha): -1.364842327650810E+02 Atomic forces (Ha/Bohr): - -3.3004561346E-03 2.8681896090E-03 -2.5133832644E-02 - 8.7101726805E-02 1.7812498081E-01 -1.7058546603E-01 - 9.6092001907E-03 -6.7044236271E-02 7.9820362264E-02 - -2.6877415781E-02 -8.2450387271E-02 5.9297936023E-02 - -6.6533055081E-02 -3.1498546877E-02 5.6601000392E-02 + -3.3004561347E-03 2.8681896096E-03 -2.5133832646E-02 + 8.7101726807E-02 1.7812498081E-01 -1.7058546604E-01 + 9.6092001905E-03 -6.7044236272E-02 7.9820362265E-02 + -2.6877415782E-02 -8.2450387271E-02 5.9297936024E-02 + -6.6533055081E-02 -3.1498546878E-02 5.6601000393E-02 Stress (GPa): - -3.5951207343E+01 5.6048209191E+00 -3.1112421792E+00 - 5.6048209191E+00 -3.8303674100E+01 2.0206738386E+00 - -3.1112421792E+00 2.0206738386E+00 -4.9279489957E+01 + -3.5951207344E+01 5.6048209191E+00 -3.1112421791E+00 + 5.6048209191E+00 -3.8303674101E+01 2.0206738387E+00 + -3.1112421791E+00 2.0206738387E+00 -4.9279489957E+01 diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt index 66ba62f5..9fc2e726 100644 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt +++ b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.inpt @@ -9,7 +9,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 FD_GRID: 15 15 15 BC: P P P EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-5 PRINT_FORCES: 1 PRINT_ATOMS: 1 diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout index ba52962c..eb3a8585 100644 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout +++ b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:30 2023 * +* Start time: Tue Sep 5 13:53:45 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,9 +28,9 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-05 MIXING_VARIABLE: density @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,53 +83,59 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 6.10 6.10 6.10 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 6.10 6.10 6.10 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 6.61 6.61 6.61 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 5.20 MB -Estimated memory per processor : 55.48 kB +Estimated total memory usage : 6.30 MB +Estimated memory per processor : 67.22 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452077140E+01 1.885E-01 0.041 -2 -2.7388332288E+01 6.303E-02 0.007 -3 -2.7385089790E+01 4.565E-02 0.019 -4 -2.7386859796E+01 4.104E-02 0.006 -5 -2.7384719324E+01 1.421E-02 0.006 -6 -2.7384556324E+01 2.614E-03 0.006 -7 -2.7384564241E+01 2.672E-03 0.006 -8 -2.7384559029E+01 8.239E-04 0.006 -9 -2.7384559400E+01 7.191E-04 0.006 -10 -2.7384558984E+01 7.190E-05 0.006 -11 -2.7384558986E+01 3.670E-05 0.006 -12 -2.7384558896E+01 1.331E-05 0.005 -13 -2.7384559256E+01 5.322E-06 0.006 -Total number of SCF: 13 +1 -2.7452077148E+01 1.885E-01 0.039 +2 -2.7388332328E+01 6.303E-02 0.008 +3 -2.7385089954E+01 4.565E-02 0.008 +4 -2.7386859741E+01 4.104E-02 0.007 +5 -2.7384719247E+01 1.421E-02 0.021 +6 -2.7384556368E+01 2.614E-03 0.007 +7 -2.7384564204E+01 2.671E-03 0.007 +8 -2.7384559016E+01 8.243E-04 0.007 +9 -2.7384559469E+01 7.190E-04 0.007 +10 -2.7384559011E+01 7.196E-05 0.007 +11 -2.7384559004E+01 3.652E-05 0.014 +12 -2.7384559011E+01 1.331E-05 0.006 +13 -2.7384559009E+01 5.272E-06 0.006 +14 -2.7384559011E+01 1.758E-06 0.006 +15 -2.7384559016E+01 1.112E-06 0.006 +16 -2.7384559013E+01 2.602E-07 0.005 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7384559256E+01 (Ha/atom) -Total free energy : -1.3692279628E+02 (Ha) -Band structure energy : -1.0613734055E+01 (Ha) -Exchange correlation energy : -2.8295356588E+01 (Ha) +Free energy per atom : -2.7384559013E+01 (Ha/atom) +Total free energy : -1.3692279506E+02 (Ha) +Band structure energy : -1.0613764677E+01 (Ha) +Exchange correlation energy : -2.8295344017E+01 (Ha) Self and correction energy : -1.8449032610E+02 (Ha) --Entropy*kb*T : -6.9014292092E-08 (Ha) -Fermi level : 3.1446638800E-01 (Ha) -RMS force : 2.6722034394E-01 (Ha/Bohr) -Maximum force : 4.7973390775E-01 (Ha/Bohr) +-Entropy*kb*T : -6.9014291997E-08 (Ha) +Fermi level : 3.1446488165E-01 (Ha) +RMS force : 2.6722247135E-01 (Ha/Bohr) +Maximum force : 4.7973508199E-01 (Ha/Bohr) Time for force calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.512 sec +Total walltime : 0.268 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic index 0d5f64eb..0eb4bf13 100644 --- a/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic +++ b/tests/BaTiO3_quick/high_accuracy/BaTiO3_quick.refstatic @@ -9,10 +9,10 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.369227962816297E+02 +Total free energy (Ha): -1.369227950641058E+02 Atomic forces (Ha/Bohr): - 6.3779203273E-05 -1.9068022901E-02 -1.1086034745E-01 - 6.9684436436E-02 1.6092332517E-01 -2.0216241786E-01 - -1.1697737054E-02 4.8390323395E-02 -2.2357824665E-01 - -9.0940119963E-02 -3.3044826523E-01 3.3567612490E-01 - 3.2889641377E-02 1.4020263957E-01 2.0092488705E-01 + 6.6359121571E-05 -1.9068310927E-02 -1.1086032284E-01 + 6.9688243455E-02 1.6092562227E-01 -2.0216340645E-01 + -1.1697218238E-02 4.8389612623E-02 -2.2358123032E-01 + -9.0946800836E-02 -3.3044902010E-01 3.3567524994E-01 + 3.2889416497E-02 1.4020209614E-01 2.0092970967E-01 diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt b/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt index 97ec2c60..65938975 100644 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt +++ b/tests/BaTiO3_quick/standard/BaTiO3_quick.inpt @@ -8,7 +8,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 FD_GRID: 15 15 15 BC: P P P EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-5 PRINT_FORCES: 1 PRINT_ATOMS: 1 diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout b/tests/BaTiO3_quick/standard/BaTiO3_quick.refout index 2fc1d475..f128810c 100644 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refout +++ b/tests/BaTiO3_quick/standard/BaTiO3_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:33 2023 * +* Start time: Tue Sep 5 11:58:29 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,9 +28,9 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-05 MIXING_VARIABLE: density @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,53 +83,59 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 6.10 6.10 6.10 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 6.10 6.10 6.10 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 6.61 6.61 6.61 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 5.20 MB -Estimated memory per processor : 110.96 kB +Estimated total memory usage : 6.30 MB +Estimated memory per processor : 134.43 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7452077140E+01 1.885E-01 0.035 -2 -2.7388332288E+01 6.303E-02 0.007 -3 -2.7385089790E+01 4.565E-02 0.009 -4 -2.7386859796E+01 4.104E-02 0.007 -5 -2.7384719324E+01 1.421E-02 0.006 -6 -2.7384556324E+01 2.614E-03 0.007 -7 -2.7384564241E+01 2.672E-03 0.006 -8 -2.7384559029E+01 8.239E-04 0.006 -9 -2.7384559400E+01 7.191E-04 0.006 -10 -2.7384558984E+01 7.190E-05 0.006 -11 -2.7384558986E+01 3.670E-05 0.005 -12 -2.7384558896E+01 1.331E-05 0.005 -13 -2.7384559256E+01 5.322E-06 0.005 -Total number of SCF: 13 +1 -2.7452077148E+01 1.885E-01 0.037 +2 -2.7388332328E+01 6.303E-02 0.008 +3 -2.7385089954E+01 4.565E-02 0.008 +4 -2.7386859741E+01 4.104E-02 0.007 +5 -2.7384719247E+01 1.421E-02 0.007 +6 -2.7384556368E+01 2.614E-03 0.008 +7 -2.7384564204E+01 2.671E-03 0.007 +8 -2.7384559016E+01 8.243E-04 0.006 +9 -2.7384559469E+01 7.190E-04 0.006 +10 -2.7384559011E+01 7.196E-05 0.007 +11 -2.7384559004E+01 3.652E-05 0.006 +12 -2.7384559011E+01 1.331E-05 0.008 +13 -2.7384559009E+01 5.272E-06 0.006 +14 -2.7384559011E+01 1.758E-06 0.006 +15 -2.7384559016E+01 1.112E-06 0.006 +16 -2.7384559013E+01 2.602E-07 0.005 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7384559256E+01 (Ha/atom) -Total free energy : -1.3692279628E+02 (Ha) -Band structure energy : -1.0613734055E+01 (Ha) -Exchange correlation energy : -2.8295356588E+01 (Ha) +Free energy per atom : -2.7384559013E+01 (Ha/atom) +Total free energy : -1.3692279506E+02 (Ha) +Band structure energy : -1.0613764677E+01 (Ha) +Exchange correlation energy : -2.8295344017E+01 (Ha) Self and correction energy : -1.8449032610E+02 (Ha) --Entropy*kb*T : -6.9014291930E-08 (Ha) -Fermi level : 3.1446638800E-01 (Ha) -RMS force : 2.6722034394E-01 (Ha/Bohr) -Maximum force : 4.7973390775E-01 (Ha/Bohr) -Time for force calculation : 0.019 (sec) +-Entropy*kb*T : -6.9014291995E-08 (Ha) +Fermi level : 3.1446488165E-01 (Ha) +RMS force : 2.6722247135E-01 (Ha/Bohr) +Maximum force : 4.7973508199E-01 (Ha/Bohr) +Time for force calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.311 sec +Total walltime : 0.210 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic b/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic index 2c305e99..6f5cc0a0 100644 --- a/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic +++ b/tests/BaTiO3_quick/standard/BaTiO3_quick.refstatic @@ -9,10 +9,10 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.369227962816296E+02 +Total free energy (Ha): -1.369227950641058E+02 Atomic forces (Ha/Bohr): - 6.3779203217E-05 -1.9068022901E-02 -1.1086034745E-01 - 6.9684436437E-02 1.6092332517E-01 -2.0216241786E-01 - -1.1697737054E-02 4.8390323395E-02 -2.2357824665E-01 - -9.0940119963E-02 -3.3044826523E-01 3.3567612490E-01 - 3.2889641377E-02 1.4020263957E-01 2.0092488705E-01 + 6.6359121507E-05 -1.9068310927E-02 -1.1086032284E-01 + 6.9688243455E-02 1.6092562227E-01 -2.0216340645E-01 + -1.1697218237E-02 4.8389612623E-02 -2.2358123032E-01 + -9.0946800836E-02 -3.3044902010E-01 3.3567524994E-01 + 3.2889416497E-02 1.4020209614E-01 2.0092970967E-01 diff --git a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt index a1fee9f2..2336d5a3 100644 --- a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt +++ b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.inpt @@ -9,7 +9,7 @@ MESH_SPACING: 0.10 BC: P P P EXCHANGE_CORRELATION: R2SCAN # EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout index 6997ce82..4a03da6f 100644 --- a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout +++ b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 14:23:15 2023 * +* Start time: Tue Sep 5 13:42:41 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.63 7.63 7.63 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 77 77 77 FD_ORDER: 12 BC: P P P @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 9.82E-06 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: BaTiO3_r2scan +OUTPUT_FILE: BaTiO3_r2scan/temp_run/BaTiO3_r2scan *************************************************************************** Cell *************************************************************************** @@ -75,24 +76,24 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 96 Mesh spacing : 0.0990909 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_r2scan.out +Output printed to : BaTiO3_r2scan/temp_run/BaTiO3_r2scan.out Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 +Pseudopotential : BaTiO3_r2scan/Ba_LDA2.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 6.54 6.54 6.54 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 +Pseudopotential : BaTiO3_r2scan/Ti_LDA2.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 6.44 6.44 6.44 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 +Pseudopotential : BaTiO3_r2scan/O_LDA2.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 6.54 6.54 6.54 (x, y, z dir) +Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.83 MB Estimated memory per processor : 8.64 MB @@ -100,48 +101,51 @@ Estimated memory per processor : 8.64 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6340384420E+01 1.577E-01 1.539 -2 -2.6334799337E+01 8.360E-02 0.800 -3 -2.6342253486E+01 6.066E-02 0.863 -4 -2.6356256251E+01 3.718E-02 0.782 -5 -2.6347134307E+01 1.649E-02 0.779 -6 -2.6350515061E+01 9.242E-03 0.758 -7 -2.6350509032E+01 3.975E-03 0.763 -8 -2.6351180843E+01 1.139E-03 0.742 -9 -2.6350777736E+01 5.056E-04 0.763 -10 -2.6350886481E+01 2.417E-04 0.762 -11 -2.6350898915E+01 9.790E-05 0.739 -12 -2.6350915003E+01 2.373E-05 0.730 -13 -2.6350909940E+01 1.257E-05 0.723 -14 -2.6350911420E+01 3.011E-06 0.712 -Total number of SCF: 14 +1 -2.6340384047E+01 1.577E-01 1.190 +2 -2.6334798974E+01 8.360E-02 0.714 +3 -2.6342253435E+01 6.066E-02 0.714 +4 -2.6356256650E+01 3.718E-02 0.711 +5 -2.6347134056E+01 1.649E-02 0.724 +6 -2.6350514901E+01 9.242E-03 0.704 +7 -2.6350508580E+01 3.975E-03 0.718 +8 -2.6351180845E+01 1.139E-03 0.689 +9 -2.6350777610E+01 5.056E-04 0.702 +10 -2.6350886599E+01 2.416E-04 0.676 +11 -2.6350899186E+01 9.795E-05 0.935 +12 -2.6350914750E+01 2.355E-05 1.117 +13 -2.6350909753E+01 1.229E-05 0.670 +14 -2.6350911108E+01 2.989E-06 0.662 +15 -2.6350910658E+01 1.837E-06 0.661 +16 -2.6350910837E+01 7.498E-07 0.659 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6350911420E+01 (Ha/atom) -Total free energy : -1.3175455710E+02 (Ha) -Band structure energy : -1.2173129400E+01 (Ha) -Exchange correlation energy : -2.1944190423E+01 (Ha) +Free energy per atom : -2.6350910837E+01 (Ha/atom) +Total free energy : -1.3175455419E+02 (Ha) +Band structure energy : -1.2173127943E+01 (Ha) +Exchange correlation energy : -2.1944195472E+01 (Ha) Self and correction energy : -2.0603305388E+02 (Ha) --Entropy*kb*T : -9.2759897955E-12 (Ha) -Fermi level : 2.3556650256E-01 (Ha) -RMS force : 1.1786020835E-01 (Ha/Bohr) -Maximum force : 2.6213871303E-01 (Ha/Bohr) -Time for force calculation : 0.028 (sec) -Pressure : 3.6761873409E+01 (GPa) -Maximum stress : 4.4815625907E+01 (GPa) -Time for stress calculation : 0.096 (sec) +-Entropy*kb*T : -2.2432033802E-12 (Ha) +Fermi level : 2.9896761880E-01 (Ha) +RMS force : 1.1785983202E-01 (Ha/Bohr) +Maximum force : 2.6213598988E-01 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 3.6761226441E+01 (GPa) +Maximum stress : 4.4814571454E+01 (GPa) +Time for stress calculation : 0.077 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 11.966 sec +Total walltime : 12.754 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic index 9cb6eab0..a89f4a1f 100644 --- a/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic +++ b/tests/BaTiO3_r2scan/high_accuracy/BaTiO3_r2scan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.317545570995553E+02 +Total free energy (Ha): -1.317545541857735E+02 Atomic forces (Ha/Bohr): - -4.2260023077E-03 3.9919846858E-03 -2.5047658155E-02 - 8.9644909014E-02 1.7731352621E-01 -1.7099827069E-01 - 6.5276547577E-03 -6.9643220669E-02 7.7364254788E-02 - -2.6415403386E-02 -8.0435997240E-02 5.9268811799E-02 - -6.5531158077E-02 -3.1226292986E-02 5.9412862256E-02 + -4.2227518738E-03 3.9939526067E-03 -2.5049433478E-02 + 8.9648909901E-02 1.7731268745E-01 -1.7099286832E-01 + 6.5313632838E-03 -6.9649007797E-02 7.7364112326E-02 + -2.6430245389E-02 -8.0430892495E-02 5.9263832344E-02 + -6.5527275922E-02 -3.1226739766E-02 5.9414357125E-02 Stress (GPa): - -3.1434158080E+01 5.4575603499E+00 -2.8830786521E+00 - 5.4575603499E+00 -3.4035836240E+01 2.2754592737E+00 - -2.8830786521E+00 2.2754592737E+00 -4.4815625907E+01 + -3.1433925620E+01 5.4576677817E+00 -2.8831439547E+00 + 5.4576677817E+00 -3.4035182249E+01 2.2753445726E+00 + -2.8831439547E+00 2.2753445726E+00 -4.4814571454E+01 diff --git a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt index 77847908..7d5464e0 100644 --- a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt +++ b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.inpt @@ -9,7 +9,7 @@ MESH_SPACING: 0.15 BC: P P P EXCHANGE_CORRELATION: R2SCAN # EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout index f0a76844..c558532e 100644 --- a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout +++ b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 11:35:17 2023 * +* Start time: Tue Sep 5 11:56:22 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.63 7.63 7.63 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 51 51 51 FD_ORDER: 12 BC: P P P @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 2.24E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: BaTiO3_r2scan +OUTPUT_FILE: BaTiO3_r2scan/temp_run/BaTiO3_r2scan *************************************************************************** Cell *************************************************************************** @@ -75,24 +76,24 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 48 Mesh spacing : 0.149608 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_r2scan.out +Output printed to : BaTiO3_r2scan/temp_run/BaTiO3_r2scan.out Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 +Pseudopotential : BaTiO3_r2scan/Ba_LDA2.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 +Pseudopotential : BaTiO3_r2scan/Ti_LDA2.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 +Pseudopotential : BaTiO3_r2scan/O_LDA2.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 3 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 241.19 MB Estimated memory per processor : 5.02 MB @@ -100,47 +101,51 @@ Estimated memory per processor : 5.02 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6384476973E+01 1.670E-01 0.598 -2 -2.6341004854E+01 7.562E-02 0.339 -3 -2.6344381696E+01 5.215E-02 0.340 -4 -2.6355415140E+01 3.761E-02 0.340 -5 -2.6346420408E+01 1.270E-02 0.333 -6 -2.6351123339E+01 5.597E-03 0.334 -7 -2.6350904515E+01 2.490E-03 0.332 -8 -2.6350834014E+01 1.127E-03 0.327 -9 -2.6350835302E+01 6.660E-04 0.327 -10 -2.6350939781E+01 1.421E-04 0.324 -11 -2.6350912352E+01 6.754E-05 0.348 -12 -2.6350918318E+01 1.804E-05 0.322 -13 -2.6350913260E+01 5.491E-06 0.316 -Total number of SCF: 13 +1 -2.6384476763E+01 1.670E-01 0.550 +2 -2.6341004445E+01 7.562E-02 0.322 +3 -2.6344381493E+01 5.215E-02 0.324 +4 -2.6355415570E+01 3.761E-02 0.352 +5 -2.6346420124E+01 1.270E-02 0.336 +6 -2.6351123450E+01 5.597E-03 0.318 +7 -2.6350904360E+01 2.490E-03 0.319 +8 -2.6350833936E+01 1.127E-03 0.315 +9 -2.6350835325E+01 6.657E-04 0.330 +10 -2.6350939864E+01 1.421E-04 0.315 +11 -2.6350912389E+01 6.730E-05 0.306 +12 -2.6350918038E+01 1.805E-05 0.311 +13 -2.6350912943E+01 5.219E-06 0.307 +14 -2.6350914348E+01 2.272E-06 0.306 +15 -2.6350914010E+01 1.246E-06 0.331 +16 -2.6350913930E+01 7.867E-07 0.303 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6350913260E+01 (Ha/atom) -Total free energy : -1.3175456630E+02 (Ha) -Band structure energy : -1.2173111826E+01 (Ha) -Exchange correlation energy : -2.1944195494E+01 (Ha) +Free energy per atom : -2.6350913930E+01 (Ha/atom) +Total free energy : -1.3175456965E+02 (Ha) +Band structure energy : -1.2173164497E+01 (Ha) +Exchange correlation energy : -2.1944186726E+01 (Ha) Self and correction energy : -2.0603306044E+02 (Ha) --Entropy*kb*T : -6.2089467222E-11 (Ha) -Fermi level : 2.3396310951E-01 (Ha) -RMS force : 1.1819149142E-01 (Ha/Bohr) -Maximum force : 2.6279344829E-01 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : 3.6740148580E+01 (GPa) -Maximum stress : 4.4796020930E+01 (GPa) -Time for stress calculation : 0.062 (sec) +-Entropy*kb*T : -2.3660527484E-12 (Ha) +Fermi level : 2.9901417783E-01 (Ha) +RMS force : 1.1818838278E-01 (Ha/Bohr) +Maximum force : 2.6278014610E-01 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : 3.6741084096E+01 (GPa) +Maximum stress : 4.4797190225E+01 (GPa) +Time for stress calculation : 0.055 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.909 sec +Total walltime : 5.557 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic index 82c7f2cc..36463520 100644 --- a/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic +++ b/tests/BaTiO3_r2scan/standard/BaTiO3_r2scan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.317545663010621E+02 +Total free energy (Ha): -1.317545696510024E+02 Atomic forces (Ha/Bohr): - -3.8540708632E-03 4.4345594438E-03 -2.5255420728E-02 - 9.0156919673E-02 1.7788301218E-01 -1.7114251452E-01 - 5.9492176998E-03 -6.9557980991E-02 7.8908474896E-02 - -2.7203016403E-02 -8.0970989310E-02 5.9206143579E-02 - -6.5049050107E-02 -3.1788601323E-02 5.8283316769E-02 + -3.8502662716E-03 4.4370941095E-03 -2.5260568223E-02 + 9.0155884885E-02 1.7787542678E-01 -1.7113051789E-01 + 5.9526518483E-03 -6.9566566212E-02 7.8901799145E-02 + -2.7214947426E-02 -8.0964687540E-02 5.9198746888E-02 + -6.5043323035E-02 -3.1781267141E-02 5.8290540076E-02 Stress (GPa): - -3.1411795334E+01 5.4455873277E+00 -2.8660258669E+00 - 5.4455873277E+00 -3.4012629475E+01 2.2935708671E+00 - -2.8660258669E+00 2.2935708671E+00 -4.4796020930E+01 + -3.1412488392E+01 5.4458575681E+00 -2.8667284853E+00 + 5.4458575681E+00 -3.4013573671E+01 2.2927776882E+00 + -2.8667284853E+00 2.2927776882E+00 -4.4797190225E+01 diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt index 18474ea3..a7e8727b 100644 --- a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt @@ -9,7 +9,7 @@ MESH_SPACING: 0.10 BC: P P P EXCHANGE_CORRELATION: RSCAN # EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout index 2b641986..15f50fd9 100644 --- a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:27:32 2023 * +* Start time: Tue Sep 5 13:42:27 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.63 7.63 7.63 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 77 77 77 FD_ORDER: 12 BC: P P P @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 9.82E-06 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: BaTiO3_rscan +OUTPUT_FILE: BaTiO3_rscan/temp_run/BaTiO3_rscan *************************************************************************** Cell *************************************************************************** @@ -75,24 +76,24 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 96 Mesh spacing : 0.0990909 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_rscan.out +Output printed to : BaTiO3_rscan/temp_run/BaTiO3_rscan.out Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 +Pseudopotential : BaTiO3_rscan/Ba_LDA2.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 6.54 6.54 6.54 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 +Pseudopotential : BaTiO3_rscan/Ti_LDA2.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 6.44 6.44 6.44 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 +Pseudopotential : BaTiO3_rscan/O_LDA2.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 6.54 6.54 6.54 (x, y, z dir) +Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 829.83 MB Estimated memory per processor : 8.64 MB @@ -100,48 +101,51 @@ Estimated memory per processor : 8.64 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6340384420E+01 1.577E-01 1.196 -2 -2.6350567258E+01 8.352E-02 0.747 -3 -2.6357570256E+01 6.155E-02 0.795 -4 -2.6370962597E+01 3.754E-02 0.715 -5 -2.6362003958E+01 1.698E-02 0.709 -6 -2.6365215062E+01 9.532E-03 0.709 -7 -2.6365236425E+01 3.982E-03 0.699 -8 -2.6365865756E+01 1.148E-03 0.714 -9 -2.6365472412E+01 5.108E-04 0.690 -10 -2.6365582483E+01 2.515E-04 0.708 -11 -2.6365592059E+01 1.023E-04 0.687 -12 -2.6365607523E+01 2.332E-05 0.674 -13 -2.6365603509E+01 1.255E-05 0.693 -14 -2.6365605072E+01 2.912E-06 0.670 -Total number of SCF: 14 +1 -2.6340384047E+01 1.577E-01 1.197 +2 -2.6350566897E+01 8.352E-02 0.713 +3 -2.6357570205E+01 6.155E-02 0.716 +4 -2.6370962952E+01 3.754E-02 0.744 +5 -2.6362003687E+01 1.698E-02 0.705 +6 -2.6365214927E+01 9.532E-03 0.731 +7 -2.6365236067E+01 3.982E-03 0.695 +8 -2.6365865736E+01 1.148E-03 0.701 +9 -2.6365472285E+01 5.108E-04 0.687 +10 -2.6365582607E+01 2.514E-04 0.698 +11 -2.6365592318E+01 1.024E-04 0.693 +12 -2.6365607321E+01 2.313E-05 0.691 +13 -2.6365603349E+01 1.226E-05 0.669 +14 -2.6365604776E+01 2.884E-06 0.683 +15 -2.6365604264E+01 1.773E-06 0.688 +16 -2.6365604408E+01 7.419E-07 0.661 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6365605072E+01 (Ha/atom) -Total free energy : -1.3182802536E+02 (Ha) -Band structure energy : -1.2228747597E+01 (Ha) -Exchange correlation energy : -2.2017796357E+01 (Ha) +Free energy per atom : -2.6365604408E+01 (Ha/atom) +Total free energy : -1.3182802204E+02 (Ha) +Band structure energy : -1.2228748505E+01 (Ha) +Exchange correlation energy : -2.2017800250E+01 (Ha) Self and correction energy : -2.0603305388E+02 (Ha) --Entropy*kb*T : -9.2765191783E-12 (Ha) -Fermi level : 2.3339307720E-01 (Ha) -RMS force : 1.1819132641E-01 (Ha/Bohr) -Maximum force : 2.6305698794E-01 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.6078445056E+01 (GPa) -Maximum stress : 4.4116667416E+01 (GPa) -Time for stress calculation : 0.079 (sec) +-Entropy*kb*T : -2.2430177652E-12 (Ha) +Fermi level : 2.9606275348E-01 (Ha) +RMS force : 1.1819031720E-01 (Ha/Bohr) +Maximum force : 2.6305215116E-01 (Ha/Bohr) +Time for force calculation : 0.026 (sec) +Pressure : 3.6077940489E+01 (GPa) +Maximum stress : 4.4115762593E+01 (GPa) +Time for stress calculation : 0.078 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.896 sec +Total walltime : 12.181 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic index 56d66853..b1ef6483 100644 --- a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.318280253601012E+02 +Total free energy (Ha): -1.318280220380099E+02 Atomic forces (Ha/Bohr): - -4.1444138451E-03 3.9676431450E-03 -2.5096728939E-02 - 9.0259342319E-02 1.7782454739E-01 -1.7155366617E-01 - 6.4387338052E-03 -7.0358847988E-02 7.7234825363E-02 - -2.7145409870E-02 -8.0042413817E-02 5.9130379418E-02 - -6.5408252409E-02 -3.1390928725E-02 6.0285190323E-02 + -4.1406035471E-03 3.9694714938E-03 -2.5099039841E-02 + 9.0262541736E-02 1.7782262021E-01 -1.7154656374E-01 + 6.4415290748E-03 -7.0363709815E-02 7.7234134807E-02 + -2.7158778613E-02 -8.0037562750E-02 5.9125636799E-02 + -6.5404688651E-02 -3.1390819138E-02 6.0285831972E-02 Stress (GPa): - -3.0777542859E+01 5.4687569557E+00 -2.8733853099E+00 - 5.4687569557E+00 -3.3341124891E+01 2.2911470847E+00 - -2.8733853099E+00 2.2911470847E+00 -4.4116667416E+01 + -3.0777454483E+01 5.4689009967E+00 -2.8734750252E+00 + 5.4689009967E+00 -3.3340604389E+01 2.2910319992E+00 + -2.8734750252E+00 2.2910319992E+00 -4.4115762593E+01 diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt index f889687e..50215cb3 100644 --- a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt @@ -9,7 +9,7 @@ MESH_SPACING: 0.15 BC: P P P EXCHANGE_CORRELATION: RSCAN # EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout index f375dc2b..9d0ccbb0 100644 --- a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:27:14 2023 * +* Start time: Tue Sep 5 11:56:13 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.63 7.63 7.63 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 51 51 51 FD_ORDER: 12 BC: P P P @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 2.24E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: BaTiO3_rscan +OUTPUT_FILE: BaTiO3_rscan/temp_run/BaTiO3_rscan *************************************************************************** Cell *************************************************************************** @@ -75,24 +76,24 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 48 Mesh spacing : 0.149608 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : BaTiO3_rscan.out +Output printed to : BaTiO3_rscan/temp_run/BaTiO3_rscan.out Total number of atom types : 3 Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 -Pseudopotential : ../Ba.psp8 +Pseudopotential : BaTiO3_rscan/Ba_LDA2.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 -Pseudopotential : ../Ti.psp8 +Pseudopotential : BaTiO3_rscan/Ti_LDA2.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 -Pseudopotential : ../O.psp8 +Pseudopotential : BaTiO3_rscan/O_LDA2.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 6.73 6.73 6.73 (x, y, z dir) +Pseudocharge radii of atom type 3 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 3 : 3 Estimated total memory usage : 241.19 MB Estimated memory per processor : 5.02 MB @@ -100,47 +101,51 @@ Estimated memory per processor : 5.02 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6384476973E+01 1.670E-01 0.516 -2 -2.6356758000E+01 7.545E-02 0.319 -3 -2.6359639644E+01 5.234E-02 0.319 -4 -2.6370133422E+01 3.810E-02 0.319 -5 -2.6361232285E+01 1.290E-02 0.324 -6 -2.6365846449E+01 5.607E-03 0.319 -7 -2.6365599973E+01 2.552E-03 0.312 -8 -2.6365530126E+01 1.179E-03 0.309 -9 -2.6365537503E+01 6.284E-04 0.308 -10 -2.6365628522E+01 1.409E-04 0.310 -11 -2.6365606167E+01 6.001E-05 0.306 -12 -2.6365610531E+01 1.775E-05 0.302 -13 -2.6365606316E+01 4.501E-06 0.301 -Total number of SCF: 13 +1 -2.6384476763E+01 1.670E-01 0.566 +2 -2.6356757594E+01 7.545E-02 0.319 +3 -2.6359639433E+01 5.234E-02 0.318 +4 -2.6370133855E+01 3.810E-02 0.324 +5 -2.6361232004E+01 1.290E-02 0.315 +6 -2.6365846546E+01 5.607E-03 0.315 +7 -2.6365599831E+01 2.552E-03 0.316 +8 -2.6365530055E+01 1.179E-03 0.312 +9 -2.6365537598E+01 6.281E-04 0.308 +10 -2.6365628584E+01 1.409E-04 0.308 +11 -2.6365606185E+01 5.994E-05 0.370 +12 -2.6365610294E+01 1.778E-05 0.305 +13 -2.6365606009E+01 4.401E-06 0.302 +14 -2.6365607409E+01 2.141E-06 0.301 +15 -2.6365607082E+01 1.137E-06 0.297 +16 -2.6365607008E+01 7.162E-07 0.300 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6365606316E+01 (Ha/atom) -Total free energy : -1.3182803158E+02 (Ha) -Band structure energy : -1.2228784012E+01 (Ha) -Exchange correlation energy : -2.2017812733E+01 (Ha) +Free energy per atom : -2.6365607008E+01 (Ha/atom) +Total free energy : -1.3182803504E+02 (Ha) +Band structure energy : -1.2228823824E+01 (Ha) +Exchange correlation energy : -2.2017805787E+01 (Ha) Self and correction energy : -2.0603306044E+02 (Ha) --Entropy*kb*T : -6.2090030590E-11 (Ha) -Fermi level : 2.3176497447E-01 (Ha) -RMS force : 1.1800755231E-01 (Ha/Bohr) -Maximum force : 2.6285581737E-01 (Ha/Bohr) -Time for force calculation : 0.015 (sec) -Pressure : 3.6077652146E+01 (GPa) -Maximum stress : 4.4109947984E+01 (GPa) -Time for stress calculation : 0.053 (sec) +-Entropy*kb*T : -2.3658830136E-12 (Ha) +Fermi level : 2.9611495834E-01 (Ha) +RMS force : 1.1800429782E-01 (Ha/Bohr) +Maximum force : 2.6284169448E-01 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : 3.6078880270E+01 (GPa) +Maximum stress : 4.4111355919E+01 (GPa) +Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.525 sec +Total walltime : 5.498 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic index 2650d124..c4aacc47 100644 --- a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.318280315805470E+02 +Total free energy (Ha): -1.318280350406509E+02 Atomic forces (Ha/Bohr): - -4.4451479438E-03 3.5262688136E-03 -2.4942092759E-02 - 9.0331721945E-02 1.7771422843E-01 -1.7132137563E-01 - 6.6612269525E-03 -7.0285119919E-02 7.5971072855E-02 - -2.6858244253E-02 -7.9810972861E-02 5.9260820096E-02 - -6.5689556701E-02 -3.1144404462E-02 6.1031575439E-02 + -4.4410275735E-03 3.5283339624E-03 -2.4947225216E-02 + 9.0328415788E-02 1.7770663771E-01 -1.7130932425E-01 + 6.6649443051E-03 -7.0290476980E-02 7.5966465952E-02 + -2.6866937833E-02 -7.9806703175E-02 5.9255493137E-02 + -6.5685394687E-02 -3.1137791514E-02 6.1034590376E-02 Stress (GPa): - -3.0762330214E+01 5.4700427889E+00 -2.8718024722E+00 - 5.4700427889E+00 -3.3360678239E+01 2.2967785810E+00 - -2.8718024722E+00 2.2967785810E+00 -4.4109947984E+01 + -3.0763426047E+01 5.4702423581E+00 -2.8724736096E+00 + 5.4702423581E+00 -3.3361858844E+01 2.2960023335E+00 + -2.8724736096E+00 2.2960023335E+00 -4.4111355919E+01 diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout index 210ac3b1..f26dab3e 100644 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout +++ b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:56:43 2023 * +* Start time: Tue Sep 5 13:41:56 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,61 +82,64 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : BaTiO3_scan/Ba_LDA2.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 6.52 6.52 6.52 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : BaTiO3_scan/Ti_LDA2.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 6.52 6.52 6.52 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : BaTiO3_scan/O_LDA2.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 6.52 6.52 6.52 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 1.33 GB -Estimated memory per processor : 14.20 MB +Estimated total memory usage : 1.57 GB +Estimated memory per processor : 16.75 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6240716628E+01 1.319E-01 3.064 -2 -2.6352148279E+01 9.849E-02 2.048 -3 -2.6347237001E+01 5.027E-02 2.051 -4 -2.6352408030E+01 4.147E-02 1.851 -5 -2.6350167669E+01 1.917E-02 1.837 -6 -2.6349925920E+01 7.951E-03 1.794 -7 -2.6350115076E+01 3.537E-03 1.799 -8 -2.6350170452E+01 1.629E-03 1.772 -9 -2.6350183025E+01 8.307E-04 1.765 -10 -2.6350184804E+01 2.854E-04 1.759 -11 -2.6350184956E+01 1.295E-04 1.733 -12 -2.6350185000E+01 4.038E-05 1.788 -13 -2.6350185003E+01 2.633E-05 1.734 -14 -2.6350184996E+01 1.210E-05 1.719 -15 -2.6350184994E+01 5.496E-06 1.703 -16 -2.6350184988E+01 3.001E-06 1.693 -17 -2.6350185010E+01 1.514E-06 1.692 -18 -2.6350184982E+01 4.842E-07 1.672 +1 -2.6240716628E+01 1.319E-01 2.504 +2 -2.6336485865E+01 9.849E-02 1.703 +3 -2.6335719670E+01 5.027E-02 1.492 +4 -2.6354478315E+01 4.147E-02 1.518 +5 -2.6345495832E+01 1.917E-02 1.498 +6 -2.6348129879E+01 7.951E-03 1.521 +7 -2.6350141913E+01 3.537E-03 1.478 +8 -2.6350010406E+01 1.629E-03 1.498 +9 -2.6350239913E+01 8.307E-04 1.451 +10 -2.6350130316E+01 2.854E-04 1.455 +11 -2.6350208176E+01 1.295E-04 1.430 +12 -2.6350185531E+01 4.038E-05 1.419 +13 -2.6350192245E+01 2.633E-05 1.450 +14 -2.6350182706E+01 1.210E-05 1.422 +15 -2.6350185056E+01 5.496E-06 1.415 +16 -2.6350184470E+01 3.001E-06 1.610 +17 -2.6350185163E+01 1.514E-06 1.402 +18 -2.6350185066E+01 4.842E-07 1.586 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6350184982E+01 (Ha/atom) -Total free energy : -1.3175092491E+02 (Ha) +Free energy per atom : -2.6350185066E+01 (Ha/atom) +Total free energy : -1.3175092533E+02 (Ha) Band structure energy : -1.2242932536E+01 (Ha) Exchange correlation energy : -2.1936745429E+01 (Ha) Self and correction energy : -2.0603305585E+02 (Ha) --Entropy*kb*T : -9.6087827140E-13 (Ha) -Fermi level : 2.3754080309E-01 (Ha) +-Entropy*kb*T : -9.6290806617E-13 (Ha) +Fermi level : 2.3753915663E-01 (Ha) RMS force : 1.1734685491E-01 (Ha/Bohr) Maximum force : 2.6081592451E-01 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 3.6214824663E+01 (GPa) -Maximum stress : 4.4263422345E+01 (GPa) -Time for stress calculation : 0.152 (sec) +Time for force calculation : 0.038 (sec) +Pressure : 3.6214852446E+01 (GPa) +Maximum stress : 4.4263450129E+01 (GPa) +Time for stress calculation : 0.141 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 34.796 sec +Total walltime : 28.670 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic index 4793e890..85afb4c9 100644 --- a/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic +++ b/tests/BaTiO3_scan/high_accuracy/BaTiO3_scan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.317509249100754E+02 +Total free energy (Ha): -1.317509253295507E+02 Atomic forces (Ha/Bohr): - -4.1157668149E-03 4.0629449462E-03 -2.5154183736E-02 + -4.1157668145E-03 4.0629449473E-03 -2.5154183741E-02 8.8617160316E-02 1.7643906657E-01 -1.7041479150E-01 - 6.2969895984E-03 -6.8914728066E-02 7.7598962100E-02 - -2.5571542560E-02 -8.0127133861E-02 5.8908302223E-02 - -6.5226840539E-02 -3.1460149590E-02 5.9061710918E-02 + 6.2969896002E-03 -6.8914728069E-02 7.7598962099E-02 + -2.5571542566E-02 -8.0127133861E-02 5.8908302228E-02 + -6.5226840535E-02 -3.1460149587E-02 5.9061710918E-02 Stress (GPa): - -3.0937622116E+01 5.4708694408E+00 -2.9326462509E+00 - 5.4708694408E+00 -3.3443429528E+01 2.2278015151E+00 - -2.9326462509E+00 2.2278015151E+00 -4.4263422345E+01 + -3.0937649899E+01 5.4708694406E+00 -2.9326462508E+00 + 5.4708694406E+00 -3.3443457312E+01 2.2278015153E+00 + -2.9326462508E+00 2.2278015153E+00 -4.4263450129E+01 diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout b/tests/BaTiO3_scan/standard/BaTiO3_scan.refout index 057ff8e0..2af3b2c5 100644 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.refout +++ b/tests/BaTiO3_scan/standard/BaTiO3_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:40:00 2023 * +* Start time: Tue Sep 5 11:55:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.630000000000000 0.000000000000000 0.000000000000000 0.000000000000000 7.630000000000000 Volume: 4.4419494700E+02 (Bohr^3) +Density: 5.2497715603E-01 (amu/Bohr^3), 5.8828273714E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,61 +82,64 @@ Total number of atoms : 5 Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : BaTiO3_scan/Ba_LDA2.psp8 +Atomic mass : 137.327 Pseudocharge radii of atom type 1 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : BaTiO3_scan/Ti_LDA2.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 2 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : BaTiO3_scan/O_LDA2.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 6.64 6.64 6.64 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 703.58 MB -Estimated memory per processor : 14.66 MB +Estimated total memory usage : 829.66 MB +Estimated memory per processor : 17.28 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6339558804E+01 1.577E-01 2.629 -2 -2.6352078974E+01 8.269E-02 1.608 -3 -2.6350018258E+01 5.801E-02 1.523 -4 -2.6353320967E+01 4.536E-02 1.554 -5 -2.6350374509E+01 2.142E-02 1.527 -6 -2.6349974235E+01 1.068E-02 1.508 -7 -2.6350095097E+01 3.284E-03 1.495 -8 -2.6350174501E+01 1.406E-03 1.536 -9 -2.6350189281E+01 1.741E-03 1.476 -10 -2.6350186962E+01 5.373E-04 1.468 -11 -2.6350186651E+01 2.223E-04 1.465 -12 -2.6350186701E+01 1.290E-04 1.465 -13 -2.6350186691E+01 3.628E-05 1.466 -14 -2.6350186692E+01 2.676E-05 1.483 -15 -2.6350186663E+01 4.205E-06 1.430 -16 -2.6350186679E+01 2.495E-06 1.426 -17 -2.6350186688E+01 1.124E-06 1.427 -18 -2.6350186680E+01 6.776E-07 1.425 +1 -2.6339558804E+01 1.577E-01 2.121 +2 -2.6334723199E+01 8.269E-02 1.466 +3 -2.6341074760E+01 5.801E-02 1.419 +4 -2.6356172851E+01 4.536E-02 1.407 +5 -2.6344693687E+01 2.142E-02 1.406 +6 -2.6349274136E+01 1.068E-02 1.373 +7 -2.6349993381E+01 3.284E-03 1.319 +8 -2.6350061537E+01 1.406E-03 1.341 +9 -2.6350058183E+01 1.741E-03 1.338 +10 -2.6350261314E+01 5.373E-04 1.322 +11 -2.6350122240E+01 2.223E-04 1.306 +12 -2.6350215429E+01 1.290E-04 1.294 +13 -2.6350174049E+01 3.628E-05 1.319 +14 -2.6350192455E+01 2.676E-05 1.348 +15 -2.6350183196E+01 4.205E-06 1.305 +16 -2.6350187135E+01 2.495E-06 1.309 +17 -2.6350186288E+01 1.124E-06 1.304 +18 -2.6350186890E+01 6.776E-07 1.503 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.6350186680E+01 (Ha/atom) -Total free energy : -1.3175093340E+02 (Ha) +Free energy per atom : -2.6350186890E+01 (Ha/atom) +Total free energy : -1.3175093445E+02 (Ha) Band structure energy : -1.2242447715E+01 (Ha) Exchange correlation energy : -2.1936802020E+01 (Ha) Self and correction energy : -2.0603305388E+02 (Ha) --Entropy*kb*T : -2.2521829325E-12 (Ha) -Fermi level : 2.9952207359E-01 (Ha) +-Entropy*kb*T : -2.2518178096E-12 (Ha) +Fermi level : 2.9952194460E-01 (Ha) RMS force : 1.1735072129E-01 (Ha/Bohr) Maximum force : 2.6135887852E-01 (Ha/Bohr) -Time for force calculation : 0.048 (sec) -Pressure : 3.6216109470E+01 (GPa) -Maximum stress : 4.4282795726E+01 (GPa) -Time for stress calculation : 0.162 (sec) +Time for force calculation : 0.041 (sec) +Pressure : 3.6216178771E+01 (GPa) +Maximum stress : 4.4282865026E+01 (GPa) +Time for stress calculation : 0.137 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 29.042 sec +Total walltime : 25.745 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic b/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic index 32a8ec9a..779d8b2a 100644 --- a/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic +++ b/tests/BaTiO3_scan/standard/BaTiO3_scan.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.317509334019443E+02 +Total free energy (Ha): -1.317509344482659E+02 Atomic forces (Ha/Bohr): - -4.0783189931E-03 4.1835899190E-03 -2.4869443209E-02 - 8.9295797736E-02 1.7682186895E-01 -1.7049560272E-01 - 5.7820795016E-03 -6.9282691015E-02 7.7061666300E-02 - -2.6208891406E-02 -7.9696490189E-02 5.8909131143E-02 - -6.4790666838E-02 -3.2026277671E-02 5.9394248483E-02 + -4.0783189924E-03 4.1835899237E-03 -2.4869443200E-02 + 8.9295797735E-02 1.7682186896E-01 -1.7049560272E-01 + 5.7820794977E-03 -6.9282691018E-02 7.7061666299E-02 + -2.6208891405E-02 -7.9696490198E-02 5.8909131146E-02 + -6.4790666836E-02 -3.2026277668E-02 5.9394248475E-02 Stress (GPa): - -3.0927910949E+01 5.4863369409E+00 -2.9463253757E+00 - 5.4863369409E+00 -3.3437621737E+01 2.2241793995E+00 - -2.9463253757E+00 2.2241793995E+00 -4.4282795726E+01 + -3.0927980250E+01 5.4863369401E+00 -2.9463253764E+00 + 5.4863369401E+00 -3.3437691038E+01 2.2241793984E+00 + -2.9463253764E+00 2.2241793984E+00 -4.4282865026E+01 diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt index 71b4e6e3..700d6776 100644 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt +++ b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.inpt @@ -8,7 +8,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 MESH_SPACING: 0.2 BC: P P P EXCHANGE_CORRELATION: vdWDF1 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout index 594bbacb..c6b97149 100644 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout +++ b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:01 2023 * +* Start time: Tue Sep 5 13:59:33 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 3.83E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,58 +83,61 @@ Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 7.04 7.04 7.04 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 7.04 7.04 7.04 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 7.04 7.04 7.04 (x, y, z dir) +Pseudocharge radii of atom type 3 : 7.24 7.24 7.24 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 91.42 MB -Estimated memory per processor : 975.13 kB +Estimated total memory usage : 108.12 MB +Estimated memory per processor : 1.13 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7487057522E+01 1.662E-01 0.170 -2 -2.7433366606E+01 5.744E-02 0.060 -3 -2.7429810570E+01 4.145E-02 0.061 -4 -2.7431228757E+01 3.824E-02 0.063 -5 -2.7429222136E+01 1.078E-02 0.058 -6 -2.7429152553E+01 4.783E-03 0.058 -7 -2.7429146310E+01 2.863E-03 0.058 -8 -2.7429138235E+01 1.144E-03 0.057 -9 -2.7429136656E+01 2.781E-04 0.057 -10 -2.7429136521E+01 1.920E-04 0.057 -11 -2.7429136552E+01 2.942E-05 0.056 -12 -2.7429136669E+01 8.489E-06 0.056 -Total number of SCF: 12 +1 -2.7487057409E+01 1.662E-01 0.176 +2 -2.7433366482E+01 5.744E-02 0.058 +3 -2.7429810526E+01 4.145E-02 0.059 +4 -2.7431229008E+01 3.824E-02 0.071 +5 -2.7429221968E+01 1.078E-02 0.058 +6 -2.7429152726E+01 4.783E-03 0.056 +7 -2.7429146379E+01 2.863E-03 0.057 +8 -2.7429138131E+01 1.144E-03 0.055 +9 -2.7429136691E+01 2.780E-04 0.055 +10 -2.7429136718E+01 1.916E-04 0.056 +11 -2.7429136691E+01 2.949E-05 0.055 +12 -2.7429136698E+01 8.499E-06 0.053 +13 -2.7429136706E+01 4.135E-06 0.054 +14 -2.7429136705E+01 1.558E-06 0.053 +15 -2.7429136695E+01 8.082E-07 0.052 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7429136669E+01 (Ha/atom) -Total free energy : -1.3714568335E+02 (Ha) -Band structure energy : -1.0853180138E+01 (Ha) -Exchange correlation energy : -2.8786855073E+01 (Ha) +Free energy per atom : -2.7429136695E+01 (Ha/atom) +Total free energy : -1.3714568347E+02 (Ha) +Band structure energy : -1.0853243227E+01 (Ha) +Exchange correlation energy : -2.8786831553E+01 (Ha) Self and correction energy : -1.8458970500E+02 (Ha) --Entropy*kb*T : -2.3383803794E-11 (Ha) -Fermi level : 2.4779361876E-01 (Ha) -vdWDF energy : 3.0376431748E-01 (Ha) -RMS force : 1.1322153864E-01 (Ha/Bohr) -Maximum force : 2.4980687559E-01 (Ha/Bohr) +-Entropy*kb*T : -2.2739114655E-12 (Ha) +Fermi level : 2.9935651477E-01 (Ha) +vdWDF energy : 3.0376429641E-01 (Ha) +RMS force : 1.1323225930E-01 (Ha/Bohr) +Maximum force : 2.4984370575E-01 (Ha/Bohr) Time for force calculation : 0.027 (sec) -Pressure : 4.5426862139E+01 (GPa) -Maximum stress : 5.3576218994E+01 (GPa) -Time for stress calculation : 0.052 (sec) +Pressure : 4.5427557367E+01 (GPa) +Maximum stress : 5.3576406714E+01 (GPa) +Time for stress calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.208 sec +Total walltime : 2.063 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic index d1783c6a..f85c8d10 100644 --- a/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic +++ b/tests/BaTiO3_vdWDF1/high_accuracy/BaTiO3_vdWDF1.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.371456833463424E+02 +Total free energy (Ha): -1.371456834738369E+02 Atomic forces (Ha/Bohr): - -2.3412388194E-03 5.2618414599E-03 -2.4296917682E-02 - 8.0620094317E-02 1.7148384715E-01 -1.6277950010E-01 - 6.0916523482E-03 -6.0042647686E-02 7.8881661341E-02 - -1.8992591381E-02 -8.2761806566E-02 6.0298958691E-02 - -6.5377916465E-02 -3.3941234357E-02 4.7895797753E-02 + -2.3400037165E-03 5.2540368930E-03 -2.4291105773E-02 + 8.0624543236E-02 1.7150940196E-01 -1.6280689596E-01 + 6.0837820358E-03 -6.0043828238E-02 7.8887863855E-02 + -1.8987501181E-02 -8.2768171792E-02 6.0311135836E-02 + -6.5380820375E-02 -3.3951438821E-02 4.7899002037E-02 Stress (GPa): - -4.0071679948E+01 5.4581442867E+00 -3.2992894107E+00 - 5.4581442867E+00 -4.2632687475E+01 1.8312521744E+00 - -3.2992894107E+00 1.8312521744E+00 -5.3576218994E+01 + -4.0073465000E+01 5.4577145788E+00 -3.2985879933E+00 + 5.4577145788E+00 -4.2632800387E+01 1.8317004389E+00 + -3.2985879933E+00 1.8317004389E+00 -5.3576406714E+01 diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt index 7c24b893..af03d3e0 100644 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt +++ b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.inpt @@ -8,7 +8,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 MESH_SPACING: 0.27 BC: P P P EXCHANGE_CORRELATION: vdWDF1 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout index f44f28cf..0e2a6559 100644 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout +++ b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:57:57 2023 * +* Start time: Tue Sep 5 12:03:26 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 6.92E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,59 +83,61 @@ Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 3 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 37.59 MB -Estimated memory per processor : 801.85 kB +Estimated total memory usage : 44.48 MB +Estimated memory per processor : 948.97 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7487990631E+01 1.615E-01 0.138 -2 -2.7434628160E+01 5.946E-02 0.053 -3 -2.7430090545E+01 4.229E-02 0.053 -4 -2.7431525816E+01 3.883E-02 0.062 -5 -2.7429411758E+01 9.712E-03 0.051 -6 -2.7429377454E+01 4.003E-03 0.052 -7 -2.7429361919E+01 1.718E-03 0.051 -8 -2.7429360944E+01 1.166E-03 0.052 -9 -2.7429359787E+01 4.594E-04 0.051 -10 -2.7429359361E+01 1.448E-04 0.051 -11 -2.7429359520E+01 2.741E-05 0.050 -12 -2.7429359558E+01 1.006E-05 0.157 -13 -2.7429359476E+01 4.053E-06 0.051 -Total number of SCF: 13 +1 -2.7487990681E+01 1.615E-01 0.118 +2 -2.7434628034E+01 5.946E-02 0.052 +3 -2.7430090354E+01 4.229E-02 0.051 +4 -2.7431526081E+01 3.883E-02 0.062 +5 -2.7429411640E+01 9.712E-03 0.053 +6 -2.7429377536E+01 4.003E-03 0.052 +7 -2.7429361952E+01 1.718E-03 0.049 +8 -2.7429360865E+01 1.166E-03 0.051 +9 -2.7429359770E+01 4.593E-04 0.078 +10 -2.7429359582E+01 1.446E-04 0.052 +11 -2.7429359564E+01 2.741E-05 0.053 +12 -2.7429359576E+01 1.017E-05 0.048 +13 -2.7429359580E+01 4.108E-06 0.049 +14 -2.7429359586E+01 2.000E-06 0.047 +15 -2.7429359570E+01 7.554E-07 0.049 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7429359476E+01 (Ha/atom) -Total free energy : -1.3714679738E+02 (Ha) -Band structure energy : -1.0852038445E+01 (Ha) -Exchange correlation energy : -2.8786668077E+01 (Ha) +Free energy per atom : -2.7429359570E+01 (Ha/atom) +Total free energy : -1.3714679785E+02 (Ha) +Band structure energy : -1.0852079565E+01 (Ha) +Exchange correlation energy : -2.8786656242E+01 (Ha) Self and correction energy : -1.8458661271E+02 (Ha) --Entropy*kb*T : -3.7621003474E-11 (Ha) -Fermi level : 2.4741485280E-01 (Ha) -vdWDF energy : 3.0372029296E-01 (Ha) -RMS force : 1.1315371867E-01 (Ha/Bohr) -Maximum force : 2.4979394608E-01 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 4.5621377217E+01 (GPa) -Maximum stress : 5.3748119803E+01 (GPa) -Time for stress calculation : 0.057 (sec) +-Entropy*kb*T : -1.8183481125E-13 (Ha) +Fermi level : 2.9745871057E-01 (Ha) +vdWDF energy : 3.0372049469E-01 (Ha) +RMS force : 1.1316061655E-01 (Ha/Bohr) +Maximum force : 2.4981336839E-01 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 4.5622381167E+01 (GPa) +Maximum stress : 5.3748979032E+01 (GPa) +Time for stress calculation : 0.062 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.230 sec +Total walltime : 1.585 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic index c060013c..74252c8f 100644 --- a/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic +++ b/tests/BaTiO3_vdWDF1/standard/BaTiO3_vdWDF1.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.371467973796123E+02 +Total free energy (Ha): -1.371467978520539E+02 Atomic forces (Ha/Bohr): - -2.0985854717E-03 4.8993611324E-03 -2.3921096259E-02 - 8.1074049771E-02 1.7125589616E-01 -1.6277417480E-01 - 7.8388836177E-03 -5.8780817175E-02 7.7382893847E-02 - -1.9440883757E-02 -8.1185833598E-02 6.2785613200E-02 - -6.7373464160E-02 -3.6188606517E-02 4.6526764011E-02 + -2.0972341498E-03 4.8970263497E-03 -2.3920958013E-02 + 8.1078889429E-02 1.7126807348E-01 -1.6278875797E-01 + 7.8378367020E-03 -5.8786235559E-02 7.7385129166E-02 + -1.9445087698E-02 -8.1188211985E-02 6.2789494580E-02 + -6.7374404283E-02 -3.6190652281E-02 4.6535092242E-02 Stress (GPa): - -4.0341868787E+01 5.4701246822E+00 -3.2924341943E+00 - 5.4701246822E+00 -4.2774143062E+01 1.8638715459E+00 - -3.2924341943E+00 1.8638715459E+00 -5.3748119803E+01 + -4.0343094038E+01 5.4698790345E+00 -3.2922602657E+00 + 5.4698790345E+00 -4.2775070430E+01 1.8639798218E+00 + -3.2922602657E+00 1.8639798218E+00 -5.3748979032E+01 diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt index c6f4b454..7b1d3428 100644 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt +++ b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.inpt @@ -8,7 +8,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 MESH_SPACING: 0.12 BC: P P P EXCHANGE_CORRELATION: vdWDF2 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout index a8c15c21..7090f05d 100644 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout +++ b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:03 2023 * +* Start time: Tue Sep 5 13:59:36 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 1.42E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,60 +83,62 @@ Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 6.44 6.44 6.44 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.68 6.68 6.68 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 6.44 6.44 6.44 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.68 6.68 6.68 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 6.56 6.56 6.56 (x, y, z dir) +Pseudocharge radii of atom type 3 : 6.80 6.80 6.80 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 404.00 MB -Estimated memory per processor : 4.21 MB +Estimated total memory usage : 476.64 MB +Estimated memory per processor : 4.96 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7516097688E+01 1.610E-01 0.630 -2 -2.7486644036E+01 6.617E-02 0.220 -3 -2.7484134661E+01 5.083E-02 0.218 -4 -2.7485084913E+01 4.032E-02 0.219 -5 -2.7482426548E+01 1.784E-02 0.215 -6 -2.7482023819E+01 1.015E-02 0.213 -7 -2.7481872920E+01 4.502E-03 0.215 -8 -2.7481851925E+01 9.763E-04 0.205 -9 -2.7481851772E+01 8.230E-04 0.207 -10 -2.7481851363E+01 3.352E-04 0.203 -11 -2.7481851157E+01 1.807E-04 0.203 -12 -2.7481851092E+01 2.833E-05 0.197 -13 -2.7481851200E+01 1.339E-05 0.201 -14 -2.7481851272E+01 2.780E-06 0.200 -Total number of SCF: 14 +1 -2.7516097318E+01 1.610E-01 0.677 +2 -2.7486643851E+01 6.617E-02 0.238 +3 -2.7484134602E+01 5.083E-02 0.296 +4 -2.7485085030E+01 4.032E-02 0.244 +5 -2.7482426413E+01 1.784E-02 0.234 +6 -2.7482023643E+01 1.015E-02 0.241 +7 -2.7481872827E+01 4.502E-03 0.233 +8 -2.7481851900E+01 9.765E-04 0.230 +9 -2.7481851642E+01 8.228E-04 0.247 +10 -2.7481851317E+01 3.351E-04 0.224 +11 -2.7481851281E+01 1.806E-04 0.252 +12 -2.7481851256E+01 2.835E-05 0.259 +13 -2.7481851268E+01 1.330E-05 0.220 +14 -2.7481851277E+01 3.140E-06 0.214 +15 -2.7481851283E+01 1.529E-06 0.215 +16 -2.7481851271E+01 4.787E-07 0.377 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7481851272E+01 (Ha/atom) -Total free energy : -1.3740925636E+02 (Ha) -Band structure energy : -1.0925124215E+01 (Ha) -Exchange correlation energy : -2.9060122989E+01 (Ha) +Free energy per atom : -2.7481851271E+01 (Ha/atom) +Total free energy : -1.3740925635E+02 (Ha) +Band structure energy : -1.0925138849E+01 (Ha) +Exchange correlation energy : -2.9060120346E+01 (Ha) Self and correction energy : -1.8459034599E+02 (Ha) --Entropy*kb*T : -1.6411989306E-10 (Ha) -Fermi level : 2.9781667505E-01 (Ha) -vdWDF energy : 2.8213283893E-01 (Ha) -RMS force : 1.1114852630E-01 (Ha/Bohr) -Maximum force : 2.4131745549E-01 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : 4.8390882620E+01 (GPa) -Maximum stress : 5.6846836493E+01 (GPa) -Time for stress calculation : 0.099 (sec) +-Entropy*kb*T : -3.9329162938E-12 (Ha) +Fermi level : 2.9465917363E-01 (Ha) +vdWDF energy : 2.8213280732E-01 (Ha) +RMS force : 1.1115139471E-01 (Ha/Bohr) +Maximum force : 2.4132963718E-01 (Ha/Bohr) +Time for force calculation : 0.050 (sec) +Pressure : 4.8391628093E+01 (GPa) +Maximum stress : 5.6847207011E+01 (GPa) +Time for stress calculation : 0.092 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.921 sec +Total walltime : 5.111 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic index ed3712f8..98671f5d 100644 --- a/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic +++ b/tests/BaTiO3_vdWDF2/high_accuracy/BaTiO3_vdWDF2.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.374092563588866E+02 +Total free energy (Ha): -1.374092563532555E+02 Atomic forces (Ha/Bohr): - -1.1321207696E-03 7.3524342554E-03 -2.4987424827E-02 - 7.3938240840E-02 1.6735442055E-01 -1.5735230786E-01 - 5.7684386538E-03 -5.3715235258E-02 8.0652610268E-02 - -1.1993922380E-02 -8.4830551004E-02 6.1942343072E-02 - -6.6580636344E-02 -3.6161068542E-02 3.9744779344E-02 + -1.1317049516E-03 7.3485619989E-03 -2.4983284479E-02 + 7.3939784626E-02 1.6736022418E-01 -1.5736409182E-01 + 5.7692071428E-03 -5.3715871016E-02 8.0653209011E-02 + -1.1995930386E-02 -8.4833928440E-02 6.1946072257E-02 + -6.6581356432E-02 -3.6158986723E-02 3.9748095030E-02 Stress (GPa): - -4.2924530376E+01 5.6218220516E+00 -3.7694456551E+00 - 5.6218220516E+00 -4.5401280989E+01 1.4648441528E+00 - -3.7694456551E+00 1.4648441528E+00 -5.6846836493E+01 + -4.2925537418E+01 5.6217533253E+00 -3.7693634465E+00 + 5.6217533253E+00 -4.5402139851E+01 1.4653094083E+00 + -3.7693634465E+00 1.4653094083E+00 -5.6847207011E+01 diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt index 4cebf3a3..50cc58f0 100644 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt +++ b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.inpt @@ -8,7 +8,7 @@ LATVEC_SCALE: 7.63 7.63 7.63 MESH_SPACING: 0.27 BC: P P P EXCHANGE_CORRELATION: vdWDF2 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 PRINT_FORCES: 1 PRINT_ATOMS: 1 CALC_STRESS: 1 diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout index 49442f2a..0cd5cae6 100644 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout +++ b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:58:00 2023 * +* Start time: Tue Sep 5 12:03:30 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 6.92E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,59 +83,61 @@ Total number of electrons : 40 Atom type 1 (valence electrons) : Ba 10 Pseudopotential : ../psps/56_Ba_10_2.8_2.8_pbe_n_v1.0.psp8 Atomic mass : 137.327 -Pseudocharge radii of atom type 1 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 Atomic mass : 47.867 -Pseudocharge radii of atom type 2 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 2 : 1 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 -Pseudocharge radii of atom type 3 : 7.37 7.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 3 : 7.63 7.63 7.63 (x, y, z dir) Number of atoms of type 3 : 3 -Estimated total memory usage : 37.59 MB -Estimated memory per processor : 801.85 kB +Estimated total memory usage : 44.48 MB +Estimated memory per processor : 948.97 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7545123268E+01 1.644E-01 0.129 -2 -2.7489404275E+01 5.930E-02 0.053 -3 -2.7484361075E+01 4.251E-02 0.056 -4 -2.7485247179E+01 3.894E-02 0.055 -5 -2.7482397752E+01 1.006E-02 0.055 -6 -2.7482265177E+01 5.862E-03 0.052 -7 -2.7482207879E+01 1.753E-03 0.051 -8 -2.7482206318E+01 1.515E-03 0.050 -9 -2.7482203418E+01 2.550E-04 0.050 -10 -2.7482203272E+01 1.491E-04 0.051 -11 -2.7482203249E+01 2.726E-05 0.051 -12 -2.7482203165E+01 1.506E-05 0.049 -13 -2.7482203472E+01 3.954E-06 0.050 -Total number of SCF: 13 +1 -2.7545123318E+01 1.644E-01 0.116 +2 -2.7489404167E+01 5.930E-02 0.049 +3 -2.7484360884E+01 4.251E-02 0.053 +4 -2.7485247437E+01 3.894E-02 0.052 +5 -2.7482397633E+01 1.006E-02 0.051 +6 -2.7482265287E+01 5.863E-03 0.050 +7 -2.7482207956E+01 1.753E-03 0.051 +8 -2.7482206215E+01 1.515E-03 0.050 +9 -2.7482203417E+01 2.549E-04 0.051 +10 -2.7482203436E+01 1.489E-04 0.049 +11 -2.7482203422E+01 2.730E-05 0.047 +12 -2.7482203435E+01 1.516E-05 0.046 +13 -2.7482203431E+01 4.066E-06 0.048 +14 -2.7482203434E+01 1.252E-06 0.044 +15 -2.7482203423E+01 5.443E-07 0.044 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7482203472E+01 (Ha/atom) -Total free energy : -1.3741101736E+02 (Ha) -Band structure energy : -1.0924643821E+01 (Ha) -Exchange correlation energy : -2.9059476328E+01 (Ha) +Free energy per atom : -2.7482203423E+01 (Ha/atom) +Total free energy : -1.3741101711E+02 (Ha) +Band structure energy : -1.0924679587E+01 (Ha) +Exchange correlation energy : -2.9059464113E+01 (Ha) Self and correction energy : -1.8458661271E+02 (Ha) --Entropy*kb*T : -3.7620897132E-11 (Ha) -Fermi level : 2.4514873018E-01 (Ha) -vdWDF energy : 2.8203492096E-01 (Ha) -RMS force : 1.1102131985E-01 (Ha/Bohr) -Maximum force : 2.4072636674E-01 (Ha/Bohr) -Time for force calculation : 0.029 (sec) -Pressure : 4.8939226777E+01 (GPa) -Maximum stress : 5.7368454412E+01 (GPa) -Time for stress calculation : 0.057 (sec) +-Entropy*kb*T : -1.8181111085E-13 (Ha) +Fermi level : 2.9234089684E-01 (Ha) +vdWDF energy : 2.8203486663E-01 (Ha) +RMS force : 1.1102547991E-01 (Ha/Bohr) +Maximum force : 2.4073934555E-01 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 4.8940536986E+01 (GPa) +Maximum stress : 5.7369573859E+01 (GPa) +Time for stress calculation : 0.059 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.119 sec +Total walltime : 1.047 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic index 7d37128e..dff89feb 100644 --- a/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic +++ b/tests/BaTiO3_vdWDF2/standard/BaTiO3_vdWDF2.refstatic @@ -9,14 +9,14 @@ Fractional coordinates of O: 0.5311585887 0.9423479712 0.5054895152 0.9293054969 0.4556304936 0.4885723786 0.4720456043 0.4781589886 0.0261939929 -Total free energy (Ha): -1.374110173600266E+02 +Total free energy (Ha): -1.374110171148003E+02 Atomic forces (Ha/Bohr): - -6.4945882991E-04 6.6145716105E-03 -2.4452566243E-02 - 7.4993821962E-02 1.6662117121E-01 -1.5672426621E-01 - 9.3722071456E-03 -5.1051701530E-02 7.7309133460E-02 - -1.2705377274E-02 -8.1177056370E-02 6.6982278816E-02 - -7.1011193004E-02 -4.1006984917E-02 3.6885420173E-02 + -6.4842079306E-04 6.6106056416E-03 -2.4451108315E-02 + 7.4993574079E-02 1.6663022369E-01 -1.5673469589E-01 + 9.3739582923E-03 -5.1053546023E-02 7.7311962100E-02 + -1.2706299493E-02 -8.1179238763E-02 6.6985393314E-02 + -7.1012812085E-02 -4.1008044542E-02 3.6888448794E-02 Stress (GPa): - -4.3590279867E+01 5.6527266917E+00 -3.7514725192E+00 - 5.6527266917E+00 -4.5858946052E+01 1.5361618104E+00 - -3.7514725192E+00 1.5361618104E+00 -5.7368454412E+01 + -4.3591890949E+01 5.6525167130E+00 -3.7514838037E+00 + 5.6525167130E+00 -4.5860146151E+01 1.5361756561E+00 + -3.7514838037E+00 1.5361756561E+00 -5.7369573859E+01 diff --git a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout index 2b6e8b45..d28cc3ac 100644 --- a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout +++ b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:30:26 2023 * +* Start time: Tue Sep 5 13:59:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -72,6 +73,7 @@ Lattice vectors (Bohr): 0.000000000000000 3.370070919135085 3.370070919135085 3.370070919135085 0.000000000000000 3.370070919135085 Volume: 7.6550338631E+01 (Bohr^3) +Density: 3.1379612984E-01 (amu/Bohr^3), 3.5163595985E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -93,107 +95,108 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : C 4 Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 Pseudocharge radii of atom type 1 : 7.74 7.74 7.74 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 344.00 MB -Estimated memory per processor : 3.58 MB +Estimated total memory usage : 315.36 MB +Estimated memory per processor : 3.28 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.4580976074E+00 3.467E-01 0.935 -2 -5.5416415339E+00 2.263E-01 0.414 -3 -5.5414981114E+00 1.639E-01 0.413 -4 -5.5325872371E+00 7.917E-02 0.386 -5 -5.5313760097E+00 3.598E-02 0.374 -6 -5.5313426373E+00 1.444E-02 0.397 -7 -5.5314408227E+00 3.787E-03 0.356 -8 -5.5314511331E+00 2.777E-03 0.381 -9 -5.5314525960E+00 5.819E-04 0.339 +1 -5.4580976074E+00 3.467E-01 0.825 +2 -5.5416415339E+00 2.263E-01 0.327 +3 -5.5414981114E+00 1.639E-01 0.328 +4 -5.5325872371E+00 7.917E-02 0.325 +5 -5.5313760097E+00 3.598E-02 0.319 +6 -5.5313426373E+00 1.444E-02 0.313 +7 -5.5314408227E+00 3.787E-03 0.307 +8 -5.5314511331E+00 2.777E-03 0.302 +9 -5.5314525960E+00 5.819E-04 0.287 Total number of SCF: 9 -No.1 Exx outer loop. ACE timing: 0.240 (sec) -1 -5.4735395033E+00 1.769E-03 0.409 -2 -5.4742836698E+00 2.029E-02 0.342 -3 -5.4743379051E+00 1.714E-02 0.354 -4 -5.4743395515E+00 1.808E-02 0.357 -5 -5.4743541307E+00 1.882E-02 0.347 -6 -5.4743648624E+00 1.950E-02 0.345 -7 -5.4743454217E+00 1.847E-02 0.345 -8 -5.4743546468E+00 1.907E-02 0.358 -9 -5.4744328253E+00 2.397E-02 0.407 -10 -5.4744748699E+00 2.903E-02 0.385 -11 -5.4741943747E+00 5.212E-03 0.363 -12 -5.4741901017E+00 2.669E-03 0.358 -13 -5.4741890116E+00 4.187E-04 0.347 -14 -5.4741891063E+00 3.119E-04 0.382 -15 -5.4741891134E+00 1.033E-04 0.328 -16 -5.4741891138E+00 1.558E-05 0.309 -17 -5.4741891104E+00 5.138E-06 0.305 -18 -5.4741891056E+00 5.615E-06 0.309 -19 -5.4741890889E+00 1.221E-06 0.293 -20 -5.4741891106E+00 9.718E-07 0.293 +No.1 Exx outer loop. ACE timing: 0.288 (sec) +1 -5.4735395033E+00 1.769E-03 0.373 +2 -5.4742836698E+00 2.029E-02 0.298 +3 -5.4743379051E+00 1.714E-02 0.318 +4 -5.4743395515E+00 1.808E-02 0.326 +5 -5.4743541307E+00 1.882E-02 0.308 +6 -5.4743648624E+00 1.950E-02 0.332 +7 -5.4743454217E+00 1.847E-02 0.297 +8 -5.4743546467E+00 1.907E-02 0.306 +9 -5.4744328252E+00 2.397E-02 0.320 +10 -5.4744748699E+00 2.903E-02 0.328 +11 -5.4741943747E+00 5.212E-03 0.361 +12 -5.4741901017E+00 2.669E-03 0.310 +13 -5.4741890116E+00 4.187E-04 0.297 +14 -5.4741891063E+00 3.119E-04 0.321 +15 -5.4741891134E+00 1.033E-04 0.299 +16 -5.4741891138E+00 1.558E-05 0.274 +17 -5.4741891104E+00 5.138E-06 0.258 +18 -5.4741891056E+00 5.615E-06 0.280 +19 -5.4741890889E+00 1.221E-06 0.251 +20 -5.4741891106E+00 9.718E-07 0.251 Total number of SCF: 20 -Exx outer loop error: 1.7054567168e-04 +Exx outer loop error: 1.7054567170e-04 -No.2 Exx outer loop. ACE timing: 0.075 (sec) -1 -5.4742492915E+00 2.763E-04 0.367 -2 -5.4742537797E+00 1.528E-03 0.349 -3 -5.4742534021E+00 5.539E-04 0.325 -4 -5.4742534569E+00 7.415E-04 0.344 -5 -5.4742532786E+00 3.209E-04 0.346 -6 -5.4742532390E+00 6.272E-05 0.353 -7 -5.4742532475E+00 1.294E-05 0.317 -8 -5.4742532418E+00 2.937E-05 0.316 -9 -5.4742532131E+00 3.189E-06 0.340 -10 -5.4742532383E+00 5.168E-06 0.301 -11 -5.4742532206E+00 1.032E-06 0.311 -12 -5.4742532409E+00 8.040E-07 0.283 +No.2 Exx outer loop. ACE timing: 0.031 (sec) +1 -5.4742492915E+00 2.763E-04 0.312 +2 -5.4742537797E+00 1.528E-03 0.298 +3 -5.4742534021E+00 5.539E-04 0.283 +4 -5.4742534569E+00 7.415E-04 0.298 +5 -5.4742532786E+00 3.209E-04 0.293 +6 -5.4742532390E+00 6.273E-05 0.277 +7 -5.4742532475E+00 1.294E-05 0.276 +8 -5.4742532418E+00 2.937E-05 0.268 +9 -5.4742532131E+00 3.189E-06 0.261 +10 -5.4742532383E+00 5.168E-06 0.262 +11 -5.4742532206E+00 1.032E-06 0.246 +12 -5.4742532408E+00 8.040E-07 0.243 Total number of SCF: 12 -Exx outer loop error: 1.0909878006e-05 +Exx outer loop error: 1.0909877908e-05 No.3 Exx outer loop. ACE timing: 0.016 (sec) -1 -5.4742537368E+00 1.002E-04 0.355 -2 -5.4742537730E+00 1.312E-04 0.344 -3 -5.4742537881E+00 1.582E-04 0.335 -4 -5.4742537589E+00 2.123E-05 0.314 -5 -5.4742537864E+00 1.202E-05 0.306 -6 -5.4742537593E+00 4.891E-06 0.302 -7 -5.4742537867E+00 7.040E-06 0.296 -8 -5.4742537656E+00 2.309E-06 0.294 -9 -5.4742537690E+00 8.480E-07 0.312 +1 -5.4742537368E+00 1.002E-04 0.303 +2 -5.4742537730E+00 1.312E-04 0.301 +3 -5.4742537881E+00 1.582E-04 0.291 +4 -5.4742537589E+00 2.123E-05 0.275 +5 -5.4742537864E+00 1.202E-05 0.262 +6 -5.4742537593E+00 4.889E-06 0.257 +7 -5.4742537867E+00 7.039E-06 0.262 +8 -5.4742537656E+00 2.309E-06 0.249 +9 -5.4742537689E+00 8.478E-07 0.286 Total number of SCF: 9 -Exx outer loop error: 9.1870853391e-07 +Exx outer loop error: 9.1870992991e-07 No.4 Exx outer loop. ACE timing: 0.016 (sec) -1 -5.4742537832E+00 3.339E-05 0.343 -2 -5.4742537802E+00 2.144E-05 0.317 -3 -5.4742537899E+00 3.047E-06 0.289 -4 -5.4742537880E+00 2.894E-06 0.290 -5 -5.4742537905E+00 3.267E-06 0.299 -6 -5.4742537781E+00 4.794E-07 0.319 +1 -5.4742537832E+00 3.339E-05 0.346 +2 -5.4742537802E+00 2.144E-05 0.273 +3 -5.4742537898E+00 3.048E-06 0.246 +4 -5.4742537880E+00 2.894E-06 0.283 +5 -5.4742537905E+00 3.267E-06 0.276 +6 -5.4742537781E+00 4.795E-07 0.324 Total number of SCF: 6 -Exx outer loop error: 7.2628522585e-08 +Exx outer loop error: 7.2627006409e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.4742539234E+00 (Ha/atom) +Free energy per atom : -5.4742539233E+00 (Ha/atom) Total free energy : -1.0948507847E+01 (Ha) -Band structure energy : 1.1206574532E+00 (Ha) -Exchange correlation energy : -4.4338379568E+00 (Ha) +Band structure energy : 1.1206574531E+00 (Ha) +Exchange correlation energy : -4.4338379569E+00 (Ha) Self and correction energy : -2.0700051591E+01 (Ha) --Entropy*kb*T : -6.9082638907E-12 (Ha) -Fermi level : 4.5016575870E-01 (Ha) -RMS force : 5.8548856537E-01 (Ha/Bohr) -Maximum force : 5.8548856537E-01 (Ha/Bohr) -Time for force calculation : 0.159 (sec) -Pressure : 2.6746616893E+02 (GPa) -Maximum stress : 3.1989162831E+02 (GPa) -Time for stress calculation : 0.427 (sec) +-Entropy*kb*T : -4.6464330235E-12 (Ha) +Fermi level : 4.5057972966E-01 (Ha) +RMS force : 5.8548856542E-01 (Ha/Bohr) +Maximum force : 5.8548856542E-01 (Ha/Bohr) +Time for force calculation : 0.136 (sec) +Pressure : 2.6746616903E+02 (GPa) +Maximum stress : 3.1989162826E+02 (GPa) +Time for stress calculation : 0.336 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 22.747 sec +Total walltime : 19.201 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic index c7d75e5b..3794e184 100644 --- a/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic +++ b/tests/C_HSE_aux/high_accuracy/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.094850784671024E+01 +Total free energy (Ha): -1.094850784668603E+01 Atomic forces (Ha/Bohr): - -3.3803209794E-01 -3.3803169881E-01 -3.3803214573E-01 - 3.3803209794E-01 3.3803169881E-01 3.3803214573E-01 + -3.3803209797E-01 -3.3803169879E-01 -3.3803214580E-01 + 3.3803209797E-01 3.3803169879E-01 3.3803214580E-01 Stress (GPa): - -2.6746627345E+02 -3.1989154561E+02 -3.1989155067E+02 - -3.1989154561E+02 -2.6746584563E+02 -3.1989162831E+02 - -3.1989155067E+02 -3.1989162831E+02 -2.6746638772E+02 + -2.6746627355E+02 -3.1989154557E+02 -3.1989155061E+02 + -3.1989154557E+02 -2.6746584573E+02 -3.1989162826E+02 + -3.1989155061E+02 -3.1989162826E+02 -2.6746638783E+02 diff --git a/tests/C_HSE_aux/standard/C_HSE_aux.refout b/tests/C_HSE_aux/standard/C_HSE_aux.refout index 224aed8f..066fca8f 100644 --- a/tests/C_HSE_aux/standard/C_HSE_aux.refout +++ b/tests/C_HSE_aux/standard/C_HSE_aux.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:32:12 2023 * +* Start time: Tue Sep 5 12:03:35 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -72,6 +73,7 @@ Lattice vectors (Bohr): 0.000000000000000 3.370070919135085 3.370070919135085 3.370070919135085 0.000000000000000 3.370070919135085 Volume: 7.6550338631E+01 (Bohr^3) +Density: 3.1379612984E-01 (amu/Bohr^3), 3.5163595985E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -93,78 +95,79 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : C 4 Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 Pseudocharge radii of atom type 1 : 7.84 7.84 7.84 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 145.13 MB -Estimated memory per processor : 3.02 MB +Estimated total memory usage : 133.05 MB +Estimated memory per processor : 2.77 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.5841268269E+00 3.084E-01 0.690 -2 -5.5572318288E+00 2.220E-01 0.269 -3 -5.5309941997E+00 5.331E-02 0.248 -4 -5.5310561227E+00 2.968E-02 0.247 -5 -5.5313110248E+00 1.407E-02 0.245 -6 -5.5314336760E+00 4.759E-03 0.243 -7 -5.5314476267E+00 2.234E-03 0.244 -8 -5.5314515452E+00 3.156E-04 0.231 +1 -5.5841268269E+00 3.084E-01 0.580 +2 -5.5572318288E+00 2.220E-01 0.250 +3 -5.5309941997E+00 5.331E-02 1.923 +4 -5.5310561227E+00 2.968E-02 0.262 +5 -5.5313110248E+00 1.407E-02 0.208 +6 -5.5314336760E+00 4.759E-03 0.235 +7 -5.5314476267E+00 2.234E-03 0.210 +8 -5.5314515452E+00 3.156E-04 0.193 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.110 (sec) -1 -5.4720546793E+00 2.593E-03 0.270 -2 -5.4727411064E+00 1.832E-02 0.239 -3 -5.4727804829E+00 1.823E-02 0.237 -4 -5.4727559692E+00 1.698E-02 0.249 -5 -5.4727917512E+00 1.908E-02 0.252 -6 -5.4727566297E+00 1.711E-02 0.238 -7 -5.4727766395E+00 1.831E-02 0.245 -8 -5.4727026026E+00 1.325E-02 0.257 -9 -5.4726204996E+00 1.658E-03 0.239 -10 -5.4726205167E+00 1.513E-03 0.241 -11 -5.4726198093E+00 2.860E-04 0.237 -12 -5.4726197811E+00 3.841E-05 0.228 -13 -5.4726198058E+00 5.959E-05 0.227 -14 -5.4726197785E+00 6.982E-06 0.216 -15 -5.4726197801E+00 1.494E-06 0.211 -16 -5.4726197932E+00 7.331E-07 0.210 +No.1 Exx outer loop. ACE timing: 0.084 (sec) +1 -5.4720546793E+00 2.593E-03 0.229 +2 -5.4727411065E+00 1.832E-02 0.203 +3 -5.4727804829E+00 1.823E-02 0.201 +4 -5.4727559692E+00 1.698E-02 0.206 +5 -5.4727917512E+00 1.908E-02 0.206 +6 -5.4727566297E+00 1.711E-02 0.212 +7 -5.4727766395E+00 1.831E-02 0.207 +8 -5.4727026026E+00 1.325E-02 0.223 +9 -5.4726204996E+00 1.658E-03 0.201 +10 -5.4726205167E+00 1.513E-03 0.203 +11 -5.4726198093E+00 2.860E-04 0.227 +12 -5.4726197811E+00 3.841E-05 0.194 +13 -5.4726198058E+00 5.959E-05 0.207 +14 -5.4726197785E+00 6.982E-06 0.182 +15 -5.4726197801E+00 1.494E-06 0.177 +16 -5.4726197932E+00 7.331E-07 0.178 Total number of SCF: 16 Exx outer loop error: 1.7206094511e-04 -No.2 Exx outer loop. ACE timing: 0.012 (sec) -1 -5.4726803781E+00 2.634E-04 0.257 -2 -5.4726846045E+00 1.397E-03 0.239 -3 -5.4726840353E+00 5.160E-04 0.230 -4 -5.4726841718E+00 8.180E-04 0.238 -5 -5.4726839140E+00 1.380E-04 0.224 -6 -5.4726839188E+00 6.167E-05 0.225 -7 -5.4726839123E+00 1.321E-05 0.233 -8 -5.4726839190E+00 6.875E-06 0.209 -9 -5.4726838958E+00 7.692E-06 0.218 -10 -5.4726839205E+00 1.917E-06 0.207 -11 -5.4726838988E+00 3.631E-07 0.201 +No.2 Exx outer loop. ACE timing: 0.015 (sec) +1 -5.4726803781E+00 2.634E-04 0.228 +2 -5.4726846045E+00 1.397E-03 0.212 +3 -5.4726840353E+00 5.160E-04 0.195 +4 -5.4726841718E+00 8.180E-04 0.202 +5 -5.4726839140E+00 1.380E-04 0.190 +6 -5.4726839188E+00 6.167E-05 0.190 +7 -5.4726839123E+00 1.321E-05 0.187 +8 -5.4726839190E+00 6.875E-06 0.178 +9 -5.4726838958E+00 7.692E-06 0.186 +10 -5.4726839205E+00 1.917E-06 0.173 +11 -5.4726838988E+00 3.631E-07 0.170 Total number of SCF: 11 -Exx outer loop error: 1.1028332557e-05 +Exx outer loop error: 1.1028332523e-05 No.3 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4726844193E+00 9.134E-05 0.274 -2 -5.4726844428E+00 1.207E-04 0.237 -3 -5.4726844547E+00 1.507E-04 0.228 -4 -5.4726844291E+00 2.709E-05 0.224 -5 -5.4726844535E+00 3.019E-06 0.211 -6 -5.4726844359E+00 3.134E-06 0.207 -7 -5.4726844535E+00 7.533E-07 0.197 +1 -5.4726844193E+00 9.134E-05 0.219 +2 -5.4726844428E+00 1.207E-04 0.200 +3 -5.4726844547E+00 1.507E-04 0.193 +4 -5.4726844291E+00 2.709E-05 0.189 +5 -5.4726844535E+00 3.018E-06 0.192 +6 -5.4726844359E+00 3.134E-06 0.176 +7 -5.4726844535E+00 7.533E-07 0.166 Total number of SCF: 7 -Exx outer loop error: 9.2671112822e-07 +Exx outer loop error: 9.2671126006e-07 No.4 Exx outer loop. ACE timing: 0.006 (sec) -1 -5.4726844594E+00 3.008E-05 0.284 -2 -5.4726844480E+00 1.960E-05 0.225 -3 -5.4726844573E+00 6.341E-06 0.205 -4 -5.4726844469E+00 3.728E-06 0.207 -5 -5.4726844432E+00 7.935E-07 0.202 +1 -5.4726844594E+00 3.008E-05 0.217 +2 -5.4726844480E+00 1.960E-05 0.194 +3 -5.4726844573E+00 6.341E-06 0.173 +4 -5.4726844469E+00 3.728E-06 0.175 +5 -5.4726844432E+00 7.935E-07 0.171 Total number of SCF: 5 -Exx outer loop error: 6.8600818026e-08 +Exx outer loop error: 6.8600819025e-08 ==================================================================== Energy and force calculation ==================================================================== @@ -173,18 +176,18 @@ Total free energy : -1.0945369161E+01 (Ha) Band structure energy : 1.1269315763E+00 (Ha) Exchange correlation energy : -4.4307005315E+00 (Ha) Self and correction energy : -2.0700051892E+01 (Ha) --Entropy*kb*T : -7.1338393985E-12 (Ha) -Fermi level : 4.5091516127E-01 (Ha) -RMS force : 5.8548921850E-01 (Ha/Bohr) -Maximum force : 5.8548921850E-01 (Ha/Bohr) -Time for force calculation : 0.150 (sec) -Pressure : 2.6806985455E+02 (GPa) +-Entropy*kb*T : -7.3504617541E-12 (Ha) +Fermi level : 4.5088392385E-01 (Ha) +RMS force : 5.8548921849E-01 (Ha/Bohr) +Maximum force : 5.8548921849E-01 (Ha/Bohr) +Time for force calculation : 0.129 (sec) +Pressure : 2.6806985454E+02 (GPa) Maximum stress : 3.1989142978E+02 (GPa) -Time for stress calculation : 0.393 (sec) +Time for stress calculation : 0.288 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.618 sec +Total walltime : 13.755 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/C_HSE_aux/standard/C_HSE_aux.refstatic b/tests/C_HSE_aux/standard/C_HSE_aux.refstatic index e8afe7b4..f04e8b94 100644 --- a/tests/C_HSE_aux/standard/C_HSE_aux.refstatic +++ b/tests/C_HSE_aux/standard/C_HSE_aux.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of C: 0.0000000000 0.0000000000 0.0000000000 0.3000000000 0.3000000000 0.3000000000 -Total free energy (Ha): -1.094536916088233E+01 +Total free energy (Ha): -1.094536916089264E+01 Atomic forces (Ha/Bohr): - -3.3803236644E-01 -3.3803234771E-01 -3.3803235958E-01 - 3.3803236644E-01 3.3803234771E-01 3.3803235958E-01 + -3.3803236644E-01 -3.3803234770E-01 -3.3803235958E-01 + 3.3803236644E-01 3.3803234770E-01 3.3803235958E-01 Stress (GPa): - -2.6806982367E+02 -3.1989137999E+02 -3.1989137455E+02 - -3.1989137999E+02 -2.6806990324E+02 -3.1989142978E+02 - -3.1989137455E+02 -3.1989142978E+02 -2.6806983673E+02 + -2.6806982366E+02 -3.1989137999E+02 -3.1989137454E+02 + -3.1989137999E+02 -2.6806990323E+02 -3.1989142978E+02 + -3.1989137454E+02 -3.1989142978E+02 -2.6806983673E+02 diff --git a/tests/CuSi7/high_accuracy/CuSi7.refout b/tests/CuSi7/high_accuracy/CuSi7.refout index 7d4f5204..02b7fca4 100644 --- a/tests/CuSi7/high_accuracy/CuSi7.refout +++ b/tests/CuSi7/high_accuracy/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:45:07 2023 * +* Start time: Tue Sep 5 13:25:11 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.4086113196E-01 (amu/Bohr^3), 2.6990592705E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,37 +82,39 @@ Total number of atoms : 8 Total number of electrons : 47 Atom type 1 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 1 : 6.94 6.94 6.94 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 6.94 6.94 6.94 (x, y, z dir) Number of atoms of type 2 : 7 -Estimated total memory usage : 527.76 MB -Estimated memory per processor : 5.50 MB +Estimated total memory usage : 622.84 MB +Estimated memory per processor : 6.49 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6482524268E+01 5.281E-01 1.002 -2 -2.6524664457E+01 1.645E-01 0.285 -3 -2.6465267247E+01 1.132E-01 0.366 -4 -2.6419915730E+01 3.844E-02 0.276 -5 -2.6417393942E+01 2.729E-02 0.301 -6 -2.6416138722E+01 2.338E-02 0.279 -7 -2.6415880085E+01 1.567E-02 0.273 -8 -2.6415561914E+01 3.303E-03 0.274 -9 -2.6415558728E+01 2.308E-03 0.268 -10 -2.6415571147E+01 1.827E-03 0.269 -11 -2.6415569560E+01 6.779E-04 0.262 -12 -2.6415570550E+01 2.564E-04 0.275 -13 -2.6415570721E+01 7.874E-05 0.264 -14 -2.6415570797E+01 3.791E-05 0.260 -15 -2.6415570810E+01 1.575E-05 0.251 -16 -2.6415570809E+01 6.719E-06 0.250 -17 -2.6415570814E+01 2.711E-06 0.255 -18 -2.6415570819E+01 1.468E-06 0.244 -19 -2.6415570814E+01 5.525E-07 0.255 +1 -2.6482524268E+01 5.281E-01 0.845 +2 -2.6524664457E+01 1.645E-01 0.243 +3 -2.6465267247E+01 1.132E-01 0.267 +4 -2.6419915730E+01 3.844E-02 0.225 +5 -2.6417393942E+01 2.729E-02 0.237 +6 -2.6416138722E+01 2.338E-02 0.227 +7 -2.6415880085E+01 1.567E-02 0.231 +8 -2.6415561914E+01 3.303E-03 0.228 +9 -2.6415558728E+01 2.308E-03 0.227 +10 -2.6415571147E+01 1.827E-03 0.222 +11 -2.6415569560E+01 6.779E-04 0.221 +12 -2.6415570550E+01 2.564E-04 0.219 +13 -2.6415570721E+01 7.874E-05 0.217 +14 -2.6415570797E+01 3.791E-05 0.211 +15 -2.6415570810E+01 1.575E-05 0.211 +16 -2.6415570809E+01 6.719E-06 0.206 +17 -2.6415570814E+01 2.711E-06 0.207 +18 -2.6415570819E+01 1.468E-06 0.202 +19 -2.6415570814E+01 5.525E-07 0.197 Total number of SCF: 19 ==================================================================== Energy and force calculation @@ -124,14 +128,14 @@ Self and correction energy : -2.3685597993E+02 (Ha) Fermi level : 1.5124086094E-01 (Ha) RMS force : 2.7729649060E-01 (Ha/Bohr) Maximum force : 6.1351788638E-01 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : 2.9254122246E+01 (GPa) -Maximum stress : 4.6061086475E+01 (GPa) -Time for stress calculation : 0.077 (sec) +Time for force calculation : 0.050 (sec) +Pressure : 2.9254122245E+01 (GPa) +Maximum stress : 4.6061086474E+01 (GPa) +Time for stress calculation : 0.073 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.734 sec +Total walltime : 5.371 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/high_accuracy/CuSi7.refstatic b/tests/CuSi7/high_accuracy/CuSi7.refstatic index 148a8a75..879bb301 100644 --- a/tests/CuSi7/high_accuracy/CuSi7.refstatic +++ b/tests/CuSi7/high_accuracy/CuSi7.refstatic @@ -11,17 +11,17 @@ Fractional coordinates of Si: 0.6793909734 0.3154918611 0.8311052840 0.4456586746 0.4181411299 0.9676841197 0.7232503333 0.7795258389 0.2833112542 -Total free energy (Ha): -2.113245665086468E+02 +Total free energy (Ha): -2.113245665086465E+02 Atomic forces (Ha/Bohr): - -4.8352427990E-03 3.1502426740E-02 1.2048178709E-02 - -4.9335492384E-02 -4.8351480367E-02 5.7343677870E-02 - 5.4094819974E-02 -3.5395282899E-02 4.3762702428E-02 + -4.8352427940E-03 3.1502426733E-02 1.2048178706E-02 + -4.9335492385E-02 -4.8351480367E-02 5.7343677871E-02 + 5.4094819971E-02 -3.5395282894E-02 4.3762702428E-02 -2.7519436328E-01 -2.2882383768E-01 1.4188598249E-01 - 2.7311075645E-01 2.3499544336E-01 -1.7174591610E-01 + 2.7311075646E-01 2.3499544336E-01 -1.7174591610E-01 4.7781397705E-01 -2.3702407013E-01 -3.0317913917E-01 - -4.4599754766E-01 2.4714631162E-01 2.4517518553E-01 - -2.9656907358E-02 3.5950489350E-02 -2.5290671746E-02 + -4.4599754765E-01 2.4714631162E-01 2.4517518553E-01 + -2.9656907364E-02 3.5950489348E-02 -2.5290671752E-02 Stress (GPa): - -4.6061086475E+01 5.5040249141E+00 3.6690795766E+01 - 5.5040249141E+00 -1.8887950591E+01 5.5893879976E+00 - 3.6690795766E+01 5.5893879976E+00 -2.2813329673E+01 + -4.6061086474E+01 5.5040249147E+00 3.6690795766E+01 + 5.5040249147E+00 -1.8887950590E+01 5.5893879981E+00 + 3.6690795766E+01 5.5893879981E+00 -2.2813329672E+01 diff --git a/tests/CuSi7/standard/CuSi7.refout b/tests/CuSi7/standard/CuSi7.refout index 20317bcf..4fc9dce8 100644 --- a/tests/CuSi7/standard/CuSi7.refout +++ b/tests/CuSi7/standard/CuSi7.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:03 2023 * +* Start time: Tue Sep 5 11:52:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.4086113196E-01 (amu/Bohr^3), 2.6990592705E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,43 +82,45 @@ Total number of atoms : 8 Total number of electrons : 47 Atom type 1 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 1 : 7.49 7.49 7.49 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 2 : 7.21 7.21 7.21 (x, y, z dir) Number of atoms of type 2 : 7 -Estimated total memory usage : 80.38 MB -Estimated memory per processor : 1.67 MB +Estimated total memory usage : 94.98 MB +Estimated memory per processor : 1.98 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6499366584E+01 5.647E-01 0.183 -2 -2.6546249700E+01 1.730E-01 0.047 -3 -2.6474586036E+01 1.189E-01 0.049 -4 -2.6422558873E+01 4.264E-02 0.050 -5 -2.6419417910E+01 3.130E-02 0.049 -6 -2.6417427867E+01 2.633E-02 0.043 -7 -2.6417536232E+01 2.679E-02 0.045 -8 -2.6418042347E+01 3.401E-02 0.049 -9 -2.6416685627E+01 4.747E-03 0.045 -10 -2.6416737010E+01 6.051E-03 0.046 -11 -2.6416709736E+01 5.467E-03 0.045 -12 -2.6416689820E+01 4.895E-03 0.045 -13 -2.6416695334E+01 5.030E-03 0.045 -14 -2.6416698907E+01 5.138E-03 0.045 -15 -2.6416617917E+01 2.207E-03 0.045 -16 -2.6416615766E+01 7.194E-04 0.045 -17 -2.6416623107E+01 4.055E-04 0.046 -18 -2.6416624712E+01 1.271E-04 0.043 -19 -2.6416624931E+01 5.878E-05 0.047 -20 -2.6416624959E+01 2.952E-05 0.043 -21 -2.6416624975E+01 1.227E-05 0.042 -22 -2.6416624972E+01 7.288E-06 0.042 -23 -2.6416624971E+01 3.673E-06 0.042 -24 -2.6416624970E+01 1.256E-06 0.041 -25 -2.6416624971E+01 5.671E-07 0.040 +1 -2.6499366584E+01 5.647E-01 0.174 +2 -2.6546249700E+01 1.730E-01 0.043 +3 -2.6474586036E+01 1.189E-01 0.045 +4 -2.6422558873E+01 4.264E-02 0.042 +5 -2.6419417910E+01 3.130E-02 0.050 +6 -2.6417427867E+01 2.633E-02 0.039 +7 -2.6417536232E+01 2.679E-02 0.040 +8 -2.6418042347E+01 3.401E-02 0.041 +9 -2.6416685627E+01 4.747E-03 0.041 +10 -2.6416737010E+01 6.051E-03 0.041 +11 -2.6416709736E+01 5.467E-03 0.041 +12 -2.6416689820E+01 4.895E-03 0.042 +13 -2.6416695334E+01 5.030E-03 0.040 +14 -2.6416698907E+01 5.138E-03 0.041 +15 -2.6416617917E+01 2.207E-03 0.041 +16 -2.6416615766E+01 7.194E-04 0.040 +17 -2.6416623107E+01 4.055E-04 0.040 +18 -2.6416624712E+01 1.271E-04 0.039 +19 -2.6416624931E+01 5.878E-05 0.039 +20 -2.6416624959E+01 2.952E-05 0.039 +21 -2.6416624975E+01 1.227E-05 0.038 +22 -2.6416624972E+01 7.288E-06 0.038 +23 -2.6416624971E+01 3.673E-06 0.039 +24 -2.6416624970E+01 1.256E-06 0.037 +25 -2.6416624971E+01 5.671E-07 0.036 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -130,14 +134,14 @@ Self and correction energy : -2.3685864142E+02 (Ha) Fermi level : 1.5124013672E-01 (Ha) RMS force : 2.7740925375E-01 (Ha/Bohr) Maximum force : 6.1353474761E-01 (Ha/Bohr) -Time for force calculation : 0.028 (sec) +Time for force calculation : 0.037 (sec) Pressure : 2.8241678266E+01 (GPa) Maximum stress : 4.5041394871E+01 (GPa) -Time for stress calculation : 0.053 (sec) +Time for stress calculation : 0.049 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.951 sec +Total walltime : 1.353 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/CuSi7/standard/CuSi7.refstatic b/tests/CuSi7/standard/CuSi7.refstatic index 7c5bf33e..6f520589 100644 --- a/tests/CuSi7/standard/CuSi7.refstatic +++ b/tests/CuSi7/standard/CuSi7.refstatic @@ -11,17 +11,17 @@ Fractional coordinates of Si: 0.6793909734 0.3154918611 0.8311052840 0.4456586746 0.4181411299 0.9676841197 0.7232503333 0.7795258389 0.2833112542 -Total free energy (Ha): -2.113329997688371E+02 +Total free energy (Ha): -2.113329997688370E+02 Atomic forces (Ha/Bohr): - -4.5894954523E-03 3.2377328629E-02 1.2270190347E-02 - -4.9351449032E-02 -4.8470133223E-02 5.7278499957E-02 - 5.4072820759E-02 -3.5512555402E-02 4.3729966085E-02 + -4.5894954502E-03 3.2377328631E-02 1.2270190348E-02 + -4.9351449033E-02 -4.8470133223E-02 5.7278499958E-02 + 5.4072820760E-02 -3.5512555402E-02 4.3729966086E-02 -2.7523574663E-01 -2.2896274823E-01 1.4184853349E-01 - 2.7310194322E-01 2.3488810929E-01 -1.7177067410E-01 + 2.7310194321E-01 2.3488810929E-01 -1.7177067410E-01 4.7775846338E-01 -2.3717099805E-01 -3.0318584214E-01 -4.4603487555E-01 2.4701606709E-01 2.4515658573E-01 - -2.9721660694E-02 3.5834929900E-02 -2.5327259374E-02 + -2.9721660693E-02 3.5834929900E-02 -2.5327259374E-02 Stress (GPa): - -4.5041394871E+01 5.5036248477E+00 3.6694129842E+01 - 5.5036248477E+00 -1.7871726726E+01 5.5897532366E+00 - 3.6694129842E+01 5.5897532366E+00 -2.1811913202E+01 + -4.5041394871E+01 5.5036248478E+00 3.6694129842E+01 + 5.5036248478E+00 -1.7871726726E+01 5.5897532367E+00 + 3.6694129842E+01 5.5897532367E+00 -2.1811913202E+01 diff --git a/tests/Cu_FCC/high_accuracy/Cu_FCC.refout b/tests/Cu_FCC/high_accuracy/Cu_FCC.refout index 90853b08..7c97bdf0 100644 --- a/tests/Cu_FCC/high_accuracy/Cu_FCC.refout +++ b/tests/Cu_FCC/high_accuracy/Cu_FCC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:07:23 2023 * +* Start time: Tue Sep 5 13:43:21 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.416914000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.416914000000000 Volume: 1.5894827611E+02 (Bohr^3) +Density: 1.5991617287E+00 (amu/Bohr^3), 1.7920003339E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,45 +83,46 @@ Total number of atoms : 4 Total number of electrons : 76 Atom type 1 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 1 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 786.85 MB -Estimated memory per processor : 8.20 MB +Estimated total memory usage : 931.94 MB +Estimated memory per processor : 9.71 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.8213661491E+02 2.370E-02 2.056 -2 -1.8220719803E+02 3.004E-02 0.555 -3 -1.8219608952E+02 2.027E-02 0.551 -4 -1.8219486281E+02 1.586E-02 0.543 -5 -1.8219486595E+02 1.773E-02 0.545 -6 -1.8219331601E+02 3.819E-03 0.545 -7 -1.8219393557E+02 1.071E-02 0.621 -8 -1.8219353235E+02 1.009E-02 0.538 -9 -1.8219332036E+02 5.699E-03 0.560 -10 -1.8219324268E+02 1.412E-03 0.533 -11 -1.8219323804E+02 3.122E-04 0.536 -12 -1.8219323910E+02 3.239E-04 0.531 -13 -1.8219323846E+02 5.942E-05 0.552 +1 -1.8213661491E+02 2.370E-02 1.670 +2 -1.8220719803E+02 3.004E-02 0.476 +3 -1.8219608952E+02 2.027E-02 0.457 +4 -1.8219486281E+02 1.586E-02 0.464 +5 -1.8219486595E+02 1.773E-02 0.452 +6 -1.8219331601E+02 3.819E-03 0.482 +7 -1.8219393557E+02 1.071E-02 0.455 +8 -1.8219353235E+02 1.009E-02 0.454 +9 -1.8219332036E+02 5.699E-03 0.445 +10 -1.8219324268E+02 1.412E-03 0.460 +11 -1.8219323804E+02 3.122E-04 0.445 +12 -1.8219323910E+02 3.239E-04 0.461 +13 -1.8219323846E+02 5.941E-05 0.433 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.8219323846E+02 (Ha/atom) -Total free energy : -7.2877295385E+02 (Ha) -Band structure energy : -5.1917759228E+01 (Ha) -Exchange correlation energy : -8.8852491598E+01 (Ha) +Total free energy : -7.2877295384E+02 (Ha) +Band structure energy : -5.1917759288E+01 (Ha) +Exchange correlation energy : -8.8852491600E+01 (Ha) Self and correction energy : -7.4614484561E+02 (Ha) --Entropy*kb*T : -3.6282683126E-03 (Ha) +-Entropy*kb*T : -3.6282683244E-03 (Ha) Fermi level : 7.2897464188E-01 (Ha) -RMS force : 1.7649479616E-05 (Ha/Bohr) -Maximum force : 2.6488295205E-05 (Ha/Bohr) -Time for force calculation : 0.100 (sec) +RMS force : 1.7646197761E-05 (Ha/Bohr) +Maximum force : 2.6454654871E-05 (Ha/Bohr) +Time for force calculation : 0.096 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.421 sec +Total walltime : 7.537 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Cu_FCC/high_accuracy/Cu_FCC.refstatic b/tests/Cu_FCC/high_accuracy/Cu_FCC.refstatic index 2b1b56e0..3dee5377 100644 --- a/tests/Cu_FCC/high_accuracy/Cu_FCC.refstatic +++ b/tests/Cu_FCC/high_accuracy/Cu_FCC.refstatic @@ -6,4 +6,4 @@ Fractional coordinates of Cu: 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 -Total free energy (Ha): -7.287729538516409E+02 +Total free energy (Ha): -7.287729538447670E+02 diff --git a/tests/Cu_FCC/standard/Cu_FCC.refout b/tests/Cu_FCC/standard/Cu_FCC.refout index 79bf5d57..d0c4dac5 100644 --- a/tests/Cu_FCC/standard/Cu_FCC.refout +++ b/tests/Cu_FCC/standard/Cu_FCC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:37 2023 * +* Start time: Tue Sep 5 11:55:05 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.416914000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.416914000000000 Volume: 1.5894827611E+02 (Bohr^3) +Density: 1.5991617287E+00 (amu/Bohr^3), 1.7920003339E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,23 +83,24 @@ Total number of atoms : 4 Total number of electrons : 76 Atom type 1 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 1 : 6.93 6.93 6.93 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 39.10 MB -Estimated memory per processor : 834.15 kB +Estimated total memory usage : 46.79 MB +Estimated memory per processor : 998.24 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.8219384019E+02 1.309E-02 0.156 -2 -1.8219366364E+02 2.830E-03 0.030 -3 -1.8219480403E+02 1.155E-02 0.031 -4 -1.8219379510E+02 7.477E-03 0.030 +1 -1.8219384019E+02 1.309E-02 0.148 +2 -1.8219366364E+02 2.830E-03 0.028 +3 -1.8219480403E+02 1.155E-02 0.028 +4 -1.8219379510E+02 7.477E-03 0.028 5 -1.8219366053E+02 2.475E-03 0.030 -6 -1.8219365180E+02 1.748E-03 0.034 -7 -1.8219364739E+02 1.178E-03 0.030 -8 -1.8219364419E+02 1.289E-04 0.030 -9 -1.8219364489E+02 5.124E-05 0.029 +6 -1.8219365180E+02 1.748E-03 0.027 +7 -1.8219364739E+02 1.178E-03 0.027 +8 -1.8219364419E+02 1.289E-04 0.028 +9 -1.8219364489E+02 5.124E-05 0.027 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -109,13 +112,13 @@ Exchange correlation energy : -8.8853744679E+01 (Ha) Self and correction energy : -7.4614360114E+02 (Ha) -Entropy*kb*T : -3.6282748788E-03 (Ha) Fermi level : 7.2899024066E-01 (Ha) -RMS force : 9.6572290763E-06 (Ha/Bohr) -Maximum force : 1.1835919062E-05 (Ha/Bohr) -Time for force calculation : 0.051 (sec) +RMS force : 9.6572336608E-06 (Ha/Bohr) +Maximum force : 1.1835924442E-05 (Ha/Bohr) +Time for force calculation : 0.049 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.998 sec +Total walltime : 0.503 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Cu_FCC/standard/Cu_FCC.refstatic b/tests/Cu_FCC/standard/Cu_FCC.refstatic index e57cc1ed..cbff1dd3 100644 --- a/tests/Cu_FCC/standard/Cu_FCC.refstatic +++ b/tests/Cu_FCC/standard/Cu_FCC.refstatic @@ -6,4 +6,4 @@ Fractional coordinates of Cu: 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 0.5000000000 0.5000000000 0.5000000000 0.0000000000 -Total free energy (Ha): -7.287745795466985E+02 +Total free energy (Ha): -7.287745795466993E+02 diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.inpt b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.inpt index d481475e..91d25c87 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.inpt +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.inpt @@ -14,7 +14,7 @@ BC: P P P EXCHANGE_CORRELATION: vdWDF1 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 2 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout index 58d7e815..b23ded1c 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:08 2023 * +* Start time: Tue Sep 5 14:00:04 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -86,43 +87,44 @@ Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.73 6.73 6.73 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 17.79 MB -Estimated memory per processor : 189.78 kB +Estimated total memory usage : 20.98 MB +Estimated memory per processor : 223.81 kB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414931168E+02 2.0000E+00 2.453E-01 0.178 -2 -1.1415344925E+02 2.0000E+00 1.597E-01 0.046 -3 -1.1415648011E+02 2.0000E+00 2.138E-02 0.047 -4 -1.1415650573E+02 2.0000E+00 1.153E-02 0.041 -5 -1.1415651665E+02 2.0000E+00 1.539E-03 0.040 -6 -1.1415651692E+02 2.0000E+00 1.786E-04 0.044 -7 -1.1415651692E+02 2.0000E+00 5.852E-05 0.043 -8 -1.1415651692E+02 2.0000E+00 3.948E-05 0.044 -9 -1.1415651693E+02 2.0000E+00 7.115E-06 0.043 -Total number of SCF: 9 +1 -1.1414931178E+02 2.0000E+00 6.688E-02 0.191 +2 -1.1415359709E+02 2.0000E+00 4.210E-02 0.056 +3 -1.1415647151E+02 2.0000E+00 6.789E-03 0.057 +4 -1.1415650652E+02 2.0000E+00 3.194E-03 0.056 +5 -1.1415651634E+02 2.0000E+00 6.280E-04 0.056 +6 -1.1415651691E+02 2.0000E+00 8.300E-05 0.053 +7 -1.1415651692E+02 2.0000E+00 2.337E-05 0.054 +8 -1.1415651692E+02 2.0000E+00 1.638E-05 0.051 +9 -1.1415651692E+02 2.0000E+00 6.306E-06 0.050 +10 -1.1415651693E+02 2.0000E+00 9.699E-07 0.050 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.1415651693E+02 (Ha/atom) Total free energy : -2.2831303385E+02 (Ha) -Band structure energy : -1.3232907053E+00 (Ha) -Exchange correlation energy : -3.7789207650E+01 (Ha) +Band structure energy : -1.3232826828E+00 (Ha) +Exchange correlation energy : -3.7789206429E+01 (Ha) Self and correction energy : -2.3119995038E+02 (Ha) --Entropy*kb*T : -1.8631943337E-08 (Ha) -Fermi level : 2.0045937393E+00 (Ha) -vdWDF energy : 9.0227555192E-02 (Ha) -RMS force : 1.2370858229E+00 (Ha/Bohr) -Maximum force : 1.2370858229E+00 (Ha/Bohr) -Time for force calculation : 0.129 (sec) -Pressure : 1.5506572260E+04 (GPa) -Maximum stress : 1.5626770762E+04 (GPa) -Time for stress calculation : 0.241 (sec) +-Entropy*kb*T : -1.8631787602E-08 (Ha) +Fermi level : 2.0045941877E+00 (Ha) +vdWDF energy : 9.0227514593E-02 (Ha) +RMS force : 1.2370946811E+00 (Ha/Bohr) +Maximum force : 1.2370946811E+00 (Ha/Bohr) +Time for force calculation : 0.122 (sec) +Pressure : 1.5506552723E+04 (GPa) +Maximum stress : 1.5626753531E+04 (GPa) +Time for stress calculation : 0.208 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.086 sec +Total walltime : 1.342 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refstatic b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refstatic index acb7839a..54fb4e00 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refstatic +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/high_accuracy/Fe2_spin_gamma_ortho_vdWDF1.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0200000000 0.0100000000 0.0100000000 0.5400000000 0.5200000000 0.5000000000 -Total free energy (Ha): -2.283130338504195E+02 +Total free energy (Ha): -2.283130338503172E+02 Atomic forces (Ha/Bohr): - 1.0937800715E+00 4.0866171793E-01 -4.0868335997E-01 - -1.0937800715E+00 -4.0866171793E-01 4.0868335997E-01 + 1.0937952205E+00 4.0865474309E-01 -4.0867660362E-01 + -1.0937952205E+00 -4.0865474309E-01 4.0867660362E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.7536164957E+00 + 1.7674343295E+00 Stress (GPa): - -1.5266229193E+04 1.7172503671E+03 -1.7171898220E+03 - 1.7172503671E+03 -1.5626770762E+04 -1.1795481751E+03 - -1.7171898220E+03 -1.1795481751E+03 -1.5626716825E+04 + -1.5266205027E+04 1.7172511014E+03 -1.7171904444E+03 + 1.7172511014E+03 -1.5626753531E+04 -1.1795319524E+03 + -1.7171904444E+03 -1.1795319524E+03 -1.5626699611E+04 diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.inpt b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.inpt index 5f4c874c..c5bf3db0 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.inpt +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.inpt @@ -14,7 +14,7 @@ BC: P P P EXCHANGE_CORRELATION: vdWDF1 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 2 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout index 4dedf7b7..aa5da176 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:58:03 2023 * +* Start time: Tue Sep 5 12:03:52 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -86,43 +87,44 @@ Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 7.10 7.10 7.10 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 4.48 MB -Estimated memory per processor : 95.62 kB +Estimated total memory usage : 5.29 MB +Estimated memory per processor : 112.92 kB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1414952824E+02 2.0000E+00 2.441E-01 0.068 -2 -1.1415366415E+02 2.0000E+00 1.588E-01 0.024 -3 -1.1415669563E+02 2.0000E+00 2.118E-02 0.028 -4 -1.1415672135E+02 2.0000E+00 1.146E-02 0.017 -5 -1.1415673232E+02 2.0000E+00 1.533E-03 0.020 -6 -1.1415673259E+02 2.0000E+00 1.752E-04 0.022 -7 -1.1415673259E+02 2.0000E+00 3.587E-05 0.019 -8 -1.1415673259E+02 2.0000E+00 1.770E-05 0.018 -9 -1.1415673259E+02 2.0000E+00 5.804E-06 0.019 -Total number of SCF: 9 +1 -1.1414952824E+02 2.0000E+00 6.658E-02 0.057 +2 -1.1415381162E+02 2.0000E+00 4.185E-02 0.023 +3 -1.1415668703E+02 2.0000E+00 6.716E-03 0.023 +4 -1.1415672211E+02 2.0000E+00 3.174E-03 0.020 +5 -1.1415673202E+02 2.0000E+00 6.240E-04 0.020 +6 -1.1415673257E+02 2.0000E+00 8.188E-05 0.015 +7 -1.1415673259E+02 2.0000E+00 2.178E-05 0.015 +8 -1.1415673259E+02 2.0000E+00 9.732E-06 0.016 +9 -1.1415673259E+02 2.0000E+00 6.315E-06 0.015 +10 -1.1415673259E+02 2.0000E+00 7.363E-07 0.016 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.1415673259E+02 (Ha/atom) Total free energy : -2.2831346519E+02 (Ha) -Band structure energy : -1.3231603812E+00 (Ha) -Exchange correlation energy : -3.7789455965E+01 (Ha) +Band structure energy : -1.3231552946E+00 (Ha) +Exchange correlation energy : -3.7789455427E+01 (Ha) Self and correction energy : -2.3119981307E+02 (Ha) --Entropy*kb*T : -1.9176941357E-08 (Ha) -Fermi level : 2.0045716526E+00 (Ha) -vdWDF energy : 9.0239216797E-02 (Ha) -RMS force : 1.2372085716E+00 (Ha/Bohr) -Maximum force : 1.2372085716E+00 (Ha/Bohr) -Time for force calculation : 0.155 (sec) -Pressure : 1.5503425381E+04 (GPa) -Maximum stress : 1.5623315531E+04 (GPa) -Time for stress calculation : 0.385 (sec) +-Entropy*kb*T : -1.9174535706E-08 (Ha) +Fermi level : 2.0045718316E+00 (Ha) +vdWDF energy : 9.0239198201E-02 (Ha) +RMS force : 1.2372169806E+00 (Ha/Bohr) +Maximum force : 1.2372169806E+00 (Ha/Bohr) +Time for force calculation : 0.127 (sec) +Pressure : 1.5503415598E+04 (GPa) +Maximum stress : 1.5623309315E+04 (GPa) +Time for stress calculation : 0.229 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.900 sec +Total walltime : 0.680 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refstatic b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refstatic index c5fd3ad8..c09b51e6 100644 --- a/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refstatic +++ b/tests/Fe2_spin_gamma_ortho_vdWDF1/standard/Fe2_spin_gamma_ortho_vdWDF1.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0200000000 0.0100000000 0.0100000000 0.5400000000 0.5200000000 0.5000000000 -Total free energy (Ha): -2.283134651887356E+02 +Total free energy (Ha): -2.283134651888450E+02 Atomic forces (Ha/Bohr): - 1.0940388496E+00 4.0859757401E-01 -4.0842633092E-01 - -1.0940388496E+00 -4.0859757401E-01 4.0842633092E-01 + 1.0940527515E+00 4.0859186216E-01 -4.0842027895E-01 + -1.0940527515E+00 -4.0859186216E-01 4.0842027895E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.7298138234E+00 + 1.7143934422E+00 Stress (GPa): - -1.5264141741E+04 1.7167060676E+03 -1.7178601213E+03 - 1.7167060676E+03 -1.5623315531E+04 -1.1811448005E+03 - -1.7178601213E+03 -1.1811448005E+03 -1.5622818870E+04 + -1.5264124960E+04 1.7167003024E+03 -1.7178578081E+03 + 1.7167003024E+03 -1.5623309315E+04 -1.1811004299E+03 + -1.7178578081E+03 -1.1811004299E+03 -1.5622812519E+04 diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt index f37e47d5..a7a4c082 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: vdWDF2 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 2 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout index 232d9ff3..7faba3e0 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:10 2023 * +* Start time: Tue Sep 5 13:25:11 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -88,48 +89,48 @@ Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.54 6.54 6.51 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 855.98 MB -Estimated memory per processor : 8.92 MB +Estimated total memory usage : 1019.56 MB +Estimated memory per processor : 10.62 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336364077E+02 4.4445E-01 2.099E-01 3.913 -2 -1.1336845585E+02 1.4806E-01 1.317E-01 0.965 -3 -1.1337095931E+02 -2.2759E-02 2.978E-02 0.966 -4 -1.1337103979E+02 4.9631E-02 1.241E-02 0.963 -5 -1.1337105534E+02 1.0449E-01 5.372E-03 0.963 -6 -1.1337105823E+02 1.0346E-01 1.183E-03 0.964 -7 -1.1337105964E+02 1.0994E-01 9.258E-04 0.958 -8 -1.1337106228E+02 1.2373E-01 7.919E-04 0.964 -9 -1.1337106436E+02 1.3980E-01 3.323E-04 0.962 -10 -1.1337106435E+02 1.3854E-01 1.655E-04 0.964 -11 -1.1337106439E+02 1.4060E-01 9.404E-05 0.961 -12 -1.1337106437E+02 1.3851E-01 1.434E-04 0.957 -13 -1.1337106440E+02 1.4008E-01 1.901E-05 0.965 -14 -1.1337106440E+02 1.3990E-01 5.981E-06 0.957 +1 -1.1336364039E+02 4.4445E-01 6.250E-02 4.370 +2 -1.1336856834E+02 1.4812E-01 3.706E-02 1.092 +3 -1.1337096193E+02 1.0517E-02 8.852E-03 1.088 +4 -1.1337104293E+02 9.7242E-02 3.979E-03 1.091 +5 -1.1337105964E+02 1.3553E-01 1.657E-03 1.081 +6 -1.1337106240E+02 1.2538E-01 3.467E-04 1.081 +7 -1.1337106333E+02 1.3100E-01 2.438E-04 1.077 +8 -1.1337106402E+02 1.3528E-01 1.361E-04 1.078 +9 -1.1337106439E+02 1.3978E-01 4.124E-05 1.077 +10 -1.1337106440E+02 1.4020E-01 1.225E-05 1.074 +11 -1.1337106440E+02 1.3993E-01 6.197E-06 1.082 +12 -1.1337106440E+02 1.4006E-01 4.333E-06 1.073 +13 -1.1337106440E+02 1.3996E-01 1.494E-06 1.073 +14 -1.1337106440E+02 1.3992E-01 7.332E-07 1.071 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.1337106440E+02 (Ha/atom) Total free energy : -2.2674212880E+02 (Ha) -Band structure energy : -5.5130318998E-01 (Ha) -Exchange correlation energy : -3.7838373693E+01 (Ha) +Band structure energy : -5.5130291646E-01 (Ha) +Exchange correlation energy : -3.7838373281E+01 (Ha) Self and correction energy : -2.3056989500E+02 (Ha) --Entropy*kb*T : -1.2589740382E-04 (Ha) -Fermi level : 1.8100207155E+00 (Ha) -vdWDF energy : 9.1532811604E-02 (Ha) -RMS force : 4.1659638240E-01 (Ha/Bohr) -Maximum force : 4.1659638240E-01 (Ha/Bohr) -Time for force calculation : 0.163 (sec) -Pressure : 2.1738513382E+04 (GPa) -Maximum stress : 2.2625112267E+04 (GPa) -Time for stress calculation : 0.375 (sec) +-Entropy*kb*T : -1.2588335139E-04 (Ha) +Fermi level : 1.8100210211E+00 (Ha) +vdWDF energy : 9.1532789102E-02 (Ha) +RMS force : 4.1658853216E-01 (Ha/Bohr) +Maximum force : 4.1658853216E-01 (Ha/Bohr) +Time for force calculation : 0.152 (sec) +Pressure : 2.1738489477E+04 (GPa) +Maximum stress : 2.2625074143E+04 (GPa) +Time for stress calculation : 0.300 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.514 sec +Total walltime : 19.992 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic index 9509600f..36f93550 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/high_accuracy/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0200000000 0.0100000000 0.0100000000 0.5400000000 0.5200000000 0.5000000000 -Total free energy (Ha): -2.267421288002115E+02 +Total free energy (Ha): -2.267421288010576E+02 Atomic forces (Ha/Bohr): - 3.8648226121E-01 1.0060840224E-01 -1.1858312272E-01 - -3.8648226121E-01 -1.0060840224E-01 1.1858312272E-01 + 3.8647625164E-01 1.0060193601E-01 -1.1858061609E-01 + -3.8647625164E-01 -1.0060193601E-01 1.1858061609E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.2658312882E-01 + 1.2525613520E-01 Stress (GPa): - -2.1250009300E+04 5.3065978873E+03 -9.7294940435E+00 - 5.3065978873E+03 -2.1340418578E+04 9.1737202177E+00 - -9.7294940435E+00 9.1737202177E+00 -2.2625112267E+04 + -2.1249989760E+04 5.3066026866E+03 -9.7234174573E+00 + 5.3066026866E+03 -2.1340404529E+04 9.1586083510E+00 + -9.7234174573E+00 9.1586083510E+00 -2.2625074143E+04 diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt index 85c20af1..59c4012d 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: vdWDF2 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 2 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout index 9bb7a637..d10daf07 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:58:06 2023 * +* Start time: Tue Sep 5 11:52:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -88,48 +89,48 @@ Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.85 6.85 6.82 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 208.98 MB -Estimated memory per processor : 4.35 MB +Estimated total memory usage : 69.47 MB +Estimated memory per processor : 1.45 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1336370528E+02 4.4445E-01 2.078E-01 2.260 -2 -1.1336852263E+02 1.4806E-01 1.300E-01 0.567 -3 -1.1337102435E+02 -2.1078E-02 2.934E-02 0.565 -4 -1.1337110819E+02 5.0773E-02 1.215E-02 0.566 -5 -1.1337112357E+02 1.0489E-01 5.286E-03 0.561 -6 -1.1337112648E+02 1.0396E-01 1.142E-03 0.557 -7 -1.1337112784E+02 1.1026E-01 8.957E-04 0.558 -8 -1.1337113039E+02 1.2375E-01 7.667E-04 0.556 -9 -1.1337113242E+02 1.3999E-01 3.300E-04 0.570 -10 -1.1337113239E+02 1.3791E-01 1.924E-04 0.576 -11 -1.1337113245E+02 1.4069E-01 1.110E-04 0.556 -12 -1.1337113243E+02 1.3850E-01 1.331E-04 0.557 -13 -1.1337113246E+02 1.3996E-01 1.571E-05 0.563 -14 -1.1337113246E+02 1.3978E-01 7.468E-06 0.564 +1 -1.1336370529E+02 4.4445E-01 6.191E-02 2.498 +2 -1.1336863506E+02 1.4812E-01 3.657E-02 0.638 +3 -1.1337102727E+02 1.2084E-02 8.698E-03 0.613 +4 -1.1337111119E+02 9.8054E-02 3.893E-03 0.615 +5 -1.1337112772E+02 1.3560E-01 1.628E-03 0.611 +6 -1.1337113052E+02 1.2555E-01 3.377E-04 0.608 +7 -1.1337113143E+02 1.3113E-01 2.346E-04 0.609 +8 -1.1337113209E+02 1.3517E-01 1.322E-04 0.606 +9 -1.1337113246E+02 1.3978E-01 3.885E-05 0.609 +10 -1.1337113246E+02 1.4000E-01 1.029E-05 0.607 +11 -1.1337113246E+02 1.3984E-01 5.821E-06 0.606 +12 -1.1337113246E+02 1.3994E-01 3.312E-06 0.615 +13 -1.1337113246E+02 1.3986E-01 1.305E-06 0.627 +14 -1.1337113246E+02 1.3982E-01 5.749E-07 0.607 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.1337113246E+02 (Ha/atom) Total free energy : -2.2674226492E+02 (Ha) -Band structure energy : -5.5117741052E-01 (Ha) -Exchange correlation energy : -3.7838570162E+01 (Ha) +Band structure energy : -5.5117780612E-01 (Ha) +Exchange correlation energy : -3.7838570104E+01 (Ha) Self and correction energy : -2.3056986811E+02 (Ha) --Entropy*kb*T : -1.2607148302E-04 (Ha) -Fermi level : 1.8100209399E+00 (Ha) -vdWDF energy : 9.1537432433E-02 (Ha) -RMS force : 4.1623633449E-01 (Ha/Bohr) -Maximum force : 4.1623633449E-01 (Ha/Bohr) -Time for force calculation : 0.228 (sec) -Pressure : 2.1738488538E+04 (GPa) -Maximum stress : 2.2625034604E+04 (GPa) -Time for stress calculation : 0.446 (sec) +-Entropy*kb*T : -1.2601284754E-04 (Ha) +Fermi level : 1.8100225656E+00 (Ha) +vdWDF energy : 9.1537414786E-02 (Ha) +RMS force : 4.1622913515E-01 (Ha/Bohr) +Maximum force : 4.1622913515E-01 (Ha/Bohr) +Time for force calculation : 0.171 (sec) +Pressure : 2.1738462302E+04 (GPa) +Maximum stress : 2.2624982625E+04 (GPa) +Time for stress calculation : 0.323 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.516 sec +Total walltime : 11.664 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic index 51183d94..8b9ae1f8 100644 --- a/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic +++ b/tests/Fe2_spin_kpt_nonOrtho_vdWDF2/standard/Fe2_spin_kpt_nonOrtho_vdWDF2.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0200000000 0.0100000000 0.0100000000 0.5400000000 0.5200000000 0.5000000000 -Total free energy (Ha): -2.267422649237288E+02 +Total free energy (Ha): -2.267422649239082E+02 Atomic forces (Ha/Bohr): - 3.8665514481E-01 1.0102461051E-01 -1.1638089711E-01 - -3.8665514481E-01 -1.0102461051E-01 1.1638089711E-01 + 3.8665149680E-01 1.0101722302E-01 -1.1637368101E-01 + -3.8665149680E-01 -1.0101722302E-01 1.1637368101E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.4849174972E-01 + 1.4548290553E-01 Stress (GPa): - -2.1250207404E+04 5.3056425680E+03 -9.5356907547E+00 - 5.3056425680E+03 -2.1340223606E+04 9.0621306352E+00 - -9.5356907547E+00 9.0621306352E+00 -2.2625034604E+04 + -2.1250194020E+04 5.3056477653E+03 -9.5244124288E+00 + 5.3056477653E+03 -2.1340210261E+04 9.0463509354E+00 + -9.5244124288E+00 9.0463509354E+00 -2.2624982625E+04 diff --git a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.inpt b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.inpt index b76f3dd1..83ff87a5 100644 --- a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.inpt +++ b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: R2SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 # NSTATES: 10 diff --git a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout index 85d4fda9..e559dc7e 100644 --- a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout +++ b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 14:12:02 2023 * +* Start time: Tue Sep 5 13:48:30 2023 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 2.840052 2.840052 2.840052 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 36 36 36 FD_ORDER: 12 BC: P P P @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -52,7 +53,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Fe2_spin_r2scan_kpt +OUTPUT_FILE: Fe2_spin_r2scan_kpt/temp_run/Fe2_spin_r2scan_kpt *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 96 Mesh spacing : 0.0788903 (Bohr) Number of symmetry adapted k-points: 6 -Output printed to : Fe2_spin_r2scan_kpt.out_01 +Output printed to : Fe2_spin_r2scan_kpt/temp_run/Fe2_spin_r2scan_kpt.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 -Pseudopotential : ../Fe.psp8 +Pseudopotential : Fe2_spin_r2scan_kpt/Fe_LDA.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 2 @@ -92,44 +93,46 @@ Estimated memory per processor : 15.48 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1577686098E+02 6.6667E-01 3.377E-01 7.971 -2 -1.1409902041E+02 6.6482E-01 2.121E-01 2.842 -3 -1.1408250547E+02 6.6663E-01 1.019E-01 2.858 -4 -1.1408394855E+02 6.6667E-01 1.895E-02 2.830 -5 -1.1408819477E+02 6.6667E-01 3.783E-03 2.843 -6 -1.1408814363E+02 6.6667E-01 1.397E-03 2.845 -7 -1.1408821101E+02 6.6667E-01 1.579E-04 2.835 -8 -1.1408821152E+02 6.6667E-01 9.255E-05 2.837 -9 -1.1408821251E+02 6.6667E-01 1.638E-05 2.838 -10 -1.1408821340E+02 6.6667E-01 4.774E-06 2.843 -Total number of SCF: 10 +1 -1.1577686098E+02 6.6667E-01 1.067E-01 7.952 +2 -1.1409905874E+02 6.6497E-01 5.352E-02 2.773 +3 -1.1408248609E+02 6.6659E-01 2.572E-02 2.771 +4 -1.1408393296E+02 6.6667E-01 4.973E-03 2.771 +5 -1.1408823248E+02 6.6667E-01 1.098E-03 2.768 +6 -1.1408815106E+02 6.6667E-01 4.575E-04 2.774 +7 -1.1408821144E+02 6.6667E-01 6.615E-05 2.773 +8 -1.1408820878E+02 6.6667E-01 2.831E-05 2.762 +9 -1.1408821275E+02 6.6667E-01 8.784E-06 2.777 +10 -1.1408821393E+02 6.6667E-01 1.195E-06 2.752 +11 -1.1408821330E+02 6.6667E-01 6.105E-07 2.754 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1408821340E+02 (Ha/atom) -Total free energy : -2.2817642680E+02 (Ha) -Band structure energy : 2.6614320034E+00 (Ha) -Exchange correlation energy : -3.1069777904E+01 (Ha) +Free energy per atom : -1.1408821330E+02 (Ha/atom) +Total free energy : -2.2817642660E+02 (Ha) +Band structure energy : 2.6614399016E+00 (Ha) +Exchange correlation energy : -3.1069776682E+01 (Ha) Self and correction energy : -2.4219100521E+02 (Ha) --Entropy*kb*T : -5.5848726156E-05 (Ha) -Fermi level : 1.8503668642E+00 (Ha) -RMS force : 6.6170371408E-01 (Ha/Bohr) -Maximum force : 6.6170371408E-01 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 2.2698100718E+04 (GPa) -Maximum stress : 2.2776172252E+04 (GPa) -Time for stress calculation : 0.304 (sec) +-Entropy*kb*T : -5.5846794972E-05 (Ha) +Fermi level : 1.8503674637E+00 (Ha) +RMS force : 6.6167865181E-01 (Ha/Bohr) +Maximum force : 6.6167865181E-01 (Ha/Bohr) +Time for force calculation : 0.067 (sec) +Pressure : 2.2698084868E+04 (GPa) +Maximum stress : 2.2776153876E+04 (GPa) +Time for stress calculation : 0.217 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 34.299 sec +Total walltime : 36.183 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refstatic b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refstatic index c56b0061..e8008f38 100644 --- a/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refstatic +++ b/tests/Fe2_spin_r2scan_kpt/high_accuracy/Fe2_spin_r2scan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.281764267984156E+02 +Total free energy (Ha): -2.281764266011132E+02 Atomic forces (Ha/Bohr): - 6.0385897581E-01 1.9131927283E-01 -1.9131931008E-01 - -6.0385897581E-01 -1.9131927283E-01 1.9131931008E-01 + 6.0383906284E-01 1.9130738688E-01 -1.9130736570E-01 + -6.0383906284E-01 -1.9130738688E-01 1.9130736570E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.1944190500E-01 + 6.2018247460E-01 Stress (GPa): - -2.2541957677E+04 5.4290162912E+00 -5.4290275333E+00 - 5.4290162912E+00 -2.2776172252E+04 -1.3766467858E+01 - -5.4290275333E+00 -1.3766467858E+01 -2.2776172224E+04 + -2.2541946857E+04 5.4244700283E+00 -5.4244811271E+00 + 5.4244700283E+00 -2.2776153876E+04 -1.3763968504E+01 + -5.4244811271E+00 -1.3763968504E+01 -2.2776153871E+04 diff --git a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.inpt b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.inpt index 86660eb6..83620835 100644 --- a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.inpt +++ b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: R2SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 # NSTATES: 10 diff --git a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout index 529575d6..06dd064a 100644 --- a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout +++ b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 12:19:42 2023 * +* Start time: Tue Sep 5 11:58:37 2023 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 2.840052 2.840052 2.840052 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 17 17 17 FD_ORDER: 12 BC: P P P @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -52,7 +53,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Fe2_spin_r2scan_kpt +OUTPUT_FILE: Fe2_spin_r2scan_kpt/temp_run/Fe2_spin_r2scan_kpt *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 48 Mesh spacing : 0.167062 (Bohr) Number of symmetry adapted k-points: 6 -Output printed to : Fe2_spin_r2scan_kpt.out +Output printed to : Fe2_spin_r2scan_kpt/temp_run/Fe2_spin_r2scan_kpt.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 -Pseudopotential : ../Fe.psp8 +Pseudopotential : Fe2_spin_r2scan_kpt/Fe_LDA.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 7.02 7.02 7.02 (x, y, z dir) Number of atoms of type 1 : 2 @@ -92,44 +93,46 @@ Estimated memory per processor : 3.26 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1577668009E+02 6.6667E-01 3.152E-01 0.619 -2 -1.1409863489E+02 6.6480E-01 1.961E-01 0.302 -3 -1.1408222586E+02 6.6662E-01 9.790E-02 0.275 -4 -1.1408329118E+02 6.6667E-01 1.145E-02 0.274 -5 -1.1408782826E+02 6.6667E-01 3.132E-03 0.274 -6 -1.1408780217E+02 6.6667E-01 1.305E-03 0.274 -7 -1.1408782388E+02 6.6667E-01 1.315E-04 0.274 -8 -1.1408781951E+02 6.6667E-01 7.463E-05 0.273 -9 -1.1408782068E+02 6.6667E-01 1.595E-05 0.273 -10 -1.1408782130E+02 6.6667E-01 5.755E-06 0.274 -Total number of SCF: 10 +1 -1.1577668009E+02 6.6667E-01 1.023E-01 0.593 +2 -1.1409867329E+02 6.6496E-01 4.915E-02 0.251 +3 -1.1408221102E+02 6.6658E-01 2.449E-02 0.250 +4 -1.1408328535E+02 6.6667E-01 3.218E-03 0.250 +5 -1.1408784822E+02 6.6667E-01 8.611E-04 0.248 +6 -1.1408780990E+02 6.6667E-01 4.165E-04 0.250 +7 -1.1408782634E+02 6.6667E-01 5.142E-05 0.250 +8 -1.1408781745E+02 6.6667E-01 2.269E-05 0.249 +9 -1.1408782051E+02 6.6667E-01 7.747E-06 0.249 +10 -1.1408782169E+02 6.6667E-01 2.061E-06 0.249 +11 -1.1408782157E+02 6.6667E-01 6.830E-07 0.248 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1408782130E+02 (Ha/atom) -Total free energy : -2.2817564260E+02 (Ha) -Band structure energy : 2.6626103809E+00 (Ha) -Exchange correlation energy : -3.1069089168E+01 (Ha) +Free energy per atom : -1.1408782157E+02 (Ha/atom) +Total free energy : -2.2817564314E+02 (Ha) +Band structure energy : 2.6626279862E+00 (Ha) +Exchange correlation energy : -3.1069087305E+01 (Ha) Self and correction energy : -2.4219100039E+02 (Ha) --Entropy*kb*T : -5.6826046800E-05 (Ha) -Fermi level : 1.8503630444E+00 (Ha) -RMS force : 6.6890749860E-01 (Ha/Bohr) -Maximum force : 6.6890749860E-01 (Ha/Bohr) -Time for force calculation : 0.047 (sec) -Pressure : 2.2698880428E+04 (GPa) -Maximum stress : 2.2777404786E+04 (GPa) -Time for stress calculation : 0.194 (sec) +-Entropy*kb*T : -5.6822367910E-05 (Ha) +Fermi level : 1.8503638378E+00 (Ha) +RMS force : 6.6888293809E-01 (Ha/Bohr) +Maximum force : 6.6888293809E-01 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 2.2698853917E+04 (GPa) +Maximum stress : 2.2777374335E+04 (GPa) +Time for stress calculation : 0.158 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.507 sec +Total walltime : 3.379 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refstatic b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refstatic index f79a828a..e99e95d0 100644 --- a/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refstatic +++ b/tests/Fe2_spin_r2scan_kpt/standard/Fe2_spin_r2scan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.281756426004774E+02 +Total free energy (Ha): -2.281756431365585E+02 Atomic forces (Ha/Bohr): - 6.0862968665E-01 1.9622327357E-01 -1.9622327364E-01 - -6.0862968665E-01 -1.9622327357E-01 1.9622327364E-01 + 6.0861079390E-01 1.9621071127E-01 -1.9621071123E-01 + -6.0861079390E-01 -1.9621071127E-01 1.9621071123E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.3626241882E-01 + 6.4349875357E-01 Stress (GPa): - -2.2541831711E+04 6.4629478084E+00 -6.4629478505E+00 - 6.4629478084E+00 -2.2777404786E+04 -1.4750464698E+01 - -6.4629478505E+00 -1.4750464698E+01 -2.2777404786E+04 + -2.2541813083E+04 6.4562279593E+00 -6.4562278831E+00 + 6.4562279593E+00 -2.2777374335E+04 -1.4737464727E+01 + -6.4562278831E+00 -1.4737464727E+01 -2.2777374335E+04 diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt index 70794555..8c80637f 100644 --- a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: RSCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 # NSTATES: 10 diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout index 12d443b9..69a8b644 100644 --- a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:31:40 2023 * +* Start time: Tue Sep 5 13:47:48 2023 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 2.840052 2.840052 2.840052 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 36 36 36 FD_ORDER: 12 BC: P P P @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -52,7 +53,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Fe2_spin_rscan_kpt +OUTPUT_FILE: Fe2_spin_rscan_kpt/temp_run/Fe2_spin_rscan_kpt *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 96 Mesh spacing : 0.0788903 (Bohr) Number of symmetry adapted k-points: 6 -Output printed to : Fe2_spin_rscan_kpt.out +Output printed to : Fe2_spin_rscan_kpt/temp_run/Fe2_spin_rscan_kpt.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 -Pseudopotential : ../Fe.psp8 +Pseudopotential : Fe2_spin_rscan_kpt/Fe_LDA.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 2 @@ -92,44 +93,46 @@ Estimated memory per processor : 15.48 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1581225812E+02 6.6667E-01 3.070E-01 7.764 -2 -1.1415639158E+02 6.6495E-01 1.825E-01 2.762 -3 -1.1414138783E+02 6.6663E-01 9.267E-02 2.737 -4 -1.1414214086E+02 6.6667E-01 8.160E-03 2.731 -5 -1.1414621683E+02 6.6667E-01 2.656E-03 2.735 -6 -1.1414622507E+02 6.6667E-01 1.078E-03 2.740 -7 -1.1414623549E+02 6.6667E-01 1.049E-04 2.734 -8 -1.1414622875E+02 6.6667E-01 5.593E-05 2.735 -9 -1.1414622899E+02 6.6667E-01 1.605E-05 2.749 -10 -1.1414623027E+02 6.6667E-01 6.188E-06 2.736 -Total number of SCF: 10 +1 -1.1581225812E+02 6.6667E-01 1.025E-01 7.975 +2 -1.1415643438E+02 6.6524E-01 4.458E-02 2.764 +3 -1.1414138245E+02 6.6662E-01 2.263E-02 2.805 +4 -1.1414212978E+02 6.6667E-01 2.449E-03 2.767 +5 -1.1414622242E+02 6.6667E-01 6.709E-04 2.766 +6 -1.1414623115E+02 6.6667E-01 3.475E-04 2.767 +7 -1.1414623981E+02 6.6667E-01 3.867E-05 2.768 +8 -1.1414622740E+02 6.6667E-01 1.940E-05 3.770 +9 -1.1414622911E+02 6.6667E-01 6.723E-06 3.608 +10 -1.1414623045E+02 6.6667E-01 1.314E-06 2.996 +11 -1.1414623013E+02 6.6667E-01 5.465E-07 3.500 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1414623027E+02 (Ha/atom) -Total free energy : -2.2829246054E+02 (Ha) -Band structure energy : 2.5221321554E+00 (Ha) -Exchange correlation energy : -3.1181715092E+01 (Ha) +Free energy per atom : -1.1414623013E+02 (Ha/atom) +Total free energy : -2.2829246025E+02 (Ha) +Band structure energy : 2.5221317027E+00 (Ha) +Exchange correlation energy : -3.1181714851E+01 (Ha) Self and correction energy : -2.4219100521E+02 (Ha) --Entropy*kb*T : -5.4265536919E-05 (Ha) -Fermi level : 1.8451024160E+00 (Ha) -RMS force : 6.6329682794E-01 (Ha/Bohr) -Maximum force : 6.6329682794E-01 (Ha/Bohr) -Time for force calculation : 0.068 (sec) -Pressure : 2.2635148309E+04 (GPa) -Maximum stress : 2.2713172395E+04 (GPa) -Time for stress calculation : 0.236 (sec) +-Entropy*kb*T : -5.4261807952E-05 (Ha) +Fermi level : 1.8451021478E+00 (Ha) +RMS force : 6.6326694897E-01 (Ha/Bohr) +Maximum force : 6.6326694897E-01 (Ha/Bohr) +Time for force calculation : 0.067 (sec) +Pressure : 2.2635142714E+04 (GPa) +Maximum stress : 2.2713168253E+04 (GPa) +Time for stress calculation : 0.218 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 32.986 sec +Total walltime : 40.012 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic index 7711f866..6533ba18 100644 --- a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.282924605431014E+02 +Total free energy (Ha): -2.282924602534979E+02 Atomic forces (Ha/Bohr): - 6.0462395245E-01 1.9286334649E-01 -1.9286339117E-01 - -6.0462395245E-01 -1.9286334649E-01 1.9286339117E-01 + 6.0460009613E-01 1.9284939288E-01 -1.9284937390E-01 + -6.0460009613E-01 -1.9284939288E-01 1.9284937390E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.1947863877E-01 + 6.2020253159E-01 Stress (GPa): - -2.2479100158E+04 3.3284742830E+00 -3.3284926898E+00 - 3.3284742830E+00 -2.2713172395E+04 -9.3153842829E+00 - -3.3284926898E+00 -9.3153842829E+00 -2.2713172375E+04 + -2.2479091647E+04 3.3256673926E+00 -3.3256778353E+00 + 3.3256673926E+00 -2.2713168253E+04 -9.2944913250E+00 + -3.3256778353E+00 -9.2944913250E+00 -2.2713168241E+04 diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.inpt b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.inpt index 1149b81b..11cb40c2 100644 --- a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.inpt +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: RSCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 # NSTATES: 10 diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout index 6cd1458e..5c35e836 100644 --- a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:31:33 2023 * +* Start time: Tue Sep 5 11:58:31 2023 * *************************************************************************** Input parameters *************************************************************************** LATVEC_SCALE: 2.840052 2.840052 2.840052 LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 +1 0 0 +0 1 0 +0 0 1 FD_GRID: 17 17 17 FD_ORDER: 12 BC: P P P @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -52,7 +53,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Fe2_spin_rscan_kpt +OUTPUT_FILE: Fe2_spin_rscan_kpt/temp_run/Fe2_spin_rscan_kpt *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ EIG_SERIAL_MAXNS: 1500 Number of processors : 48 Mesh spacing : 0.167062 (Bohr) Number of symmetry adapted k-points: 6 -Output printed to : Fe2_spin_rscan_kpt.out +Output printed to : Fe2_spin_rscan_kpt/temp_run/Fe2_spin_rscan_kpt.out Total number of atom types : 1 Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 -Pseudopotential : ../Fe.psp8 +Pseudopotential : Fe2_spin_rscan_kpt/Fe_LDA.psp8 Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 7.02 7.02 7.02 (x, y, z dir) Number of atoms of type 1 : 2 @@ -92,44 +93,46 @@ Estimated memory per processor : 3.26 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1581221323E+02 6.6667E-01 3.044E-01 0.578 -2 -1.1415630013E+02 6.6492E-01 1.807E-01 0.259 -3 -1.1414131006E+02 6.6663E-01 9.204E-02 0.257 -4 -1.1414201876E+02 6.6667E-01 7.999E-03 0.257 -5 -1.1414611289E+02 6.6667E-01 2.624E-03 0.258 -6 -1.1414612701E+02 6.6667E-01 1.060E-03 0.257 -7 -1.1414613751E+02 6.6667E-01 1.073E-04 0.257 -8 -1.1414613014E+02 6.6667E-01 5.284E-05 0.257 -9 -1.1414613080E+02 6.6667E-01 1.628E-05 0.256 -10 -1.1414613165E+02 6.6667E-01 6.492E-06 0.256 -Total number of SCF: 10 +1 -1.1581221323E+02 6.6667E-01 1.021E-01 0.556 +2 -1.1415634322E+02 6.6521E-01 4.408E-02 0.252 +3 -1.1414130548E+02 6.6661E-01 2.245E-02 0.251 +4 -1.1414200794E+02 6.6667E-01 2.413E-03 0.251 +5 -1.1414611713E+02 6.6667E-01 6.597E-04 0.259 +6 -1.1414613303E+02 6.6667E-01 3.413E-04 0.250 +7 -1.1414614160E+02 6.6667E-01 3.773E-05 0.264 +8 -1.1414612916E+02 6.6667E-01 1.932E-05 0.250 +9 -1.1414613053E+02 6.6667E-01 6.768E-06 0.250 +10 -1.1414613184E+02 6.6667E-01 1.926E-06 0.250 +11 -1.1414613174E+02 6.6667E-01 7.609E-07 0.249 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1414613165E+02 (Ha/atom) -Total free energy : -2.2829226330E+02 (Ha) -Band structure energy : 2.5221849020E+00 (Ha) -Exchange correlation energy : -3.1181448123E+01 (Ha) +Free energy per atom : -1.1414613174E+02 (Ha/atom) +Total free energy : -2.2829226349E+02 (Ha) +Band structure energy : 2.5221900163E+00 (Ha) +Exchange correlation energy : -3.1181447573E+01 (Ha) Self and correction energy : -2.4219100039E+02 (Ha) --Entropy*kb*T : -5.4540048511E-05 (Ha) -Fermi level : 1.8450769594E+00 (Ha) -RMS force : 6.6521508693E-01 (Ha/Bohr) -Maximum force : 6.6521508693E-01 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 2.2634327581E+04 (GPa) -Maximum stress : 2.2712493688E+04 (GPa) -Time for stress calculation : 0.160 (sec) +-Entropy*kb*T : -5.4535957590E-05 (Ha) +Fermi level : 1.8450768921E+00 (Ha) +RMS force : 6.6518506566E-01 (Ha/Bohr) +Maximum force : 6.6518506566E-01 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 2.2634316292E+04 (GPa) +Maximum stress : 2.2712482161E+04 (GPa) +Time for stress calculation : 0.156 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.217 sec +Total walltime : 3.378 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic index e3184f09..f038b547 100644 --- a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.282922632964244E+02 +Total free energy (Ha): -2.282922634852139E+02 Atomic forces (Ha/Bohr): - 6.0609937457E-01 1.9384872967E-01 -1.9384872976E-01 - -6.0609937457E-01 -1.9384872967E-01 1.9384872976E-01 + 6.0607575838E-01 1.9383413875E-01 -1.9383413872E-01 + -6.0607575838E-01 -1.9383413875E-01 1.9383413872E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.3651436536E-01 + 6.4365903903E-01 Stress (GPa): - -2.2477995366E+04 3.5153699558E+00 -3.5153699191E+00 - 3.5153699558E+00 -2.2712493688E+04 -9.4449025391E+00 - -3.5153699191E+00 -9.4449025391E+00 -2.2712493688E+04 + -2.2477984556E+04 3.5106153015E+00 -3.5106152234E+00 + 3.5106153015E+00 -2.2712482161E+04 -9.4173621897E+00 + -3.5106152234E+00 -9.4173621897E+00 -2.2712482161E+04 diff --git a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.inpt b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.inpt index 99559bf5..6cd08938 100644 --- a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.inpt +++ b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.inpt @@ -13,9 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 -TOL_POISSON: 1e-8 -TOL_PSEUDOCHARGE: 1e-8 +TOL_SCF: 1e-6 # NSTATES: 10 KPOINT_GRID: 1 1 1 # KPOINT_SHIFT: 0 0 0.5 diff --git a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout index b18c92aa..98b294c3 100644 --- a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout +++ b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:59:00 2023 * +* Start time: Tue Sep 5 13:45:10 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker MIXING_PRECOND_MAG: none @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -61,6 +62,7 @@ Lattice vectors (Bohr): 0.284005200000000 2.840052000000000 0.000000000000000 0.000000000000000 0.000000000000000 2.840052000000000 Volume: 2.2678486634E+01 (Bohr^3) +Density: 4.9249318000E+00 (amu/Bohr^3), 5.5188160594E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -84,46 +86,48 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : Fe2_spin_scan_gamma/Fe_LDA.psp8 +Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.42 6.42 6.39 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 286.88 MB -Estimated memory per processor : 2.99 MB +Estimated total memory usage : 337.87 MB +Estimated memory per processor : 3.52 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571092664E+02 8.9186E-10 6.346E-01 2.973 -2 -1.1416152559E+02 7.1789E-10 4.122E-01 1.066 -3 -1.1415221452E+02 4.0708E-10 1.487E-01 0.999 -4 -1.1415451800E+02 7.9659E-11 1.717E-02 0.973 -5 -1.1415786102E+02 3.1635E-11 5.995E-03 0.991 -6 -1.1415800659E+02 8.8054E-12 1.385E-03 0.981 -7 -1.1415806471E+02 2.7249E-12 3.671E-04 0.972 -8 -1.1415806895E+02 1.4406E-12 1.770E-04 0.963 -9 -1.1415806944E+02 5.0626E-13 4.843E-05 0.959 -10 -1.1415806957E+02 1.9007E-13 1.597E-05 0.960 -11 -1.1415806977E+02 8.3489E-14 4.972E-06 0.953 -Total number of SCF: 11 +1 -1.1571092664E+02 8.9170E-10 1.944E-01 2.584 +2 -1.1416156135E+02 7.6544E-10 1.250E-01 0.946 +3 -1.1415222391E+02 3.4423E-10 4.562E-02 0.882 +4 -1.1415449937E+02 -3.0753E-11 5.408E-03 0.856 +5 -1.1415788487E+02 -3.2667E-11 1.855E-03 0.868 +6 -1.1415802287E+02 -1.9735E-11 5.449E-04 0.865 +7 -1.1415806287E+02 -6.0283E-12 1.275E-04 0.868 +8 -1.1415806865E+02 -1.8144E-12 6.370E-05 0.847 +9 -1.1415806903E+02 -2.0529E-13 2.087E-05 0.881 +10 -1.1415806942E+02 1.9195E-13 4.942E-06 0.864 +11 -1.1415806974E+02 1.7149E-13 2.489E-06 0.835 +12 -1.1415806980E+02 3.7654E-14 9.384E-07 0.842 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1415806977E+02 (Ha/atom) -Total free energy : -2.2831613954E+02 (Ha) -Band structure energy : 2.1146249763E+00 (Ha) -Exchange correlation energy : -3.1399231920E+01 (Ha) +Free energy per atom : -1.1415806980E+02 (Ha/atom) +Total free energy : -2.2831613960E+02 (Ha) +Band structure energy : 2.1146214380E+00 (Ha) +Exchange correlation energy : -3.1399232387E+01 (Ha) Self and correction energy : -2.4173788440E+02 (Ha) --Entropy*kb*T : -2.0094472653E-11 (Ha) -Fermi level : 1.8091109891E+00 (Ha) -RMS force : 9.5948637088E-01 (Ha/Bohr) -Maximum force : 9.5948637088E-01 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 2.2093225856E+04 (GPa) -Maximum stress : 2.2380154055E+04 (GPa) -Time for stress calculation : 0.373 (sec) +-Entropy*kb*T : -2.0090915716E-11 (Ha) +Fermi level : 1.8091110266E+00 (Ha) +RMS force : 9.5947866787E-01 (Ha/Bohr) +Maximum force : 9.5947866787E-01 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 2.2093232011E+04 (GPa) +Maximum stress : 2.2380163937E+04 (GPa) +Time for stress calculation : 0.245 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15.222 sec +Total walltime : 13.955 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refstatic b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refstatic index 12ee335b..b8a1b822 100644 --- a/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refstatic +++ b/tests/Fe2_spin_scan_gamma/high_accuracy/Fe2_spin_scan_gamma.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.283161395365052E+02 +Total free energy (Ha): -2.283161395996647E+02 Atomic forces (Ha/Bohr): - 8.0790283674E-01 3.7476363658E-01 -3.5701445208E-01 - -8.0790283674E-01 -3.7476363658E-01 3.5701445208E-01 + 8.0790613370E-01 3.7474468968E-01 -3.5700617752E-01 + -8.0790613370E-01 -3.7474468968E-01 3.5700617752E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + -2.4987485878E-07 + -4.5841147862E-08 Stress (GPa): - -2.1921296670E+04 1.3955462737E+03 -5.0860324698E+01 - 1.3955462737E+03 -2.1978226842E+04 -1.2648065194E+02 - -5.0860324698E+01 -1.2648065194E+02 -2.2380154055E+04 + -2.1921300432E+04 1.3955449600E+03 -5.0859774222E+01 + 1.3955449600E+03 -2.1978231665E+04 -1.2648018205E+02 + -5.0859774222E+01 -1.2648018205E+02 -2.2380163937E+04 diff --git a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.inpt b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.inpt index d0fdbe24..5b70be5e 100644 --- a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.inpt +++ b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.inpt @@ -13,12 +13,9 @@ BC: P P P EXCHANGE_CORRELATION: SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 -TOL_POISSON: 1e-8 -TOL_PSEUDOCHARGE: 1e-8 +TOL_SCF: 1e-6 # NSTATES: 10 KPOINT_GRID: 1 1 1 -# KPOINT_SHIFT: 0 0 0.5 MIXING_VARIABLE: potential MIXING_PRECOND: kerker PRINT_FORCES: 1 diff --git a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout index 57fb7a50..105f4f3b 100644 --- a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout +++ b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:41:30 2023 * +* Start time: Tue Sep 5 11:57:50 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker MIXING_PRECOND_MAG: none @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -61,6 +62,7 @@ Lattice vectors (Bohr): 0.284005200000000 2.840052000000000 0.000000000000000 0.000000000000000 0.000000000000000 2.840052000000000 Volume: 2.2678486634E+01 (Bohr^3) +Density: 4.9249318000E+00 (amu/Bohr^3), 5.5188160594E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -84,45 +86,48 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : Fe2_spin_scan_gamma/Fe_LDA.psp8 -Pseudocharge radii of atom type 1 : 6.50 6.50 6.46 (x, y, z dir) +Atomic mass : 55.845 +Pseudocharge radii of atom type 1 : 6.59 6.59 6.56 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 63.26 MB -Estimated memory per processor : 1.32 MB +Estimated total memory usage : 74.52 MB +Estimated memory per processor : 1.55 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1571204907E+02 2.5805E-08 5.433E-01 1.007 -2 -1.1416113612E+02 2.3585E-08 3.472E-01 0.336 -3 -1.1415213872E+02 1.5099E-08 1.191E-01 0.322 -4 -1.1415478645E+02 3.7033E-09 1.291E-02 0.316 -5 -1.1415757261E+02 1.1676E-09 3.021E-03 0.315 -6 -1.1415782672E+02 4.8199E-10 1.104E-03 0.314 -7 -1.1415785978E+02 1.2276E-10 1.723E-04 0.327 -8 -1.1415786767E+02 8.0249E-11 9.984E-05 0.310 -9 -1.1415786724E+02 2.2609E-11 2.129E-05 0.310 -10 -1.1415786766E+02 1.0761E-11 7.565E-06 0.306 -Total number of SCF: 10 +1 -1.1571204910E+02 1.3367E-09 1.581E-01 0.852 +2 -1.1416117797E+02 1.1483E-09 9.846E-02 0.301 +3 -1.1415215095E+02 5.0300E-10 3.419E-02 0.286 +4 -1.1415476735E+02 -3.2361E-11 3.837E-03 0.277 +5 -1.1415759638E+02 -4.9112E-11 9.508E-04 0.280 +6 -1.1415783379E+02 -2.9050E-11 3.980E-04 0.277 +7 -1.1415785646E+02 -6.4926E-12 6.618E-05 0.278 +8 -1.1415786729E+02 -1.3750E-12 3.124E-05 0.273 +9 -1.1415786688E+02 1.4668E-13 9.547E-06 0.274 +10 -1.1415786761E+02 3.2643E-13 2.975E-06 0.272 +11 -1.1415786764E+02 2.1016E-13 1.309E-06 0.269 +12 -1.1415786774E+02 9.2380E-14 7.450E-07 0.291 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1415786766E+02 (Ha/atom) -Total free energy : -2.2831573531E+02 (Ha) -Band structure energy : 2.1159822900E+00 (Ha) -Exchange correlation energy : -3.1398406932E+01 (Ha) -Self and correction energy : -2.4173788380E+02 (Ha) --Entropy*kb*T : -4.9458384163E-10 (Ha) -Fermi level : 2.1076013118E+00 (Ha) -RMS force : 9.5909977503E-01 (Ha/Bohr) -Maximum force : 9.5909977503E-01 (Ha/Bohr) -Time for force calculation : 0.049 (sec) -Pressure : 2.2091835549E+04 (GPa) -Maximum stress : 2.2380745784E+04 (GPa) -Time for stress calculation : 0.276 (sec) +Free energy per atom : -1.1415786774E+02 (Ha/atom) +Total free energy : -2.2831573549E+02 (Ha) +Band structure energy : 2.1159759177E+00 (Ha) +Exchange correlation energy : -3.1398407760E+01 (Ha) +Self and correction energy : -2.4173788382E+02 (Ha) +-Entropy*kb*T : -2.9576734665E-11 (Ha) +Fermi level : 1.8084950900E+00 (Ha) +RMS force : 9.5908926901E-01 (Ha/Bohr) +Maximum force : 9.5908926901E-01 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 2.2091877816E+04 (GPa) +Maximum stress : 2.2380756205E+04 (GPa) +Time for stress calculation : 0.188 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.145 sec +Total walltime : 4.553 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic index 9d41687a..2f174641 100644 --- a/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic +++ b/tests/Fe2_spin_scan_gamma/standard/Fe2_spin_scan_gamma.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.283157353113279E+02 +Total free energy (Ha): -2.283157354893115E+02 Atomic forces (Ha/Bohr): - 8.0738249305E-01 3.7399117306E-01 -3.5796157735E-01 - -8.0738249305E-01 -3.7399117306E-01 3.5796157735E-01 + 8.0738566101E-01 3.7396713850E-01 -3.5795139285E-01 + -8.0738566101E-01 -3.7396713850E-01 3.5795139285E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + -2.3462431222E-07 + -2.8238392377E-07 Stress (GPa): - -2.1918863425E+04 1.3932450782E+03 -5.1023512490E+01 - 1.3932450782E+03 -2.1975897437E+04 -1.2676410947E+02 - -5.1023512490E+01 -1.2676410947E+02 -2.2380745784E+04 + -2.1918921014E+04 1.3932483369E+03 -5.1023449970E+01 + 1.3932483369E+03 -2.1975956231E+04 -1.2676369664E+02 + -5.1023449970E+01 -1.2676369664E+02 -2.2380756205E+04 diff --git a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.inpt b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.inpt index e46a94f6..a350e772 100644 --- a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.inpt +++ b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 4 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout index 5c343bd9..7699979b 100644 --- a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout +++ b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:59:16 2023 * +* Start time: Tue Sep 5 13:45:25 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -61,6 +62,7 @@ Lattice vectors (Bohr): 0.000000000000000 2.840052000000000 0.000000000000000 0.000000000000000 0.000000000000000 2.840052000000000 Volume: 2.2907562257E+01 (Bohr^3) +Density: 4.8756824820E+00 (amu/Bohr^3), 5.4636278988E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,49 +84,52 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : Fe2_spin_scan_kpt/Fe_LDA.psp8 +Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.33 6.33 6.33 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 2.89 GB -Estimated memory per processor : 30.83 MB +Estimated total memory usage : 3.44 GB +Estimated memory per processor : 36.70 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1576268178E+02 6.6667E-01 6.266E-01 24.836 -2 -1.1406887524E+02 6.6195E-01 3.977E-01 9.465 -3 -1.1405451062E+02 6.6667E-01 1.218E-01 8.862 -4 -1.1405994442E+02 6.6667E-01 2.229E-02 8.872 -5 -1.1406392524E+02 6.6667E-01 6.527E-03 8.878 -6 -1.1406423545E+02 6.6667E-01 2.584E-03 8.861 -7 -1.1406434129E+02 6.6667E-01 7.167E-04 8.859 -8 -1.1406439410E+02 6.6667E-01 4.314E-04 8.887 -9 -1.1406440634E+02 6.6667E-01 1.603E-04 8.883 -10 -1.1406441913E+02 6.6667E-01 1.219E-04 8.885 -11 -1.1406441501E+02 6.6667E-01 5.343E-05 10.523 -12 -1.1406441874E+02 6.6667E-01 3.772E-05 8.864 -13 -1.1406441838E+02 6.6667E-01 1.660E-05 8.864 -14 -1.1406441845E+02 6.6667E-01 7.277E-06 8.862 -Total number of SCF: 14 +1 -1.1576268178E+02 6.6667E-01 1.842E-01 22.275 +2 -1.1406887916E+02 6.6294E-01 1.109E-01 8.221 +3 -1.1405453439E+02 6.6667E-01 3.469E-02 7.758 +4 -1.1405991093E+02 6.6667E-01 6.402E-03 7.725 +5 -1.1406398624E+02 6.6667E-01 2.018E-03 7.758 +6 -1.1406424523E+02 6.6667E-01 8.504E-04 7.727 +7 -1.1406433073E+02 6.6667E-01 2.402E-04 7.730 +8 -1.1406438791E+02 6.6667E-01 1.285E-04 7.744 +9 -1.1406440543E+02 6.6667E-01 5.342E-05 7.736 +10 -1.1406441699E+02 6.6667E-01 3.482E-05 8.451 +11 -1.1406441512E+02 6.6667E-01 1.777E-05 7.730 +12 -1.1406441944E+02 6.6667E-01 1.160E-05 7.727 +13 -1.1406441802E+02 6.6667E-01 4.986E-06 7.771 +14 -1.1406441863E+02 6.6667E-01 1.869E-06 7.771 +15 -1.1406441856E+02 6.6667E-01 1.238E-06 7.719 +16 -1.1406441848E+02 6.6667E-01 5.643E-07 8.426 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1406441845E+02 (Ha/atom) -Total free energy : -2.2812883691E+02 (Ha) -Band structure energy : 2.6904951386E+00 (Ha) -Exchange correlation energy : -3.1016781650E+01 (Ha) +Free energy per atom : -1.1406441848E+02 (Ha/atom) +Total free energy : -2.2812883696E+02 (Ha) +Band structure energy : 2.6904954350E+00 (Ha) +Exchange correlation energy : -3.1016781574E+01 (Ha) Self and correction energy : -2.4219100594E+02 (Ha) --Entropy*kb*T : -7.0170940410E-05 (Ha) -Fermi level : 1.8537283684E+00 (Ha) -RMS force : 6.6920867789E-01 (Ha/Bohr) -Maximum force : 6.6920867789E-01 (Ha/Bohr) -Time for force calculation : 0.168 (sec) -Pressure : 2.2592304584E+04 (GPa) -Maximum stress : 2.2631365387E+04 (GPa) -Time for stress calculation : 0.525 (sec) +-Entropy*kb*T : -7.0164784610E-05 (Ha) +Fermi level : 1.8537280197E+00 (Ha) +RMS force : 6.6920868574E-01 (Ha/Bohr) +Maximum force : 6.6920868574E-01 (Ha/Bohr) +Time for force calculation : 0.180 (sec) +Pressure : 2.2592303389E+04 (GPa) +Maximum stress : 2.2631358916E+04 (GPa) +Time for stress calculation : 0.399 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 143.881 sec +Total walltime : 141.354 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refstatic b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refstatic index c221e0e8..c1609b8b 100644 --- a/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refstatic +++ b/tests/Fe2_spin_scan_kpt/high_accuracy/Fe2_spin_scan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.281288369073837E+02 +Total free energy (Ha): -2.281288369630702E+02 Atomic forces (Ha/Bohr): - 6.1172729659E-01 1.9187238776E-01 -1.9187223873E-01 - -6.1172729659E-01 -1.9187238776E-01 1.9187223873E-01 + 6.1172792394E-01 1.9187133909E-01 -1.9187131462E-01 + -6.1172792394E-01 -1.9187133909E-01 1.9187131462E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.5880590772E-01 + 6.5809745917E-01 Stress (GPa): - -2.2514182982E+04 1.5798903442E+01 -1.5798887403E+01 - 1.5798903442E+01 -2.2631365381E+04 -3.6720498042E+01 - -1.5798887403E+01 -3.6720498042E+01 -2.2631365387E+04 + -2.2514192366E+04 1.5798543106E+01 -1.5798468404E+01 + 1.5798543106E+01 -2.2631358887E+04 -3.6738868143E+01 + -1.5798468404E+01 -3.6738868143E+01 -2.2631358916E+04 diff --git a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.inpt b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.inpt index 34123702..27f84856 100644 --- a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.inpt +++ b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.inpt @@ -13,7 +13,7 @@ BC: P P P EXCHANGE_CORRELATION: SCAN ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 # MAXIT_SCF: 4 TOL_POISSON: 1e-8 TOL_PSEUDOCHARGE: 1e-8 diff --git a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout index 14b0f32f..9d382bc5 100644 --- a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout +++ b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:41:38 2023 * +* Start time: Tue Sep 5 11:57:58 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,7 +27,7 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 @@ -45,6 +45,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -61,6 +62,7 @@ Lattice vectors (Bohr): 0.000000000000000 2.840052000000000 0.000000000000000 0.000000000000000 0.000000000000000 2.840052000000000 Volume: 2.2907562257E+01 (Bohr^3) +Density: 4.8756824820E+00 (amu/Bohr^3), 5.4636278988E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,49 +84,52 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : Fe2_spin_scan_kpt/Fe_LDA.psp8 +Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.46 6.46 6.46 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 652.75 MB -Estimated memory per processor : 13.60 MB +Estimated total memory usage : 776.98 MB +Estimated memory per processor : 16.19 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1576250001E+02 6.6667E-01 5.530E-01 4.608 -2 -1.1406685493E+02 6.6168E-01 3.495E-01 2.131 -3 -1.1405426772E+02 6.6667E-01 1.050E-01 1.994 -4 -1.1405995661E+02 6.6667E-01 1.775E-02 2.123 -5 -1.1406365768E+02 6.6667E-01 5.209E-03 1.991 -6 -1.1406405328E+02 6.6667E-01 2.413E-03 1.997 -7 -1.1406413688E+02 6.6667E-01 6.107E-04 1.994 -8 -1.1406421792E+02 6.6667E-01 3.748E-04 1.995 -9 -1.1406422164E+02 6.6667E-01 1.445E-04 1.992 -10 -1.1406423798E+02 6.6667E-01 1.202E-04 2.000 -11 -1.1406423126E+02 6.6667E-01 4.326E-05 1.995 -12 -1.1406423584E+02 6.6667E-01 3.366E-05 1.998 -13 -1.1406423585E+02 6.6667E-01 1.409E-05 1.991 -14 -1.1406423552E+02 6.6667E-01 9.421E-06 1.991 -Total number of SCF: 14 +1 -1.1576250001E+02 6.6667E-01 1.582E-01 3.929 +2 -1.1406685703E+02 6.6272E-01 9.259E-02 1.774 +3 -1.1405431199E+02 6.6667E-01 2.848E-02 1.699 +4 -1.1405991253E+02 6.6667E-01 4.896E-03 1.667 +5 -1.1406371359E+02 6.6667E-01 1.560E-03 1.671 +6 -1.1406406103E+02 6.6667E-01 7.681E-04 1.664 +7 -1.1406412141E+02 6.6667E-01 1.953E-04 1.666 +8 -1.1406421138E+02 6.6667E-01 9.892E-05 1.656 +9 -1.1406422158E+02 6.6667E-01 4.656E-05 1.677 +10 -1.1406423606E+02 6.6667E-01 2.911E-05 1.658 +11 -1.1406423103E+02 6.6667E-01 1.494E-05 1.682 +12 -1.1406423665E+02 6.6667E-01 7.556E-06 1.661 +13 -1.1406423546E+02 6.6667E-01 3.258E-06 1.691 +14 -1.1406423569E+02 6.6667E-01 3.246E-06 1.660 +15 -1.1406423539E+02 6.6667E-01 1.731E-06 1.706 +16 -1.1406423538E+02 6.6667E-01 8.978E-07 1.655 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1406423552E+02 (Ha/atom) -Total free energy : -2.2812847103E+02 (Ha) -Band structure energy : 2.6945679415E+00 (Ha) -Exchange correlation energy : -3.1016048927E+01 (Ha) +Free energy per atom : -1.1406423538E+02 (Ha/atom) +Total free energy : -2.2812847076E+02 (Ha) +Band structure energy : 2.6945735614E+00 (Ha) +Exchange correlation energy : -3.1016048236E+01 (Ha) Self and correction energy : -2.4219100796E+02 (Ha) --Entropy*kb*T : -6.8905561827E-05 (Ha) -Fermi level : 1.8533791755E+00 (Ha) -RMS force : 6.6905240024E-01 (Ha/Bohr) -Maximum force : 6.6905240024E-01 (Ha/Bohr) -Time for force calculation : 0.068 (sec) -Pressure : 2.2592401265E+04 (GPa) -Maximum stress : 2.2631834170E+04 (GPa) -Time for stress calculation : 0.262 (sec) +-Entropy*kb*T : -6.8903868985E-05 (Ha) +Fermi level : 1.8533782213E+00 (Ha) +RMS force : 6.6906421952E-01 (Ha/Bohr) +Maximum force : 6.6906421952E-01 (Ha/Bohr) +Time for force calculation : 0.057 (sec) +Pressure : 2.2592388852E+04 (GPa) +Maximum stress : 2.2631812200E+04 (GPa) +Time for stress calculation : 0.204 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 31.810 sec +Total walltime : 29.531 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refstatic b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refstatic index 4ca50fda..55098a53 100644 --- a/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refstatic +++ b/tests/Fe2_spin_scan_kpt/standard/Fe2_spin_scan_kpt.refstatic @@ -4,11 +4,14 @@ Fractional coordinates of Fe: 0.0000000000 0.0000000000 0.0000000000 0.5200000000 0.5100000000 0.4900000000 -Total free energy (Ha): -2.281284710304733E+02 +Total free energy (Ha): -2.281284707592004E+02 Atomic forces (Ha/Bohr): - 6.1171517367E-01 1.9161897481E-01 -1.9161896840E-01 - -6.1171517367E-01 -1.9161897481E-01 1.9161896840E-01 + 6.1172649355E-01 1.9162153822E-01 -1.9162153593E-01 + -6.1172649355E-01 -1.9162153822E-01 1.9162153593E-01 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.0052354515E-01 + 6.0591493981E-01 Stress (GPa): - -2.2513535458E+04 1.6222819780E+01 -1.6222828237E+01 - 1.6222819780E+01 -2.2631834170E+04 -3.6352255745E+01 - -1.6222828237E+01 -3.6352255745E+01 -2.2631834166E+04 + -2.2513542157E+04 1.6218207516E+01 -1.6218206854E+01 + 1.6218207516E+01 -2.2631812200E+04 -3.6362120130E+01 + -1.6218206854E+01 -3.6362120130E+01 -2.2631812199E+04 diff --git a/tests/Fe3_noncollinear/Fe.psp8 b/tests/Fe3_noncollinear/Fe.psp8 new file mode 100644 index 00000000..b91c7ee5 --- /dev/null +++ b/tests/Fe3_noncollinear/Fe.psp8 @@ -0,0 +1,4873 @@ +Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719 +26.0000 16.0000 180420 zatom,zion,pspd +8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well +5.99000000 3.00000000 0.00000000 rchrg fchrg qchrg +2 4 2 0 nproj +3 1 extension_switch +4 3 0 nprojso +0 1.4647941910597E+00 1.0168092022082E+01 +1 0.0000000000000E+00 2.2269380783868E-10 8.4388052101758E-13 +2 1.0000000000000E-02 -2.8517823244248E-02 9.4993582653950E-02 +3 2.0000000000000E-02 -5.6781912326236E-02 1.8969918201095E-01 +4 3.0000000000000E-02 -8.4539952816136E-02 2.8382980920857E-01 +5 4.0000000000000E-02 -1.1154246132547E-01 3.7710046123367E-01 +6 5.0000000000000E-02 -1.3754418002561E-01 4.6922910629713E-01 +7 6.0000000000000E-02 -1.6230544612163E-01 5.5993766014683E-01 +8 7.0000000000000E-02 -1.8559352819581E-01 6.4895295029625E-01 +9 8.0000000000000E-02 -2.0718392155752E-01 7.3600766514478E-01 +10 9.0000000000000E-02 -2.2686159501242E-01 8.2084128496681E-01 +11 1.0000000000000E-01 -2.4442218179098E-01 9.0320099174889E-01 +12 1.1000000000000E-01 -2.5967310775251E-01 9.8284255486009E-01 +13 1.2000000000000E-01 -2.7243465040445E-01 1.0595311895510E+00 +14 1.3000000000000E-01 -2.8254092274362E-01 1.1330423852924E+00 +15 1.4000000000000E-01 -2.8984077643405E-01 1.2031627009874E+00 +16 1.5000000000000E-01 -2.9419861938153E-01 1.2696905241222E+00 +17 1.6000000000000E-01 -2.9549514334371E-01 1.3324367909611E+00 +18 1.7000000000000E-01 -2.9362795782282E-01 1.3912256649432E+00 +19 1.8000000000000E-01 -2.8851212712124E-01 1.4458951705038E+00 +20 1.9000000000000E-01 -2.8008060809357E-01 1.4962977796191E+00 +21 2.0000000000000E-01 -2.6828458679719E-01 1.5423009484689E+00 +22 2.1000000000000E-01 -2.5309371292225E-01 1.5837876017179E+00 +23 2.2000000000000E-01 -2.3449623156477E-01 1.6206565620429E+00 +24 2.3000000000000E-01 -2.1249901258913E-01 1.6528229226763E+00 +25 2.4000000000000E-01 -1.8712747850153E-01 1.6802183608960E+00 +26 2.5000000000000E-01 -1.5842543241948E-01 1.7027913905710E+00 +27 2.6000000000000E-01 -1.2645478836715E-01 1.7205075520683E+00 +28 2.7000000000000E-01 -9.1295206748181E-02 1.7333495380427E+00 +29 2.8000000000000E-01 -5.3043638439397E-02 1.7413172538620E+00 +30 2.9000000000000E-01 -1.1813781506137E-02 1.7444278116678E+00 +31 3.0000000000000E-01 3.2264544942447E-02 1.7427154573407E+00 +32 3.1000000000000E-01 7.9046104766738E-02 1.7362314299126E+00 +33 3.2000000000000E-01 1.2837102126374E-01 1.7250437532651E+00 +34 3.3000000000000E-01 1.8006562030187E-01 1.7092369602533E+00 +35 3.4000000000000E-01 2.3394333402289E-01 1.6889117497107E+00 +36 3.5000000000000E-01 2.8980565875602E-01 1.6641845771075E+00 +37 3.6000000000000E-01 3.4744316059457E-01 1.6351871799643E+00 +38 3.7000000000000E-01 4.0663652195618E-01 1.6020660394493E+00 +39 3.8000000000000E-01 4.6715762238035E-01 1.5649817799159E+00 +40 3.9000000000000E-01 5.2877064681471E-01 1.5241085084682E+00 +41 4.0000000000000E-01 5.9123321470211E-01 1.4796330969600E+00 +42 4.1000000000000E-01 6.5429752330282E-01 1.4317544091508E+00 +43 4.2000000000000E-01 7.1771149886775E-01 1.3806824760470E+00 +44 4.3000000000000E-01 7.8121994951690E-01 1.3266376227499E+00 +45 4.4000000000000E-01 8.4456571396679E-01 1.2698495504100E+00 +46 4.5000000000000E-01 9.0749080058919E-01 1.2105563771490E+00 +47 4.6000000000000E-01 9.6973751166318E-01 1.1490036420524E+00 +48 4.7000000000000E-01 1.0310495480996E+00 1.0854432765576E+00 +49 4.8000000000000E-01 1.0911730903625E+00 1.0201325477584E+00 +50 4.9000000000000E-01 1.1498578517832E+00 9.5333297832147E-01 +51 5.0000000000000E-01 1.2068581009447E+00 8.8530924785709E-01 +52 5.1000000000000E-01 1.2619336503087E+00 8.1632808070535E-01 +53 5.2000000000000E-01 1.3148508087486E+00 7.4665712519160E-01 +54 5.3000000000000E-01 1.3653832961373E+00 6.7656382946775E-01 +55 5.4000000000000E-01 1.4133131186033E+00 6.0631431908951E-01 +56 5.5000000000000E-01 1.4584314035195E+00 5.3617228148477E-01 +57 5.6000000000000E-01 1.5005391936954E+00 4.6639786244361E-01 +58 5.7000000000000E-01 1.5394482006261E+00 3.9724657970755E-01 +59 5.8000000000000E-01 1.5749815169774E+00 3.2896825865483E-01 +60 5.9000000000000E-01 1.6069742887719E+00 2.6180599497001E-01 +61 6.0000000000000E-01 1.6352743479657E+00 1.9599514905276E-01 +62 6.1000000000000E-01 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0.0000000000000E+00 +587 5.8600000000000E+00 1.7198166017798E-03 1.7197608293905E-03 0.0000000000000E+00 +588 5.8700000000000E+00 1.6955981822509E-03 1.6955426245766E-03 0.0000000000000E+00 +589 5.8800000000000E+00 1.6717203528758E-03 1.6716650154360E-03 0.0000000000000E+00 +590 5.8900000000000E+00 1.6481783174654E-03 1.6481232055778E-03 0.0000000000000E+00 +591 5.9000000000000E+00 1.6249673477327E-03 1.6249124665180E-03 0.0000000000000E+00 +592 5.9100000000000E+00 1.6020827823622E-03 1.6020281367483E-03 0.0000000000000E+00 +593 5.9200000000000E+00 1.5795200260177E-03 1.5794656207442E-03 0.0000000000000E+00 +594 5.9300000000000E+00 1.5572745484104E-03 1.5572203880330E-03 0.0000000000000E+00 +595 5.9400000000000E+00 1.5353418833712E-03 1.5352879722659E-03 0.0000000000000E+00 +596 5.9500000000000E+00 1.5137176279359E-03 1.5136639703031E-03 0.0000000000000E+00 +597 5.9600000000000E+00 1.4923974414430E-03 1.4923440413117E-03 0.0000000000000E+00 +598 5.9700000000000E+00 1.4713770446328E-03 1.4713239058646E-03 0.0000000000000E+00 +599 5.9800000000000E+00 1.4506522188070E-03 1.4505993451000E-03 0.0000000000000E+00 +600 5.9900000000000E+00 1.4302188049331E-03 1.4301661998255E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#relativistic version 3.3.0 09/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +#Echo of input data for oncvpsp-3.3.0 +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Fe 26.00 3 4 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 6.00 +4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.25000 -3.45430 3 7 9.40000 +1 1.20000 -2.18733 3 7 9.40000 +2 1.55000 -0.27358 3 7 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.10000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.25983 +1 2 2.13915 +2 2 0.79777 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 3.00000 1.70000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-24.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.inpt b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.inpt new file mode 100644 index 00000000..545a37a7 --- /dev/null +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.inpt @@ -0,0 +1,14 @@ +LATVEC_SCALE: 20 16 16 +MESH_SPACING: 0.4 +FD_ORDER: 12 +BC: D D D +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.001 +SPIN_TYP: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_SCF: 1.00E-04 +TOL_POISSON: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.ion b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.ion new file mode 100644 index 00000000..8d71efd6 --- /dev/null +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.ion @@ -0,0 +1,12 @@ +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 3 # number of atoms of this type +PSEUDO_POT: ../Fe.psp8 +COORD: # coordinates follows +6.3 8 8 +10 8 8 +13.7 8 8 + +SPIN: + -3 0 0.3 + 0 0 1.3 + 3 0 0.3 \ No newline at end of file diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout new file mode 100644 index 00000000..d7cfd69b --- /dev/null +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refout @@ -0,0 +1,166 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:51:33 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 20 16 16 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 50 40 40 +FD_ORDER: 12 +BC: D D D +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.001 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 66 +CHEB_DEGREE: 20 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: none +TOL_PRECOND: 1.60E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 6 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Fe3_noncollinear/temp_run/Fe3_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +20.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 16.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 16.000000000000000 +Volume: 5.1200000000E+03 (Bohr^3) +Density: 3.2721679687E-02 (amu/Bohr^3), 3.6667498898E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 24 +NP_DOMAIN_PARAL: 2 1 2 +NP_DOMAIN_PHI_PARAL: 6 4 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.4 (Bohr) +Output printed to : Fe3_noncollinear/temp_run/Fe3_noncollinear.out +Total number of atom types : 1 +Total number of atoms : 3 +Total number of electrons : 48 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : Fe3_noncollinear/Fe.psp8 +Atomic mass : 55.845 +Pseudocharge radii of atom type 1 : 8.00 8.00 8.00 (x, y, z dir) +Number of atoms of type 1 : 3 +Estimated total memory usage : 637.90 MB +Estimated memory per processor : 6.64 MB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.2539543655E+02 7.7549E+00, 1.5337E-02, -2.2968E-04, 2.0641E+00 9.800E-02 1.065 +2 -1.2554053730E+02 1.6609E+00, 3.3584E-04, -8.3845E-05, 6.8623E-02 2.643E-01 0.210 +3 -1.2534536999E+02 7.8698E+00, -2.6430E-03, -1.3943E-06, 1.5433E+00 4.880E-02 0.186 +4 -1.2534108661E+02 7.5449E+00, 1.1392E-02, 3.0716E-05, 1.7616E+00 3.249E-02 0.181 +5 -1.2534220253E+02 8.1570E+00, -4.8679E-02, 5.9155E-05, 1.7783E+00 2.770E-02 0.185 +6 -1.2534409652E+02 8.3471E+00, 3.9767E-01, 1.1405E-04, 1.9806E+00 3.020E-02 0.184 +7 -1.2534302334E+02 8.3424E+00, -9.2059E-02, 8.8356E-05, 1.8914E+00 1.178E-02 0.185 +8 -1.2534314539E+02 8.3695E+00, -4.1780E-03, 1.8713E-04, 1.9093E+00 6.028E-03 0.186 +9 -1.2534325144E+02 8.4510E+00, 2.4253E-04, 1.0837E-04, 1.9566E+00 5.467E-03 0.229 +10 -1.2534332791E+02 8.5472E+00, 3.3215E-03, 2.0042E-04, 2.0184E+00 5.408E-03 0.183 +11 -1.2534344440E+02 8.7095E+00, -2.6456E-03, 9.0719E-05, 2.1666E+00 5.767E-03 0.181 +12 -1.2534342212E+02 8.7473E+00, 1.6589E-02, 1.8890E-04, 2.1879E+00 4.109E-03 0.217 +13 -1.2534346619E+02 8.7804E+00, 9.3467E-04, 2.0688E-04, 2.1905E+00 1.867E-03 0.181 +14 -1.2534347532E+02 8.7797E+00, 5.5378E-03, 2.0728E-04, 2.1959E+00 1.943E-03 0.182 +15 -1.2534346191E+02 8.7724E+00, -4.4055E-03, 2.1336E-04, 2.1911E+00 2.146E-03 0.180 +16 -1.2534345128E+02 8.7841E+00, 1.3541E-02, 2.2738E-04, 2.1911E+00 1.770E-03 0.180 +17 -1.2534342652E+02 8.7921E+00, -2.9237E-03, 2.4315E-04, 2.1930E+00 1.574E-03 0.182 +18 -1.2534342605E+02 8.8089E+00, -9.1705E-03, 1.9984E-04, 2.2246E+00 1.248E-03 0.180 +19 -1.2534342794E+02 8.8037E+00, -9.4162E-03, 1.9668E-04, 2.2210E+00 1.187E-03 0.181 +20 -1.2534342728E+02 8.8017E+00, -1.0166E-02, 1.9643E-04, 2.2202E+00 1.184E-03 0.182 +21 -1.2534342524E+02 8.8065E+00, -7.0079E-03, 9.3919E-05, 2.2236E+00 1.125E-03 0.179 +22 -1.2534341890E+02 8.8015E+00, -8.1598E-03, 3.9104E-05, 2.2228E+00 1.228E-03 0.180 +23 -1.2534342139E+02 8.8064E+00, -1.2153E-02, 1.5643E-04, 2.2273E+00 1.223E-03 0.182 +24 -1.2534344031E+02 8.8105E+00, -6.0490E-03, 3.6444E-04, 2.2286E+00 1.179E-03 0.180 +25 -1.2534342956E+02 8.8115E+00, 1.6833E-03, 3.5854E-04, 2.2285E+00 1.029E-03 0.181 +26 -1.2534342365E+02 8.8132E+00, -5.0287E-03, 2.4799E-04, 2.2265E+00 1.025E-03 0.179 +27 -1.2534343078E+02 8.8091E+00, -9.2022E-03, 1.3675E-04, 2.2236E+00 1.194E-03 0.181 +28 -1.2534343092E+02 8.8272E+00, -2.6843E-03, 1.4570E-04, 2.2223E+00 9.708E-04 0.180 +29 -1.2534343271E+02 8.8220E+00, 6.5102E-03, 3.8533E-04, 2.2287E+00 6.424E-04 0.183 +30 -1.2534343685E+02 8.8251E+00, 5.7243E-03, 2.6362E-05, 2.2386E+00 6.488E-04 0.180 +31 -1.2534343916E+02 8.8286E+00, 8.9295E-03, 6.6102E-05, 2.2469E+00 4.345E-04 0.180 +32 -1.2534343749E+02 8.8341E+00, 6.9492E-03, 5.4216E-04, 2.2539E+00 3.023E-04 0.180 +33 -1.2534343682E+02 8.8324E+00, 7.3161E-03, -1.0164E-04, 2.2558E+00 2.801E-04 0.178 +34 -1.2534343734E+02 8.8319E+00, 7.6868E-03, 6.9854E-04, 2.2568E+00 2.906E-04 0.181 +35 -1.2534343555E+02 8.8314E+00, 1.0148E-02, 1.2283E-03, 2.2569E+00 2.955E-04 0.179 +36 -1.2534343549E+02 8.8306E+00, 8.4531E-03, 1.1575E-03, 2.2586E+00 2.652E-04 0.181 +37 -1.2534343580E+02 8.8317E+00, 1.1614E-02, 9.7498E-04, 2.2603E+00 3.818E-04 0.178 +38 -1.2534343518E+02 8.8315E+00, 1.0950E-02, 1.0220E-03, 2.2607E+00 3.338E-04 0.180 +39 -1.2534343558E+02 8.8307E+00, 1.0257E-02, 1.2071E-03, 2.2611E+00 2.983E-04 0.179 +40 -1.2534343593E+02 8.8303E+00, 1.0472E-02, 1.2337E-03, 2.2609E+00 3.061E-04 0.178 +41 -1.2534343485E+02 8.8305E+00, 1.0458E-02, 7.7192E-04, 2.2599E+00 2.837E-04 0.177 +42 -1.2534343453E+02 8.8313E+00, 7.6372E-03, 8.0295E-04, 2.2602E+00 2.726E-04 0.179 +43 -1.2534343606E+02 8.8282E+00, 8.2087E-03, -4.8483E-04, 2.2602E+00 1.694E-04 0.179 +44 -1.2534343546E+02 8.8272E+00, 6.0424E-03, 4.3663E-04, 2.2603E+00 9.981E-05 0.179 +Total number of SCF: 44 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.2534343546E+02 (Ha/atom) +Total free energy : -3.7603030637E+02 (Ha) +Band structure energy : -6.3272711537E+01 (Ha) +Exchange correlation energy : -5.3256098393E+01 (Ha) +Self and correction energy : -5.4265347439E+02 (Ha) +-Entropy*kb*T : -1.0486338899E-10 (Ha) +Fermi level : -1.3971662805E-01 (Ha) +RMS force : 1.0976671847E-01 (Ha/Bohr) +Maximum force : 1.6431527818E-01 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 9.352 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic new file mode 100644 index 00000000..884a59c4 --- /dev/null +++ b/tests/Fe3_noncollinear/high_accuracy/Fe3_noncollinear.refstatic @@ -0,0 +1,16 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.3150000000 0.5000000000 0.5000000000 + 0.5000000000 0.5000000000 0.5000000000 + 0.6850000000 0.5000000000 0.5000000000 +Total free energy (Ha): -3.760303063746743E+02 +Atomic forces (Ha/Bohr): + 1.6426911402E-01 -1.2061584858E-06 -3.5597791009E-04 + 4.5774273045E-05 -2.9028062094E-06 7.1390561384E-04 + -1.6431488830E-01 4.1089646952E-06 -3.5792770376E-04 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + -1.8568376717E+00 -2.5458714701E-05 2.1608932314E-01 + -7.0834558769E-03 -1.1813074788E-04 8.6208619444E-01 + 1.7515790505E+00 -6.4884816283E-05 1.8235002966E-01 diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.inpt b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.inpt new file mode 100644 index 00000000..10799630 --- /dev/null +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.inpt @@ -0,0 +1,14 @@ +LATVEC_SCALE: 20 16 16 +MESH_SPACING: 0.5 +FD_ORDER: 12 +BC: D D D +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.001 +SPIN_TYP: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_SCF: 1.00E-04 +TOL_POISSON: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.ion b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.ion new file mode 100644 index 00000000..8d71efd6 --- /dev/null +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.ion @@ -0,0 +1,12 @@ +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 3 # number of atoms of this type +PSEUDO_POT: ../Fe.psp8 +COORD: # coordinates follows +6.3 8 8 +10 8 8 +13.7 8 8 + +SPIN: + -3 0 0.3 + 0 0 1.3 + 3 0 0.3 \ No newline at end of file diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout new file mode 100644 index 00000000..5963571a --- /dev/null +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refout @@ -0,0 +1,139 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:49:35 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 20 16 16 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 40 32 32 +FD_ORDER: 12 +BC: D D D +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.001 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 66 +CHEB_DEGREE: 17 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 0 +CALC_PRES: 0 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-04 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: none +TOL_PRECOND: 2.50E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 6 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Fe3_noncollinear/temp_run/Fe3_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +20.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 16.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 16.000000000000000 +Volume: 5.1200000000E+03 (Bohr^3) +Density: 3.2721679687E-02 (amu/Bohr^3), 3.6667498898E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 6 +NP_DOMAIN_PARAL: 2 2 2 +NP_DOMAIN_PHI_PARAL: 4 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.5 (Bohr) +Output printed to : Fe3_noncollinear/temp_run/Fe3_noncollinear.out +Total number of atom types : 1 +Total number of atoms : 3 +Total number of electrons : 48 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : Fe3_noncollinear/Fe.psp8 +Atomic mass : 55.845 +Pseudocharge radii of atom type 1 : 8.00 8.00 8.00 (x, y, z dir) +Number of atoms of type 1 : 3 +Estimated total memory usage : 332.87 MB +Estimated memory per processor : 6.93 MB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.3238104747E+02 5.4847E+00, -1.0494E-04, -9.0126E-06, 8.8699E-01 3.517E-01 1.039 +2 -1.3167514911E+02 5.0283E+00, -2.5636E-04, 7.7295E-05, 4.0019E-01 2.564E-01 0.165 +3 -1.3157546871E+02 4.2428E+00, -1.2453E-03, 9.5549E-05, 3.4162E-01 1.649E-01 0.164 +4 -1.3152232756E+02 4.9107E+00, -2.3274E-03, 9.9180E-04, 3.1088E-01 9.655E-02 0.161 +5 -1.3149292589E+02 5.0794E+00, -2.1351E-04, 9.6664E-04, 3.1746E-01 2.755E-02 0.163 +6 -1.3148920830E+02 5.1663E+00, -3.0648E-04, 7.4079E-04, 3.1542E-01 1.659E-02 0.160 +7 -1.3148922542E+02 5.2838E+00, -6.9914E-05, 8.0648E-04, 3.0567E-01 1.180E-02 0.164 +8 -1.3148977181E+02 5.5929E+00, -1.8333E-04, 7.3088E-04, 2.8429E-01 4.374E-03 0.159 +9 -1.3148983943E+02 5.6687E+00, 6.5846E-05, 8.5960E-04, 2.7998E-01 2.561E-03 0.162 +10 -1.3148997512E+02 5.7930E+00, -9.9443E-05, 5.2473E-04, 2.7208E-01 1.432E-03 0.165 +11 -1.3149005084E+02 5.8869E+00, -5.3704E-05, 1.9151E-03, 2.6104E-01 1.076E-03 0.158 +12 -1.3149006295E+02 5.9384E+00, -6.9558E-05, -1.3849E-03, 2.5947E-01 6.651E-04 0.158 +13 -1.3149007540E+02 5.9529E+00, -6.3454E-05, 1.6993E-03, 2.5187E-01 3.687E-04 0.163 +14 -1.3149008368E+02 5.9775E+00, -7.7583E-05, -6.1773E-04, 2.4844E-01 1.470E-04 0.159 +15 -1.3149008356E+02 5.9803E+00, -6.7349E-05, 1.1862E-03, 2.4372E-01 1.196E-04 0.157 +16 -1.3149009068E+02 5.9833E+00, -6.1585E-05, 1.0261E-04, 2.4201E-01 1.024E-04 0.160 +17 -1.3149009121E+02 5.9849E+00, -5.0854E-05, -1.2861E-03, 2.3765E-01 8.674E-05 0.157 +Total number of SCF: 17 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.3149009121E+02 (Ha/atom) +Total free energy : -3.9447027363E+02 (Ha) +Band structure energy : -6.8542653440E+01 (Ha) +Exchange correlation energy : -5.6623968213E+01 (Ha) +Self and correction energy : -5.4251764615E+02 (Ha) +-Entropy*kb*T : -1.3887517331E-10 (Ha) +Fermi level : -1.0825717462E-01 (Ha) +RMS force : 5.8599345853E-02 (Ha/Bohr) +Maximum force : 8.7411317009E-02 (Ha/Bohr) +Time for force calculation : 0.017 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 3.911 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic new file mode 100644 index 00000000..2103da9a --- /dev/null +++ b/tests/Fe3_noncollinear/standard/Fe3_noncollinear.refstatic @@ -0,0 +1,16 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.3150000000 0.5000000000 0.5000000000 + 0.5000000000 0.5000000000 0.5000000000 + 0.6850000000 0.5000000000 0.5000000000 +Total free energy (Ha): -3.944702736299774E+02 +Atomic forces (Ha/Bohr): + 8.7409883441E-02 1.6555391662E-04 -4.7245096546E-04 + -3.5156684268E-06 7.1596661013E-05 9.7595189013E-04 + -8.7406367773E-02 -2.3715057763E-04 -5.0350092467E-04 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + -2.0882440160E+00 1.8037803457E-04 1.1743779163E-01 + -4.4451038331E-03 9.4242063195E-06 -1.8565526442E-02 + 2.0863255253E+00 1.6672535524E-04 1.1856667759E-01 diff --git a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout index 0e0df88f..23644323 100644 --- a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout +++ b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 00:03:16 2023 * +* Start time: Tue Sep 5 14:18:02 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -39,6 +39,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,8 +51,7 @@ OUTPUT_FILE: FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** -Volume: 2.0878823048E+03 (Bohr^3) -Density: 4.9144823137E+00 (amu/Bohr^3), 5.5071064976E+01 (g/cc) +Volume : 2.0878823048E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -75,7 +75,7 @@ Total number of electrons : 60 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 Atomic mass : 55.845 -Pseudocharge radii of atom type 1 : 6.61 0.15 6.58 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.61 0.15 6.70 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Cl 7 Pseudopotential : ../psps/17_Cl_7_1.9_1.9_pbe_n_v1.0.psp8 @@ -88,54 +88,56 @@ Estimated memory per processor : 62.09 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9864816527E+01 8.0000E+00 2.472E-01 18.023 -2 -4.9865646818E+01 8.0000E+00 2.607E-01 6.067 -3 -4.9929796391E+01 8.0000E+00 9.168E-02 5.800 -4 -4.9925883360E+01 8.0000E+00 8.316E-02 5.825 -5 -4.9939455522E+01 8.0000E+00 3.491E-02 5.524 -6 -4.9941140041E+01 8.0000E+00 2.131E-02 5.437 -7 -4.9941789707E+01 8.0000E+00 1.036E-02 5.405 -8 -4.9941874544E+01 8.0000E+00 3.290E-03 5.361 -9 -4.9941901252E+01 8.0000E+00 2.052E-03 4.998 -10 -4.9941910147E+01 8.0000E+00 8.736E-04 5.096 -11 -4.9941912191E+01 8.0000E+00 3.895E-04 4.883 -12 -4.9941912576E+01 8.0000E+00 1.615E-04 4.987 -13 -4.9941912634E+01 8.0000E+00 8.137E-05 4.772 -14 -4.9941912668E+01 8.0000E+00 3.247E-05 4.704 -15 -4.9941912671E+01 8.0000E+00 1.814E-05 4.719 -16 -4.9941912695E+01 8.0000E+00 7.785E-06 4.838 -17 -4.9941912697E+01 8.0000E+00 3.719E-06 4.459 -18 -4.9941912701E+01 8.0000E+00 1.791E-06 4.465 -19 -4.9941912692E+01 8.0000E+00 1.126E-06 4.378 -20 -4.9941912701E+01 8.0000E+00 7.859E-07 4.184 -Total number of SCF: 20 +1 -4.9866691837E+01 8.0000E+00 2.274E-01 17.938 +2 -4.9871494663E+01 8.0000E+00 2.488E-01 5.984 +3 -4.9930971110E+01 8.0000E+00 8.781E-02 5.891 +4 -4.9938144676E+01 8.0000E+00 4.123E-02 5.594 +5 -4.9936385319E+01 8.0000E+00 4.607E-02 5.510 +6 -4.9941289364E+01 8.0000E+00 1.300E-02 5.521 +7 -4.9941804112E+01 8.0000E+00 7.191E-03 5.543 +8 -4.9941883637E+01 8.0000E+00 2.914E-03 5.185 +9 -4.9941900032E+01 8.0000E+00 2.498E-03 5.086 +10 -4.9941910458E+01 8.0000E+00 1.083E-03 5.176 +11 -4.9941912262E+01 8.0000E+00 4.601E-04 5.180 +12 -4.9941912598E+01 8.0000E+00 1.537E-04 5.006 +13 -4.9941912652E+01 8.0000E+00 8.938E-05 4.836 +14 -4.9941912692E+01 8.0000E+00 4.413E-05 4.749 +15 -4.9941912709E+01 8.0000E+00 2.945E-05 4.824 +16 -4.9941912691E+01 8.0000E+00 1.076E-05 4.578 +17 -4.9941912700E+01 8.0000E+00 1.002E-05 4.601 +18 -4.9941912718E+01 8.0000E+00 4.969E-06 4.478 +19 -4.9941912717E+01 8.0000E+00 1.480E-06 4.527 +20 -4.9941912715E+01 8.0000E+00 1.208E-06 4.453 +21 -4.9941912705E+01 8.0000E+00 6.906E-07 4.247 +Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941912701E+01 (Ha/atom) -Total free energy : -2.9965147620E+02 (Ha) -Band structure energy : -5.8070063249E+01 (Ha) -Exchange correlation energy : -4.9143440790E+01 (Ha) +Free energy per atom : -4.9941912705E+01 (Ha/atom) +Total free energy : -2.9965147623E+02 (Ha) +Band structure energy : -5.8070122049E+01 (Ha) +Exchange correlation energy : -4.9143439162E+01 (Ha) Self and correction energy : -3.1654008538E+02 (Ha) --Entropy*kb*T : -2.4357573001E-07 (Ha) -Fermi level : -1.9711843936E-01 (Ha) -RMS force : 5.4595775320E-03 (Ha/Bohr) -Maximum force : 7.9798432987E-03 (Ha/Bohr) -Time for force calculation : 0.343 (sec) -Maximum stress : 8.7181107297E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.6020065456E+02 (GPa) -Time for stress calculation : 0.365 (sec) +-Entropy*kb*T : -2.4357623612E-07 (Ha) +Fermi level : -1.9711951861E-01 (Ha) +RMS force : 5.4593358893E-03 (Ha/Bohr) +Maximum force : 7.9792958343E-03 (Ha/Bohr) +Time for force calculation : 0.357 (sec) +Maximum stress : 2.7220053447E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 2.6857548061E+05 (GPa) +Time for stress calculation : 0.340 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 118.374 sec +Total walltime : 123.399 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic index 4b2cd4d2..49cc1444 100644 --- a/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic +++ b/tests/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic @@ -9,15 +9,22 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514762043213E+02 +Total free energy (Ha): -2.996514762308855E+02 Atomic forces (Ha/Bohr): - -3.5663181101E-03 -1.8542154155E-07 3.7616490372E-03 - -3.5554969647E-03 -2.7981061024E-04 3.7595454568E-03 - 3.2150652545E-03 -6.2130020736E-08 1.2995024620E-04 - 3.2037214661E-03 2.5205202151E-04 1.2821306817E-04 - 6.9660409304E-03 -1.9333857152E-08 -3.8891476993E-03 - 6.9458738895E-03 5.4680919013E-04 -3.8902101090E-03 + -3.5662638498E-03 4.1365611382E-08 3.7622449545E-03 + -3.5545481931E-03 -2.7963701793E-04 3.7593857259E-03 + 3.2148184771E-03 8.6291300952E-08 1.2913833890E-04 + 3.2035783531E-03 2.5215957163E-04 1.2864205841E-04 + 6.9656427057E-03 -9.6456529838E-08 -3.8896043382E-03 + 6.9454829583E-03 5.4665529932E-04 -3.8898067395E-03 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 7.2167269596E-02 + 7.2266739669E-02 + 6.9132159962E-03 + 6.9254763887E-03 + 4.6428452567E-03 + 4.6440608165E-03 Stress (Ha/Bohr): - -8.7181107297E-01 + 2.7220053447E+02 Stress equiv. to all periodic (GPa): - -3.3822618041E+00 + 1.0560240623E+03 diff --git a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout index 0506c9b9..66aa7591 100644 --- a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout +++ b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:26:22 2023 * +* Start time: Tue Sep 5 12:05:49 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -39,6 +39,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,8 +51,7 @@ OUTPUT_FILE: FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** -Volume: 2.0878823048E+03 (Bohr^3) -Density: 4.9144823137E+00 (amu/Bohr^3), 5.5071064976E+01 (g/cc) +Volume : 2.0878823048E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -88,62 +88,55 @@ Estimated memory per processor : 47.66 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9869463487E+01 8.0000E+00 2.324E-01 11.349 -2 -4.9871413190E+01 8.0000E+00 2.548E-01 3.537 -3 -4.9930856945E+01 8.0000E+00 9.003E-02 3.494 -4 -4.9938215779E+01 8.0000E+00 3.945E-02 3.408 -5 -4.9936950279E+01 8.0000E+00 4.340E-02 3.330 -6 -4.9941455991E+01 8.0000E+00 1.101E-02 3.333 -7 -4.9941824146E+01 8.0000E+00 7.308E-03 3.646 -8 -4.9941880776E+01 8.0000E+00 3.181E-03 3.167 -9 -4.9941900031E+01 8.0000E+00 1.819E-03 3.204 -10 -4.9941905876E+01 8.0000E+00 1.135E-03 3.203 -11 -4.9941907796E+01 8.0000E+00 3.173E-04 3.112 -12 -4.9941908020E+01 8.0000E+00 1.481E-04 3.094 -13 -4.9941908096E+01 8.0000E+00 1.031E-04 2.961 -14 -4.9941908109E+01 8.0000E+00 4.454E-05 2.960 -15 -4.9941908111E+01 8.0000E+00 1.833E-05 2.928 -16 -4.9941908129E+01 8.0000E+00 1.493E-05 2.874 -17 -4.9941908116E+01 8.0000E+00 1.149E-05 2.836 -18 -4.9941908116E+01 8.0000E+00 3.808E-06 2.796 -19 -4.9941908124E+01 8.0000E+00 2.766E-06 2.790 -20 -4.9941908126E+01 8.0000E+00 1.486E-06 2.790 -21 -4.9941908137E+01 8.0000E+00 1.559E-06 2.712 -22 -4.9941908127E+01 8.0000E+00 1.123E-06 2.781 -23 -4.9941908136E+01 8.0000E+00 1.337E-06 2.710 -24 -4.9941908128E+01 8.0000E+00 1.022E-06 2.748 -25 -4.9941908128E+01 8.0000E+00 1.082E-06 2.701 -26 -4.9941908128E+01 8.0000E+00 1.291E-06 2.731 -27 -4.9941908126E+01 8.0000E+00 1.026E-06 2.690 -28 -4.9941908125E+01 8.0000E+00 9.430E-07 2.676 -Total number of SCF: 28 +1 -4.9870420967E+01 8.0000E+00 2.249E-01 11.554 +2 -4.9873433271E+01 8.0000E+00 2.493E-01 4.354 +3 -4.9930939489E+01 8.0000E+00 8.830E-02 3.371 +4 -4.9938793192E+01 8.0000E+00 3.648E-02 3.693 +5 -4.9935662969E+01 8.0000E+00 4.849E-02 3.253 +6 -4.9941286598E+01 8.0000E+00 1.424E-02 3.328 +7 -4.9941816416E+01 8.0000E+00 5.847E-03 3.330 +8 -4.9941881809E+01 8.0000E+00 3.407E-03 3.154 +9 -4.9941894723E+01 8.0000E+00 2.866E-03 3.486 +10 -4.9941904529E+01 8.0000E+00 1.632E-03 3.231 +11 -4.9941907719E+01 8.0000E+00 4.547E-04 3.128 +12 -4.9941908045E+01 8.0000E+00 1.495E-04 3.814 +13 -4.9941908124E+01 8.0000E+00 6.447E-05 3.026 +14 -4.9941908126E+01 8.0000E+00 4.169E-05 2.959 +15 -4.9941908161E+01 8.0000E+00 2.101E-05 2.951 +16 -4.9941908155E+01 8.0000E+00 8.054E-06 3.121 +17 -4.9941908137E+01 8.0000E+00 7.867E-06 3.773 +18 -4.9941908134E+01 8.0000E+00 2.835E-06 2.753 +19 -4.9941908144E+01 8.0000E+00 1.612E-06 2.710 +20 -4.9941908153E+01 8.0000E+00 9.542E-07 2.739 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941908125E+01 (Ha/atom) -Total free energy : -2.9965144875E+02 (Ha) -Band structure energy : -5.8070139563E+01 (Ha) -Exchange correlation energy : -4.9143447588E+01 (Ha) +Free energy per atom : -4.9941908153E+01 (Ha/atom) +Total free energy : -2.9965144892E+02 (Ha) +Band structure energy : -5.8070175080E+01 (Ha) +Exchange correlation energy : -4.9143444288E+01 (Ha) Self and correction energy : -3.1654004044E+02 (Ha) --Entropy*kb*T : -1.2939558733E-07 (Ha) -Fermi level : -1.9780877043E-01 (Ha) -RMS force : 5.4586722954E-03 (Ha/Bohr) -Maximum force : 7.9807288246E-03 (Ha/Bohr) -Time for force calculation : 0.311 (sec) -Maximum stress : 8.7187650046E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.6026521071E+02 (GPa) -Time for stress calculation : 0.329 (sec) +-Entropy*kb*T : -1.2939564209E-07 (Ha) +Fermi level : -1.9780948820E-01 (Ha) +RMS force : 5.4588001234E-03 (Ha/Bohr) +Maximum force : 7.9808052081E-03 (Ha/Bohr) +Time for force calculation : 0.328 (sec) +Maximum stress : 4.1740625993E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.1184741642E+05 (GPa) +Time for stress calculation : 0.327 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 95.575 sec +Total walltime : 77.999 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic index 314379dd..c58672f1 100644 --- a/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic +++ b/tests/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic @@ -9,15 +9,22 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514487499916E+02 +Total free energy (Ha): -2.996514489167633E+02 Atomic forces (Ha/Bohr): - -3.5636550214E-03 -3.4624531443E-07 3.7632564484E-03 - -3.5585201859E-03 -2.8014925452E-04 3.7598442326E-03 - 3.2135564173E-03 4.1554213991E-08 1.2831295499E-04 - 3.1988552969E-03 2.5184856254E-04 1.2855006101E-04 - 6.9672772780E-03 -2.3439969352E-08 -3.8921818949E-03 - 6.9435693889E-03 5.4648304990E-04 -3.8877818021E-03 + -3.5649500791E-03 -3.1071036820E-07 3.7619252260E-03 + -3.5584993628E-03 -2.8041306731E-04 3.7608573932E-03 + 3.2122597596E-03 5.5057589162E-08 1.3118063744E-04 + 3.1966742036E-03 2.5166641822E-04 1.2616102711E-04 + 6.9686940862E-03 1.0623559955E-07 -3.8898013435E-03 + 6.9461420949E-03 5.4670345599E-04 -3.8903229402E-03 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 6.8907978251E-02 + 6.9139535500E-02 + 6.6796502113E-03 + 6.6868611179E-03 + 4.6632766670E-03 + 4.6684794614E-03 Stress (Ha/Bohr): - -8.7187650046E-01 + 4.1740625993E+02 Stress equiv. to all periodic (GPa): - -3.3825156353E+00 + 1.6193614575E+03 diff --git a/tests/FePt_noncollinear/Fe.psp8 b/tests/FePt_noncollinear/Fe.psp8 new file mode 100644 index 00000000..b91c7ee5 --- /dev/null +++ b/tests/FePt_noncollinear/Fe.psp8 @@ -0,0 +1,4873 @@ +Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719 +26.0000 16.0000 180420 zatom,zion,pspd +8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well +5.99000000 3.00000000 0.00000000 rchrg fchrg qchrg +2 4 2 0 nproj +3 1 extension_switch +4 3 0 nprojso +0 1.4647941910597E+00 1.0168092022082E+01 +1 0.0000000000000E+00 2.2269380783868E-10 8.4388052101758E-13 +2 1.0000000000000E-02 -2.8517823244248E-02 9.4993582653950E-02 +3 2.0000000000000E-02 -5.6781912326236E-02 1.8969918201095E-01 +4 3.0000000000000E-02 -8.4539952816136E-02 2.8382980920857E-01 +5 4.0000000000000E-02 -1.1154246132547E-01 3.7710046123367E-01 +6 5.0000000000000E-02 -1.3754418002561E-01 4.6922910629713E-01 +7 6.0000000000000E-02 -1.6230544612163E-01 5.5993766014683E-01 +8 7.0000000000000E-02 -1.8559352819581E-01 6.4895295029625E-01 +9 8.0000000000000E-02 -2.0718392155752E-01 7.3600766514478E-01 +10 9.0000000000000E-02 -2.2686159501242E-01 8.2084128496681E-01 +11 1.0000000000000E-01 -2.4442218179098E-01 9.0320099174889E-01 +12 1.1000000000000E-01 -2.5967310775251E-01 9.8284255486009E-01 +13 1.2000000000000E-01 -2.7243465040445E-01 1.0595311895510E+00 +14 1.3000000000000E-01 -2.8254092274362E-01 1.1330423852924E+00 +15 1.4000000000000E-01 -2.8984077643405E-01 1.2031627009874E+00 +16 1.5000000000000E-01 -2.9419861938153E-01 1.2696905241222E+00 +17 1.6000000000000E-01 -2.9549514334371E-01 1.3324367909611E+00 +18 1.7000000000000E-01 -2.9362795782282E-01 1.3912256649432E+00 +19 1.8000000000000E-01 -2.8851212712124E-01 1.4458951705038E+00 +20 1.9000000000000E-01 -2.8008060809357E-01 1.4962977796191E+00 +21 2.0000000000000E-01 -2.6828458679719E-01 1.5423009484689E+00 +22 2.1000000000000E-01 -2.5309371292225E-01 1.5837876017179E+00 +23 2.2000000000000E-01 -2.3449623156477E-01 1.6206565620429E+00 +24 2.3000000000000E-01 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0.0000000000000E+00 +594 5.9300000000000E+00 1.5572745484104E-03 1.5572203880330E-03 0.0000000000000E+00 +595 5.9400000000000E+00 1.5353418833712E-03 1.5352879722659E-03 0.0000000000000E+00 +596 5.9500000000000E+00 1.5137176279359E-03 1.5136639703031E-03 0.0000000000000E+00 +597 5.9600000000000E+00 1.4923974414430E-03 1.4923440413117E-03 0.0000000000000E+00 +598 5.9700000000000E+00 1.4713770446328E-03 1.4713239058646E-03 0.0000000000000E+00 +599 5.9800000000000E+00 1.4506522188070E-03 1.4505993451000E-03 0.0000000000000E+00 +600 5.9900000000000E+00 1.4302188049331E-03 1.4301661998255E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#relativistic version 3.3.0 09/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +#Echo of input data for oncvpsp-3.3.0 +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Fe 26.00 3 4 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 6.00 +4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.25000 -3.45430 3 7 9.40000 +1 1.20000 -2.18733 3 7 9.40000 +2 1.55000 -0.27358 3 7 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.10000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.25983 +1 2 2.13915 +2 2 0.79777 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 3.00000 1.70000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-24.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/FePt_noncollinear/Pt.psp8 b/tests/FePt_noncollinear/Pt.psp8 new file mode 100644 index 00000000..8459d273 --- /dev/null +++ b/tests/FePt_noncollinear/Pt.psp8 @@ -0,0 +1,5084 @@ +Pt ONCVPSP-3.3.0 r_core= 1.45722 1.45722 1.45722 1.91724 +78.0000 18.0000 180424 zatom,zion,pspd +8 11 3 4 500 0 pspcod,pspxc,lmax,lloc,mmax,r2well +4.99000000 5.00000000 0.00000000 rchrg fchrg qchrg +2 4 4 4 nproj +3 1 extension_switch +4 4 4 nprojso +0 1.7122328653603E+00 1.7832780406511E+01 +1 0.0000000000000E+00 1.9893559022321E-10 -3.6677272330365E-10 +2 1.0000000000000E-02 -2.0054176828417E-02 8.1557866866688E-02 +3 2.0000000000000E-02 -3.9995629616904E-02 1.6291563000602E-01 +4 3.0000000000000E-02 -5.9711896826668E-02 2.4387383104357E-01 +5 4.0000000000000E-02 -7.9091027036939E-02 3.2423429519594E-01 +6 5.0000000000000E-02 -9.8021810033052E-02 4.0380075798341E-01 +7 6.0000000000000E-02 -1.1639399290352E-01 4.8237947688158E-01 +8 7.0000000000000E-02 -1.3409848293583E-01 5.5977982472910E-01 +9 8.0000000000000E-02 -1.5102753929958E-01 6.3581486207477E-01 +10 9.0000000000000E-02 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4.9600000000000E+00 4.7258090061846E-03 4.7255923083024E-03 6.1873832788803E-10 +498 4.9700000000000E+00 4.6502320485194E-03 4.6500178859369E-03 5.8834269944577E-10 +499 4.9800000000000E+00 4.5758929982475E-03 4.5756813441115E-03 5.5944816189316E-10 +500 4.9900000000000E+00 4.5027709031954E-03 4.5025617308766E-03 5.3198015581341E-10 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#relativistic version 3.3.0 09/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +#Echo of input data for oncvpsp-3.3.0 +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Pt 78.00 10 4 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 6.00 +4 2 10.00 +4 3 14.00 +5 0 2.00 +5 1 6.00 +5 2 9.00 +6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +3 +# +# l, rc, ep, ncon, nbas, qcut +0 1.45000 -3.73295 4 7 8.80000 +1 1.45000 -1.90996 4 7 9.00000 +2 1.45000 -0.20758 4 7 8.80000 +3 1.90000 0.10000 4 8 6.80000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 3 1.30000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.52438 +1 2 2.31721 +2 2 0.98048 +3 2 3.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.37000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-14.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +5.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.inpt b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.inpt new file mode 100644 index 00000000..3ceab6bb --- /dev/null +++ b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.inpt @@ -0,0 +1,20 @@ +LATVEC_SCALE: 4.5 4.5 4.5 + +MESH_SPACING: 0.1 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.01 +TOL_SCF: 1e-6 + +SPIN_TYP: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker + +CALC_STRESS: 1 +MAXIT_SCF: 100 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.ion b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.ion new file mode 100644 index 00000000..a9799948 --- /dev/null +++ b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.ion @@ -0,0 +1,17 @@ +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Fe.psp8 +COORD_FRAC: # coordinates follows +0 0 0 + +SPIN: +0 5 0 + +ATOM_TYPE: Pt # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Pt.psp8 +COORD_FRAC: # coordinates follows +0.43 0.57 0.39 + +SPIN: +0 0.6 0 diff --git a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout new file mode 100644 index 00000000..e346320c --- /dev/null +++ b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refout @@ -0,0 +1,155 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:51:44 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 4.5 4.5 4.5 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 45 45 45 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.01 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 50 +CHEB_DEGREE: 50 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker +TOL_PRECOND: 1.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +PRECOND_KERKER_KTF_MAG: 1 +PRECOND_KERKER_THRESH_MAG: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 6 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: FePt_noncollinear/temp_run/FePt_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +4.500000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 4.500000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 4.500000000000000 +Volume: 9.1125000000E+01 (Bohr^3) +Density: 2.7536790123E+00 (amu/Bohr^3), 3.0857377468E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 4 +NP_BAND_PARAL: 4 +NP_DOMAIN_PARAL: 1 2 3 +NP_DOMAIN_PHI_PARAL: 4 4 6 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.1 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : FePt_noncollinear/temp_run/FePt_noncollinear.out +Total number of atom types : 2 +Total number of atoms : 2 +Total number of electrons : 34 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : FePt_noncollinear/Fe.psp8 +Atomic mass : 55.845 +Pseudocharge radii of atom type 1 : 6.50 6.50 6.50 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Pt 18 +Pseudopotential : FePt_noncollinear/Pt.psp8 +Atomic mass : 195.084 +Pseudocharge radii of atom type 2 : 5.60 5.60 5.60 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 1.96 GB +Estimated memory per processor : 20.94 MB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.2768082733E+02 2.0502E+00, 4.9033E-03, 2.0069E+00, 1.7606E-02 1.678E-01 17.333 +2 -1.2767088964E+02 1.7570E+00, 5.0476E-03, 1.5329E+00, 9.8977E-03 1.208E-01 2.914 +3 -1.2768078342E+02 1.3833E+00, 5.9108E-03, 1.1349E+00, 2.9743E-02 8.847E-02 2.893 +4 -1.2770046498E+02 7.6378E-01, 1.0495E-02, 6.1421E-01, 4.1906E-02 2.289E-02 2.982 +5 -1.2770092621E+02 7.8178E-01, 1.3202E-02, 6.7917E-01, 6.5884E-02 1.564E-02 2.880 +6 -1.2770213546E+02 5.6548E-01, 1.5634E-02, 4.4942E-01, 7.2826E-02 1.181E-02 2.896 +7 -1.2770225448E+02 5.3545E-01, 1.5376E-02, 4.1453E-01, 7.1611E-02 1.144E-02 2.873 +8 -1.2770287381E+02 3.7133E-01, 1.1106E-02, 2.1154E-01, 5.7297E-02 7.545E-03 3.017 +9 -1.2770324075E+02 2.7372E-01, 4.1954E-04, 4.2403E-02, 3.6987E-02 1.872E-03 2.871 +10 -1.2770324970E+02 2.7070E-01, -1.8295E-03, 3.2229E-02, 3.4770E-02 9.846E-04 2.874 +11 -1.2770325914E+02 2.6868E-01, -4.7637E-03, 2.1262E-02, 3.0550E-02 3.802E-04 2.872 +12 -1.2770326086E+02 2.6797E-01, -5.2025E-03, 8.2883E-03, 2.9894E-02 5.052E-04 2.870 +13 -1.2770326116E+02 2.6822E-01, -5.5770E-03, 1.2570E-02, 2.9679E-02 1.936E-04 2.989 +14 -1.2770326138E+02 2.6849E-01, -6.0991E-03, 1.3536E-02, 2.8899E-02 1.257E-04 2.868 +15 -1.2770326152E+02 2.6854E-01, -6.2471E-03, 1.2842E-02, 2.8590E-02 5.463E-05 2.866 +16 -1.2770326154E+02 2.6862E-01, -6.4238E-03, 1.2213E-02, 2.8249E-02 2.115E-05 2.887 +17 -1.2770326150E+02 2.6865E-01, -6.4341E-03, 1.2352E-02, 2.8229E-02 9.378E-06 2.878 +18 -1.2770326149E+02 2.6866E-01, -6.4616E-03, 1.2290E-02, 2.8189E-02 4.381E-06 3.340 +19 -1.2770326157E+02 2.6867E-01, -6.4747E-03, 1.2271E-02, 2.8167E-02 1.671E-06 2.865 +20 -1.2770326151E+02 2.6867E-01, -6.4746E-03, 1.2269E-02, 2.8165E-02 1.074E-06 2.868 +21 -1.2770326148E+02 2.6867E-01, -6.4757E-03, 1.2274E-02, 2.8162E-02 3.925E-07 2.861 +Total number of SCF: 21 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.2770326148E+02 (Ha/atom) +Total free energy : -2.5540652296E+02 (Ha) +Band structure energy : -2.2181510437E-01 (Ha) +Exchange correlation energy : -4.2847361370E+01 (Ha) +Self and correction energy : -3.6025281474E+02 (Ha) +-Entropy*kb*T : -1.2177394914E-03 (Ha) +Fermi level : 1.2748541111E+00 (Ha) +RMS force : 5.5945372505E-01 (Ha/Bohr) +Maximum force : 5.5945372505E-01 (Ha/Bohr) +Time for force calculation : 0.114 (sec) +Pressure : 8.9417217861E+02 (GPa) +Maximum stress : 9.2583607990E+02 (GPa) +Time for stress calculation : 0.247 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 76.815 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refstatic b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refstatic new file mode 100644 index 00000000..291e6ce1 --- /dev/null +++ b/tests/FePt_noncollinear/high_accuracy/FePt_noncollinear.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.0000000000 0.0000000000 0.0000000000 +Fractional coordinates of Pt: + 0.4300000000 0.5700000000 0.3900000000 +Total free energy (Ha): -2.554065229632118E+02 +Atomic forces (Ha/Bohr): + -3.1321434331E-01 3.1315740407E-01 -3.4178602354E-01 + 3.1321434331E-01 -3.1315740407E-01 3.4178602354E-01 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + -3.2290424515E-03 2.4236793567E-02 2.5213214564E-02 + -2.9409169598E-03 -7.7201963128E-03 1.3549652822E-03 +Stress (GPa): + -9.2567950035E+02 8.3005954905E+01 -1.4756145719E+02 + 8.3005954905E+01 -9.2583607990E+02 1.4757238054E+02 + -1.4756145719E+02 1.4757238054E+02 -8.3100095557E+02 diff --git a/tests/FePt_noncollinear/standard/FePt_noncollinear.inpt b/tests/FePt_noncollinear/standard/FePt_noncollinear.inpt new file mode 100644 index 00000000..15d78147 --- /dev/null +++ b/tests/FePt_noncollinear/standard/FePt_noncollinear.inpt @@ -0,0 +1,20 @@ +LATVEC_SCALE: 4.5 4.5 4.5 + +MESH_SPACING: 0.3 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.01 +TOL_SCF: 1e-6 + +SPIN_TYP: 2 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker + +CALC_STRESS: 1 +MAXIT_SCF: 100 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/FePt_noncollinear/standard/FePt_noncollinear.ion b/tests/FePt_noncollinear/standard/FePt_noncollinear.ion new file mode 100644 index 00000000..a9799948 --- /dev/null +++ b/tests/FePt_noncollinear/standard/FePt_noncollinear.ion @@ -0,0 +1,17 @@ +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Fe.psp8 +COORD_FRAC: # coordinates follows +0 0 0 + +SPIN: +0 5 0 + +ATOM_TYPE: Pt # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Pt.psp8 +COORD_FRAC: # coordinates follows +0.43 0.57 0.39 + +SPIN: +0 0.6 0 diff --git a/tests/FePt_noncollinear/standard/FePt_noncollinear.refout b/tests/FePt_noncollinear/standard/FePt_noncollinear.refout new file mode 100644 index 00000000..48c5dd7c --- /dev/null +++ b/tests/FePt_noncollinear/standard/FePt_noncollinear.refout @@ -0,0 +1,160 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:49:42 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 4.5 4.5 4.5 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 15 15 15 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.01 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 50 +CHEB_DEGREE: 25 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker +TOL_PRECOND: 9.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +PRECOND_KERKER_KTF_MAG: 1 +PRECOND_KERKER_THRESH_MAG: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 6 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: FePt_noncollinear/temp_run/FePt_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +4.500000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 4.500000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 4.500000000000000 +Volume: 9.1125000000E+01 (Bohr^3) +Density: 2.7536790123E+00 (amu/Bohr^3), 3.0857377468E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 4 +NP_BAND_PARAL: 12 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 2 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.3 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : FePt_noncollinear/temp_run/FePt_noncollinear.out +Total number of atom types : 2 +Total number of atoms : 2 +Total number of electrons : 34 +Atom type 1 (valence electrons) : Fe 16 +Pseudopotential : FePt_noncollinear/Fe.psp8 +Atomic mass : 55.845 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Pt 18 +Pseudopotential : FePt_noncollinear/Pt.psp8 +Atomic mass : 195.084 +Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 74.50 MB +Estimated memory per processor : 1.55 MB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.2769070085E+02 2.0418E+00, 5.4088E-03, 1.9985E+00, 1.7408E-02 1.683E-01 0.786 +2 -1.2768013908E+02 1.7178E+00, 7.2118E-03, 1.4856E+00, 1.3619E-02 1.221E-01 0.128 +3 -1.2768987584E+02 1.3444E+00, 7.8673E-03, 1.0816E+00, 2.7036E-02 8.961E-02 0.127 +4 -1.2771016496E+02 6.9511E-01, 1.5727E-02, 5.3233E-01, 5.0871E-02 2.349E-02 0.128 +5 -1.2771047167E+02 7.1244E-01, 1.8118E-02, 5.9847E-01, 6.1616E-02 1.574E-02 0.128 +6 -1.2771165123E+02 4.9271E-01, 1.9069E-02, 3.6327E-01, 6.4563E-02 1.131E-02 0.128 +7 -1.2771171236E+02 4.7805E-01, 1.8755E-02, 3.4574E-01, 6.3585E-02 1.107E-02 0.128 +8 -1.2771238735E+02 3.1045E-01, 9.6687E-03, 1.2784E-01, 4.0398E-02 5.030E-03 0.127 +9 -1.2771256314E+02 2.6401E-01, 1.7032E-03, 3.2608E-02, 2.7842E-02 1.493E-03 0.127 +10 -1.2771256912E+02 2.6210E-01, -8.7767E-06, 2.7059E-02, 2.6329E-02 6.792E-04 0.127 +11 -1.2771257579E+02 2.5991E-01, -2.0778E-03, 1.7081E-02, 2.3212E-02 2.879E-04 0.127 +12 -1.2771257664E+02 2.5950E-01, -2.7162E-03, 1.3309E-02, 2.2482E-02 1.909E-04 0.127 +13 -1.2771257648E+02 2.5994E-01, -2.8756E-03, 1.6264E-02, 2.2364E-02 1.129E-04 0.128 +14 -1.2771257690E+02 2.5973E-01, -3.1899E-03, 1.4151E-02, 2.1985E-02 6.724E-05 0.126 +15 -1.2771257689E+02 2.5984E-01, -3.3116E-03, 1.4695E-02, 2.1803E-02 2.082E-05 0.126 +16 -1.2771257689E+02 2.5987E-01, -3.3621E-03, 1.4725E-02, 2.1747E-02 1.174E-05 0.127 +17 -1.2771257691E+02 2.5986E-01, -3.3926E-03, 1.4600E-02, 2.1688E-02 8.556E-06 0.126 +18 -1.2771257694E+02 2.5987E-01, -3.3928E-03, 1.4659E-02, 2.1691E-02 5.087E-06 0.126 +19 -1.2771257693E+02 2.5986E-01, -3.4056E-03, 1.4644E-02, 2.1670E-02 3.753E-06 0.135 +20 -1.2771257697E+02 2.5987E-01, -3.3971E-03, 1.4654E-02, 2.1677E-02 5.758E-06 0.126 +21 -1.2771257701E+02 2.5988E-01, -3.4145E-03, 1.4672E-02, 2.1677E-02 5.588E-06 0.154 +22 -1.2771257690E+02 2.5987E-01, -3.4058E-03, 1.4640E-02, 2.1660E-02 3.304E-06 0.151 +23 -1.2771257696E+02 2.5987E-01, -3.4039E-03, 1.4658E-02, 2.1664E-02 1.383E-06 0.126 +24 -1.2771257693E+02 2.5986E-01, -3.4166E-03, 1.4622E-02, 2.1653E-02 5.916E-06 0.126 +25 -1.2771257694E+02 2.5987E-01, -3.4061E-03, 1.4663E-02, 2.1667E-02 2.826E-06 0.127 +26 -1.2771257696E+02 2.5986E-01, -3.4053E-03, 1.4652E-02, 2.1660E-02 3.601E-07 0.125 +Total number of SCF: 26 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.2771257696E+02 (Ha/atom) +Total free energy : -2.5542515393E+02 (Ha) +Band structure energy : -2.2425587110E-01 (Ha) +Exchange correlation energy : -4.2850650451E+01 (Ha) +Self and correction energy : -3.6024752818E+02 (Ha) +-Entropy*kb*T : -1.1802821893E-03 (Ha) +Fermi level : 1.2733624240E+00 (Ha) +RMS force : 5.5998752604E-01 (Ha/Bohr) +Maximum force : 5.5998752604E-01 (Ha/Bohr) +Time for force calculation : 0.052 (sec) +Pressure : 8.5508084737E+02 (GPa) +Maximum stress : 8.8713634738E+02 (GPa) +Time for stress calculation : 0.093 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 4.282 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/FePt_noncollinear/standard/FePt_noncollinear.refstatic b/tests/FePt_noncollinear/standard/FePt_noncollinear.refstatic new file mode 100644 index 00000000..1914ac63 --- /dev/null +++ b/tests/FePt_noncollinear/standard/FePt_noncollinear.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.0000000000 0.0000000000 0.0000000000 +Fractional coordinates of Pt: + 0.4300000000 0.5700000000 0.3900000000 +Total free energy (Ha): -2.554251539282355E+02 +Atomic forces (Ha/Bohr): + -3.1269694002E-01 3.1266759401E-01 -3.4357768944E-01 + 3.1269694002E-01 -3.1266759401E-01 3.4357768944E-01 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + 8.1134395423E-04 1.7439738907E-02 2.0464707276E-02 + -1.0348238842E-03 -9.2700804450E-03 3.6733818250E-03 +Stress (GPa): + -8.8695384276E+02 8.3569538852E+01 -1.4749318038E+02 + 8.3569538852E+01 -8.8713634738E+02 1.4748043873E+02 + -1.4749318038E+02 1.4748043873E+02 -7.9115235196E+02 diff --git a/tests/Fe_spin/high_accuracy/Fe_spin.refout b/tests/Fe_spin/high_accuracy/Fe_spin.refout index 24581fab..26b133b6 100644 --- a/tests/Fe_spin/high_accuracy/Fe_spin.refout +++ b/tests/Fe_spin/high_accuracy/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:45:30 2023 * +* Start time: Tue Sep 5 13:25:27 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -47,6 +47,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -63,6 +64,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.420000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.420000000000000 Volume: 1.5922008800E+02 (Bohr^3) +Density: 7.0148183815E-01 (amu/Bohr^3), 7.8607164341E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -84,50 +86,51 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 +Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.38 6.38 6.38 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 7.99 GB -Estimated memory per processor : 85.26 MB +Estimated total memory usage : 9.51 GB +Estimated memory per processor : 101.48 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712051900E+02 4.2169E+00 8.891E-02 25.185 -2 -1.1713362630E+02 4.0547E+00 6.113E-02 6.420 -3 -1.1713776951E+02 4.0679E+00 2.608E-02 6.425 -4 -1.1713996864E+02 4.1015E+00 1.178E-02 7.320 -5 -1.1713974243E+02 4.0973E+00 7.029E-03 6.386 -6 -1.1713964978E+02 4.0822E+00 2.844E-03 6.404 -7 -1.1713971308E+02 4.0709E+00 1.204E-03 6.372 -8 -1.1713972029E+02 4.0647E+00 3.421E-04 6.374 -9 -1.1713972205E+02 4.0636E+00 9.683E-05 6.379 -10 -1.1713972212E+02 4.0634E+00 5.457E-05 6.392 -11 -1.1713972213E+02 4.0635E+00 1.627E-05 6.384 -12 -1.1713972213E+02 4.0635E+00 9.645E-06 6.370 -13 -1.1713972214E+02 4.0635E+00 3.051E-06 6.374 -14 -1.1713972213E+02 4.0635E+00 1.933E-06 6.355 -15 -1.1713972214E+02 4.0635E+00 9.973E-07 6.386 +1 -1.1712051900E+02 4.2169E+00 8.891E-02 22.067 +2 -1.1713367540E+02 4.0540E+00 6.092E-02 5.549 +3 -1.1713780108E+02 4.0672E+00 2.585E-02 5.538 +4 -1.1713997384E+02 4.1011E+00 1.180E-02 5.536 +5 -1.1713974346E+02 4.0970E+00 6.960E-03 5.575 +6 -1.1713965167E+02 4.0820E+00 2.812E-03 5.527 +7 -1.1713971296E+02 4.0711E+00 1.228E-03 5.546 +8 -1.1713972031E+02 4.0647E+00 3.404E-04 5.558 +9 -1.1713972205E+02 4.0637E+00 9.758E-05 5.524 +10 -1.1713972212E+02 4.0634E+00 5.524E-05 5.531 +11 -1.1713972213E+02 4.0635E+00 1.626E-05 5.536 +12 -1.1713972213E+02 4.0635E+00 9.682E-06 5.514 +13 -1.1713972214E+02 4.0635E+00 2.923E-06 5.519 +14 -1.1713972213E+02 4.0635E+00 1.855E-06 5.540 +15 -1.1713972214E+02 4.0635E+00 8.120E-07 5.512 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.1713972214E+02 (Ha/atom) Total free energy : -2.3427944428E+02 (Ha) -Band structure energy : -2.9632950156E+01 (Ha) -Exchange correlation energy : -3.1146542805E+01 (Ha) +Band structure energy : -2.9632952055E+01 (Ha) +Exchange correlation energy : -3.1146542808E+01 (Ha) Self and correction energy : -2.3312282226E+02 (Ha) --Entropy*kb*T : -2.0531200580E-02 (Ha) -Fermi level : 2.3836838643E-01 (Ha) -RMS force : 5.8273672045E-07 (Ha/Bohr) -Maximum force : 5.8273672045E-07 (Ha/Bohr) -Time for force calculation : 0.182 (sec) -Pressure : -1.5573623730E+01 (GPa) -Maximum stress : 1.5573630324E+01 (GPa) -Time for stress calculation : 0.438 (sec) +-Entropy*kb*T : -2.0531217183E-02 (Ha) +Fermi level : 2.3836831553E-01 (Ha) +RMS force : 4.7156431669E-07 (Ha/Bohr) +Maximum force : 4.7156431669E-07 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -1.5573126023E+01 (GPa) +Maximum stress : 1.5573137517E+01 (GPa) +Time for stress calculation : 0.287 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 117.004 sec +Total walltime : 100.439 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/high_accuracy/Fe_spin.refstatic b/tests/Fe_spin/high_accuracy/Fe_spin.refstatic index be5bd5b5..280008fd 100644 --- a/tests/Fe_spin/high_accuracy/Fe_spin.refstatic +++ b/tests/Fe_spin/high_accuracy/Fe_spin.refstatic @@ -1,8 +1,11 @@ -Total free energy (Ha): -2.342794442795845E+02 +Total free energy (Ha): -2.342794442797221E+02 Atomic forces (Ha/Bohr): - -2.2723550863E-07 3.9768726041E-07 -3.6026511334E-07 - 2.2723550863E-07 -3.9768726041E-07 3.6026511334E-07 + -1.8908294533E-07 3.2226993805E-07 -2.8768495197E-07 + 1.8908294533E-07 -3.2226993805E-07 2.8768495197E-07 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.8326357592E+00 + 1.8325771993E+00 Stress (GPa): - 1.5573630324E+01 -7.2004087454E-05 -9.2519011980E-05 - -7.2004087454E-05 1.5573629868E+01 -5.6591215554E-05 - -9.2519011980E-05 -5.6591215554E-05 1.5573610999E+01 + 1.5573137517E+01 -6.7448205680E-05 -8.8711487600E-05 + -6.7448205680E-05 1.5573136058E+01 -5.4779269706E-05 + -8.8711487600E-05 -5.4779269706E-05 1.5573104493E+01 diff --git a/tests/Fe_spin/standard/Fe_spin.refout b/tests/Fe_spin/standard/Fe_spin.refout index c1c7e05e..8819435a 100644 --- a/tests/Fe_spin/standard/Fe_spin.refout +++ b/tests/Fe_spin/standard/Fe_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:13 2023 * +* Start time: Tue Sep 5 11:53:02 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -47,6 +47,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -63,6 +64,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.420000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.420000000000000 Volume: 1.5922008800E+02 (Bohr^3) +Density: 7.0148183815E-01 (amu/Bohr^3), 7.8607164341E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -84,51 +86,52 @@ Total number of atoms : 2 Total number of electrons : 32 Atom type 1 (valence electrons) : Fe 16 Pseudopotential : ../psps/26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8 +Atomic mass : 55.845 Pseudocharge radii of atom type 1 : 6.88 6.88 6.88 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 1.29 GB -Estimated memory per processor : 27.47 MB +Estimated total memory usage : 1.53 GB +Estimated memory per processor : 32.70 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.1712910013E+02 4.2158E+00 8.920E-02 4.199 -2 -1.1713375603E+02 4.0548E+00 6.104E-02 1.064 -3 -1.1713775490E+02 4.0678E+00 2.599E-02 1.051 -4 -1.1713968942E+02 4.1043E+00 5.592E-03 1.061 -5 -1.1713964159E+02 4.0832E+00 3.179E-03 1.075 -6 -1.1713969162E+02 4.0788E+00 3.584E-03 1.090 -7 -1.1713971779E+02 4.0678E+00 8.163E-04 1.027 -8 -1.1713971839E+02 4.0642E+00 3.397E-04 1.068 -9 -1.1713972009E+02 4.0637E+00 9.228E-05 1.063 -10 -1.1713972009E+02 4.0634E+00 4.906E-05 1.046 -11 -1.1713972010E+02 4.0635E+00 9.919E-06 1.044 -12 -1.1713972011E+02 4.0635E+00 7.012E-06 1.041 -13 -1.1713972011E+02 4.0635E+00 2.675E-06 1.066 -14 -1.1713972011E+02 4.0635E+00 1.392E-06 1.075 -15 -1.1713972013E+02 4.0635E+00 2.224E-06 1.080 -16 -1.1713972010E+02 4.0635E+00 2.300E-07 1.050 +1 -1.1712910013E+02 4.2158E+00 8.920E-02 3.543 +2 -1.1713380518E+02 4.0541E+00 6.083E-02 0.888 +3 -1.1713778614E+02 4.0672E+00 2.576E-02 0.912 +4 -1.1713969199E+02 4.1040E+00 5.550E-03 0.893 +5 -1.1713964361E+02 4.0829E+00 3.146E-03 0.886 +6 -1.1713969358E+02 4.0786E+00 3.585E-03 0.934 +7 -1.1713971764E+02 4.0682E+00 8.494E-04 0.886 +8 -1.1713971840E+02 4.0641E+00 3.412E-04 0.886 +9 -1.1713972009E+02 4.0638E+00 1.014E-04 0.887 +10 -1.1713972009E+02 4.0634E+00 5.015E-05 0.892 +11 -1.1713972010E+02 4.0635E+00 9.971E-06 0.885 +12 -1.1713972011E+02 4.0635E+00 7.060E-06 0.887 +13 -1.1713972011E+02 4.0635E+00 2.461E-06 0.886 +14 -1.1713972011E+02 4.0635E+00 1.480E-06 0.909 +15 -1.1713972012E+02 4.0635E+00 2.191E-06 0.878 +16 -1.1713972011E+02 4.0635E+00 1.326E-07 0.888 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.1713972010E+02 (Ha/atom) +Free energy per atom : -1.1713972011E+02 (Ha/atom) Total free energy : -2.3427944021E+02 (Ha) -Band structure energy : -2.9632945033E+01 (Ha) -Exchange correlation energy : -3.1146544249E+01 (Ha) +Band structure energy : -2.9632943808E+01 (Ha) +Exchange correlation energy : -3.1146544331E+01 (Ha) Self and correction energy : -2.3312281925E+02 (Ha) --Entropy*kb*T : -2.0531278274E-02 (Ha) -Fermi level : 2.3836846133E-01 (Ha) -RMS force : 6.9436063814E-09 (Ha/Bohr) -Maximum force : 6.9436063814E-09 (Ha/Bohr) -Time for force calculation : 0.070 (sec) -Pressure : -1.5570406080E+01 (GPa) -Maximum stress : 1.5570407677E+01 (GPa) -Time for stress calculation : 0.138 (sec) +-Entropy*kb*T : -2.0531271054E-02 (Ha) +Fermi level : 2.3836851219E-01 (Ha) +RMS force : 5.4269632490E-09 (Ha/Bohr) +Maximum force : 5.4269632490E-09 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : -1.5570648026E+01 (GPa) +Maximum stress : 1.5570654192E+01 (GPa) +Time for stress calculation : 0.114 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 21.012 sec +Total walltime : 17.241 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Fe_spin/standard/Fe_spin.refstatic b/tests/Fe_spin/standard/Fe_spin.refstatic index 5b9a1ec0..75270eb2 100644 --- a/tests/Fe_spin/standard/Fe_spin.refstatic +++ b/tests/Fe_spin/standard/Fe_spin.refstatic @@ -1,8 +1,11 @@ -Total free energy (Ha): -2.342794402090888E+02 +Total free energy (Ha): -2.342794402139733E+02 Atomic forces (Ha/Bohr): - -2.0788597253E-10 -7.1945016952E-10 -6.9031039725E-09 - 2.0788597253E-10 7.1945016952E-10 6.9031039725E-09 + 1.2835976488E-09 7.3808116802E-10 5.2210672637E-09 + -1.2835976488E-09 -7.3808116802E-10 -5.2210672637E-09 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.7016889892E+00 + 1.6759539911E+00 Stress (GPa): - 1.5570407677E+01 -7.2387333487E-08 -3.5548627786E-06 - -7.2387333487E-08 1.5570404722E+01 3.5220118935E-06 - -3.5548627786E-06 3.5220118935E-06 1.5570405839E+01 + 1.5570640780E+01 2.0303832896E-07 1.5014381598E-05 + 2.0303832896E-07 1.5570654192E+01 -1.4718665962E-05 + 1.5014381598E-05 -1.4718665962E-05 1.5570649105E+01 diff --git a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout index c85a544b..416c16c7 100644 --- a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:47:29 2023 * +* Start time: Tue Sep 5 13:27:09 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 24.000000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,57 +81,56 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.58 3.58 3.60 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.57 6.57 6.60 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 489.86 MB -Estimated memory per processor : 5.10 MB +Estimated total memory usage : 568.44 MB +Estimated memory per processor : 5.92 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8450327717E+00 4.588E-01 1.379 -2 -5.8725927497E+00 1.109E-01 0.908 -3 -5.8740914192E+00 8.571E-02 0.736 -4 -5.8742087860E+00 5.808E-02 0.648 -5 -5.8742471698E+00 4.078E-02 0.660 -6 -5.8742706111E+00 2.275E-02 0.640 -7 -5.8742759243E+00 4.760E-03 0.617 -8 -5.8742768342E+00 2.886E-03 0.529 -9 -5.8742768355E+00 1.655E-03 0.465 -10 -5.8742768494E+00 9.335E-04 0.388 -11 -5.8742768635E+00 6.019E-04 0.362 -12 -5.8742768566E+00 1.643E-04 0.339 -13 -5.8742768625E+00 1.487E-05 0.353 -14 -5.8742768619E+00 6.318E-06 0.272 -15 -5.8742768661E+00 1.628E-06 0.227 -16 -5.8742768654E+00 1.233E-06 0.246 -17 -5.8742768657E+00 1.070E-06 0.184 -18 -5.8742768655E+00 4.083E-07 0.188 -Total number of SCF: 18 +1 -5.8450079670E+00 4.583E-01 1.143 +2 -5.8725880393E+00 1.036E-01 0.806 +3 -5.8740902406E+00 6.771E-02 0.623 +4 -5.8742214179E+00 3.954E-02 0.588 +5 -5.8742690808E+00 2.427E-02 0.562 +6 -5.8742742422E+00 7.477E-03 0.553 +7 -5.8742767022E+00 1.383E-03 0.546 +8 -5.8742768256E+00 6.216E-04 0.300 +9 -5.8742768644E+00 2.884E-04 0.391 +10 -5.8742768729E+00 2.013E-04 0.310 +11 -5.8742768631E+00 3.596E-05 0.278 +12 -5.8742768662E+00 1.210E-05 0.220 +13 -5.8742768563E+00 4.255E-06 0.160 +14 -5.8742768600E+00 1.137E-06 0.196 +15 -5.8742768575E+00 7.755E-07 0.158 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768655E+00 (Ha/atom) -Total free energy : -1.7622830596E+01 (Ha) -Band structure energy : -4.0593504200E+00 (Ha) -Exchange correlation energy : -4.9328634295E+00 (Ha) +Free energy per atom : -5.8742768575E+00 (Ha/atom) +Total free energy : -1.7622830572E+01 (Ha) +Band structure energy : -4.0593506418E+00 (Ha) +Exchange correlation energy : -4.9328631514E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6930213587E-07 (Ha) -Fermi level : -1.8886486250E-01 (Ha) -RMS force : 2.4095279986E-02 (Ha/Bohr) -Maximum force : 2.9038263894E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) -Maximum stress : 5.9211280730E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585667490E+00 (GPa) -Time for stress calculation : 0.056 (sec) +-Entropy*kb*T : -1.6944841894E-07 (Ha) +Fermi level : -1.8886825029E-01 (Ha) +RMS force : 2.4095491049E-02 (Ha/Bohr) +Maximum force : 2.9038142207E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Maximum stress : 5.9211257933E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585639544E+00 (GPa) +Time for stress calculation : 0.049 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.605 sec +Total walltime : 7.843 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic index 14373bf7..c37a94f0 100644 --- a/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation1/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.5231670889 Fractional coordinates of O: 0.4999275463 0.4999275463 0.4770262760 -Total free energy (Ha): -1.762283059638040E+01 +Total free energy (Ha): -1.762283057246147E+01 Atomic forces (Ha/Bohr): - -2.8155680042E-02 -6.1220633862E-07 -7.1048188555E-03 - 2.8155361141E-02 -6.1215579261E-07 -7.1048056878E-03 - 3.1890142572E-07 1.2243621312E-06 1.4209624543E-02 + -2.8155480446E-02 -5.2112127741E-07 -7.1050819345E-03 + 2.8155480005E-02 -5.2046456160E-07 -7.1051142343E-03 + 4.4150759787E-10 1.0415858390E-06 1.4210196169E-02 Stress (Ha/Bohr**2): - -5.9211280730E-03 1.9027597546E-11 - 1.9027597546E-11 -5.4879208593E-03 + -5.9211257933E-03 -6.7638073878E-11 + -6.7638073878E-11 -5.4879209391E-03 Stress equiv. to all periodic (GPa): - -7.2585667490E+00 2.3325468586E-08 - 2.3325468586E-08 -6.7275085726E+00 + -7.2585639544E+00 -8.2915868051E-08 + -8.2915868051E-08 -6.7275086704E+00 diff --git a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout index c681936d..fd520573 100644 --- a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:47:42 2023 * +* Start time: Tue Sep 5 13:27:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 24.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.670000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,53 +81,55 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.58 3.60 3.58 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.57 6.60 6.57 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 489.86 MB -Estimated memory per processor : 5.10 MB +Estimated total memory usage : 568.44 MB +Estimated memory per processor : 5.92 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8255784696E+00 4.547E-01 1.252 -2 -5.8728193882E+00 1.011E-01 0.781 -3 -5.8740490231E+00 7.355E-02 0.654 -4 -5.8742032384E+00 4.883E-02 0.528 -5 -5.8742553717E+00 3.426E-02 0.654 -6 -5.8742737529E+00 5.370E-03 0.589 -7 -5.8742761805E+00 3.715E-03 0.699 -8 -5.8742768235E+00 1.011E-03 0.518 -9 -5.8742768492E+00 2.632E-04 0.413 -10 -5.8742768483E+00 1.287E-04 0.350 -11 -5.8742768558E+00 2.997E-05 0.296 -12 -5.8742768594E+00 8.596E-06 0.257 -13 -5.8742768556E+00 2.255E-06 0.211 -14 -5.8742768545E+00 8.927E-07 0.207 +1 -5.8255489029E+00 4.540E-01 1.020 +2 -5.8728189283E+00 9.166E-02 0.691 +3 -5.8740483590E+00 6.263E-02 0.556 +4 -5.8742240470E+00 4.311E-02 0.560 +5 -5.8742650978E+00 2.286E-02 0.517 +6 -5.8742714421E+00 9.442E-03 0.520 +7 -5.8742767490E+00 1.703E-03 0.524 +8 -5.8742768435E+00 5.931E-04 0.351 +9 -5.8742768484E+00 4.861E-04 0.361 +10 -5.8742768679E+00 9.293E-05 0.349 +11 -5.8742768631E+00 1.432E-05 0.232 +12 -5.8742768626E+00 1.054E-05 0.191 +13 -5.8742768624E+00 2.021E-06 0.198 +14 -5.8742768574E+00 7.810E-07 0.149 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768545E+00 (Ha/atom) -Total free energy : -1.7622830564E+01 (Ha) -Band structure energy : -4.0593509327E+00 (Ha) -Exchange correlation energy : -4.9328632744E+00 (Ha) +Free energy per atom : -5.8742768574E+00 (Ha/atom) +Total free energy : -1.7622830572E+01 (Ha) +Band structure energy : -4.0593530492E+00 (Ha) +Exchange correlation energy : -4.9328633784E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6930748480E-07 (Ha) -Fermi level : -1.8886509753E-01 (Ha) -RMS force : 2.4095716062E-02 (Ha/Bohr) -Maximum force : 2.9039368930E-02 (Ha/Bohr) -Time for force calculation : 0.032 (sec) -Maximum stress : 5.9211377428E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585786030E+00 (GPa) -Time for stress calculation : 0.060 (sec) +-Entropy*kb*T : -1.6944327413E-07 (Ha) +Fermi level : -1.8886849442E-01 (Ha) +RMS force : 2.4095734638E-02 (Ha/Bohr) +Maximum force : 2.9038714798E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Maximum stress : 5.9211395583E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585808286E+00 (GPa) +Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.125 sec +Total walltime : 7.486 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic index e4636c76..4663df58 100644 --- a/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation2/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.4999275463 0.5231670889 0.2476307779 Fractional coordinates of O: 0.4999275463 0.4770262760 0.4999275463 -Total free energy (Ha): -1.762283056355650E+01 +Total free energy (Ha): -1.762283057205909E+01 Atomic forces (Ha/Bohr): - -8.9397920820E-07 -7.1051160718E-03 -2.8154492530E-02 - -8.9805503777E-07 -7.1054776990E-03 2.8156653454E-02 - 1.7920342460E-06 1.4210593771E-02 -2.1609239969E-06 + -7.9936233598E-07 -7.1051739343E-03 -2.8155342366E-02 + -8.0122031534E-07 -7.1052917098E-03 2.8156025753E-02 + 1.6005826513E-06 1.4210465644E-02 -6.8338622286E-07 Stress (Ha/Bohr**2): - -5.4878997303E-03 1.9643633569E-09 - 1.9643633569E-09 -5.9211377428E-03 + -5.4879191142E-03 1.4476128008E-09 + 1.4476128008E-09 -5.9211395583E-03 Stress equiv. to all periodic (GPa): - -6.7274826711E+00 2.4080652149E-06 - 2.4080652149E-06 -7.2585786030E+00 + -6.7275064333E+00 1.7745932890E-06 + 1.7745932890E-06 -7.2585808286E+00 diff --git a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout index 74d47475..ada442c8 100644 --- a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout +++ b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:47:52 2023 * +* Start time: Tue Sep 5 13:27:29 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.670000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,55 +81,57 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.60 3.58 3.58 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.60 6.57 6.57 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 489.86 MB -Estimated memory per processor : 5.10 MB +Estimated total memory usage : 568.44 MB +Estimated memory per processor : 5.92 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8260227507E+00 4.555E-01 1.225 -2 -5.8709215275E+00 1.297E-01 0.769 -3 -5.8739402683E+00 9.989E-02 0.680 -4 -5.8741846293E+00 5.704E-02 0.642 -5 -5.8742323246E+00 4.039E-02 0.594 -6 -5.8742712138E+00 1.194E-02 0.597 -7 -5.8742744466E+00 6.669E-03 0.475 -8 -5.8742767070E+00 3.021E-03 0.529 -9 -5.8742768215E+00 1.277E-03 0.432 -10 -5.8742768529E+00 1.476E-04 0.446 -11 -5.8742768558E+00 8.803E-05 0.272 -12 -5.8742768559E+00 2.943E-05 0.259 -13 -5.8742768525E+00 1.082E-05 0.230 -14 -5.8742768484E+00 3.750E-06 0.239 -15 -5.8742768551E+00 2.063E-06 0.201 -16 -5.8742768564E+00 8.910E-07 0.210 +1 -5.8259993236E+00 4.547E-01 1.082 +2 -5.8709191124E+00 1.243E-01 0.690 +3 -5.8739362611E+00 9.321E-02 0.637 +4 -5.8741871400E+00 5.231E-02 0.605 +5 -5.8742200651E+00 3.953E-02 0.726 +6 -5.8742624310E+00 8.710E-03 0.589 +7 -5.8742755128E+00 4.116E-03 0.490 +8 -5.8742764036E+00 2.698E-03 0.445 +9 -5.8742768423E+00 3.778E-04 0.419 +10 -5.8742768627E+00 8.750E-05 0.356 +11 -5.8742768590E+00 3.601E-05 0.229 +12 -5.8742768553E+00 3.091E-05 0.217 +13 -5.8742768576E+00 1.260E-05 0.189 +14 -5.8742768679E+00 2.199E-06 0.206 +15 -5.8742768679E+00 1.296E-06 0.166 +16 -5.8742768640E+00 4.631E-07 0.134 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742768564E+00 (Ha/atom) -Total free energy : -1.7622830569E+01 (Ha) -Band structure energy : -4.0593475055E+00 (Ha) -Exchange correlation energy : -4.9328628479E+00 (Ha) +Free energy per atom : -5.8742768640E+00 (Ha/atom) +Total free energy : -1.7622830592E+01 (Ha) +Band structure energy : -4.0593524415E+00 (Ha) +Exchange correlation energy : -4.9328632481E+00 (Ha) Self and correction energy : -2.6913674992E+01 (Ha) --Entropy*kb*T : -1.6931296558E-07 (Ha) -Fermi level : -1.8886465935E-01 (Ha) -RMS force : 2.4095079777E-02 (Ha/Bohr) -Maximum force : 2.9038169366E-02 (Ha/Bohr) -Time for force calculation : 0.031 (sec) -Maximum stress : 5.9210986576E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2585306895E+00 (GPa) -Time for stress calculation : 0.056 (sec) +-Entropy*kb*T : -1.6944357664E-07 (Ha) +Fermi level : -1.8886839565E-01 (Ha) +RMS force : 2.4095438200E-02 (Ha/Bohr) +Maximum force : 2.9038236310E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Maximum stress : 5.9211268509E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2585652509E+00 (GPa) +Time for stress calculation : 0.050 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.193 sec +Total walltime : 8.134 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic index 37f27ded..fe2bd665 100644 --- a/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic +++ b/tests/H2O_sheet/high_accuracy_orientation3/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.5231670889 0.2476307779 0.4999275463 Fractional coordinates of O: 0.4770262760 0.4999275463 0.4999275463 -Total free energy (Ha): -1.762283056905721E+01 +Total free energy (Ha): -1.762283059208486E+01 Atomic forces (Ha/Bohr): - -7.1047969664E-03 -2.8155588075E-02 -6.1513848572E-07 - -7.1047811687E-03 2.8154893212E-02 -6.1984844752E-07 - 1.4209578135E-02 6.9486240839E-07 1.2349869332E-06 + -7.1049981653E-03 -2.8155606347E-02 -5.7023143305E-07 + -7.1050325283E-03 2.8155402997E-02 -5.6942574686E-07 + 1.4210030694E-02 2.0334979298E-07 1.1396571799E-06 Stress (Ha/Bohr**2): - -5.9210986576E-03 1.2764672141E-09 - 1.2764672141E-09 -5.4878987776E-03 + -5.9211268509E-03 -1.1777986292E-10 + -1.1777986292E-10 -5.4879152017E-03 Stress equiv. to all periodic (GPa): - -7.2585306895E+00 1.5647900809E-06 - 1.5647900809E-06 -6.7274815032E+00 + -7.2585652509E+00 -1.4438346649E-07 + -1.4438346649E-07 -6.7275016370E+00 diff --git a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout index e34d9d0d..45e46063 100644 --- a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:38 2023 * +* Start time: Tue Sep 5 11:53:23 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 24.000000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,52 +81,54 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.30 4.30 4.20 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.23 7.23 7.20 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 59.00 MB -Estimated memory per processor : 1.23 MB +Estimated total memory usage : 68.33 MB +Estimated memory per processor : 1.42 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8439477467E+00 4.497E-01 0.186 -2 -5.8739675424E+00 6.709E-02 0.099 -3 -5.8741669863E+00 4.087E-02 0.091 -4 -5.8742077639E+00 2.937E-02 0.085 -5 -5.8742357248E+00 5.075E-03 0.081 -6 -5.8742367195E+00 2.497E-03 0.065 -7 -5.8742369578E+00 5.299E-04 0.067 -8 -5.8742369799E+00 2.441E-04 0.052 -9 -5.8742369799E+00 1.033E-04 0.050 -10 -5.8742369872E+00 4.583E-05 0.042 -11 -5.8742369892E+00 5.854E-06 0.038 -12 -5.8742369811E+00 2.642E-06 0.025 -13 -5.8742369857E+00 7.517E-07 0.022 +1 -5.8439332392E+00 4.491E-01 0.167 +2 -5.8739671421E+00 5.851E-02 0.094 +3 -5.8741675617E+00 3.937E-02 0.085 +4 -5.8742250642E+00 2.116E-02 0.078 +5 -5.8742359783E+00 4.536E-03 0.075 +6 -5.8742368528E+00 1.696E-03 0.059 +7 -5.8742369654E+00 8.242E-04 0.060 +8 -5.8742369903E+00 1.545E-04 0.055 +9 -5.8742370009E+00 6.177E-05 0.047 +10 -5.8742369940E+00 2.017E-05 0.035 +11 -5.8742369948E+00 1.237E-05 0.032 +12 -5.8742369949E+00 1.724E-06 0.030 +13 -5.8742369891E+00 5.941E-07 0.027 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742369857E+00 (Ha/atom) -Total free energy : -1.7622710957E+01 (Ha) -Band structure energy : -4.0591822082E+00 (Ha) -Exchange correlation energy : -4.9328875744E+00 (Ha) +Free energy per atom : -5.8742369891E+00 (Ha/atom) +Total free energy : -1.7622710967E+01 (Ha) +Band structure energy : -4.0591799126E+00 (Ha) +Exchange correlation energy : -4.9328875947E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7023231638E-07 (Ha) -Fermi level : -1.8886257202E-01 (Ha) -RMS force : 2.4015832833E-02 (Ha/Bohr) -Maximum force : 2.9015011820E-02 (Ha/Bohr) +-Entropy*kb*T : -1.7037245134E-07 (Ha) +Fermi level : -1.8886552149E-01 (Ha) +RMS force : 2.4015804551E-02 (Ha/Bohr) +Maximum force : 2.9014931129E-02 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Maximum stress : 5.9325718793E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2725954325E+00 (GPa) -Time for stress calculation : 0.031 (sec) +Maximum stress : 5.9325757799E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2726002142E+00 (GPa) +Time for stress calculation : 0.027 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.460 sec +Total walltime : 1.101 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic index c0c1d045..33190769 100644 --- a/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation1/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.5231670889 Fractional coordinates of O: 0.4999275463 0.4999275463 0.4770262760 -Total free energy (Ha): -1.762271095709616E+01 +Total free energy (Ha): -1.762271096727057E+01 Atomic forces (Ha/Bohr): - -2.8155630982E-02 -4.1515461858E-07 -7.0093762029E-03 - 2.8155455915E-02 -4.2283178723E-07 -7.0084840296E-03 - 1.7506736045E-07 8.3798640580E-07 1.4017860233E-02 + -2.8155564262E-02 -4.4955815457E-07 -7.0093101869E-03 + 2.8155570584E-02 -4.5747905180E-07 -7.0084442267E-03 + -6.3224439644E-09 9.0703720637E-07 1.4017754414E-02 Stress (Ha/Bohr**2): - -5.9325718793E-03 4.3019838827E-10 - 4.3019838827E-10 -5.4929978039E-03 + -5.9325757799E-03 4.5121974346E-10 + 4.5121974346E-10 -5.4930040090E-03 Stress equiv. to all periodic (GPa): - -7.2725954325E+00 5.2736973058E-07 - 5.2736973058E-07 -6.7337322754E+00 + -7.2726002142E+00 5.5313929813E-07 + 5.5313929813E-07 -6.7337398820E+00 diff --git a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout index 3afd187c..c66992f4 100644 --- a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:43 2023 * +* Start time: Tue Sep 5 11:53:28 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 24.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.670000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,52 +81,54 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.30 4.20 4.30 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.23 7.20 7.23 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 59.00 MB -Estimated memory per processor : 1.23 MB +Estimated total memory usage : 68.33 MB +Estimated memory per processor : 1.42 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8491512893E+00 4.522E-01 0.185 -2 -5.8736222561E+00 7.246E-02 0.101 -3 -5.8741467495E+00 4.416E-02 0.094 -4 -5.8741937253E+00 3.008E-02 0.076 -5 -5.8742341032E+00 6.195E-03 0.086 -6 -5.8742367856E+00 2.330E-03 0.070 -7 -5.8742369260E+00 1.479E-03 0.064 -8 -5.8742369735E+00 1.961E-04 0.061 -9 -5.8742369925E+00 4.520E-05 0.057 -10 -5.8742369915E+00 5.110E-05 0.037 -11 -5.8742369829E+00 3.388E-06 0.035 -12 -5.8742369903E+00 2.384E-06 0.029 -13 -5.8742369840E+00 9.651E-07 0.027 +1 -5.8491480397E+00 4.530E-01 0.164 +2 -5.8736220648E+00 7.081E-02 0.091 +3 -5.8741465177E+00 4.382E-02 0.089 +4 -5.8741492122E+00 3.840E-02 0.070 +5 -5.8742161138E+00 1.491E-02 0.077 +6 -5.8742368030E+00 2.270E-03 0.074 +7 -5.8742368796E+00 1.907E-03 0.063 +8 -5.8742369805E+00 2.015E-04 0.056 +9 -5.8742369982E+00 5.636E-05 0.039 +10 -5.8742369986E+00 6.760E-05 0.032 +11 -5.8742369898E+00 4.652E-06 0.032 +12 -5.8742369901E+00 2.019E-06 0.024 +13 -5.8742369925E+00 6.819E-07 0.023 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742369840E+00 (Ha/atom) -Total free energy : -1.7622710952E+01 (Ha) -Band structure energy : -4.0591788886E+00 (Ha) -Exchange correlation energy : -4.9328876673E+00 (Ha) +Free energy per atom : -5.8742369925E+00 (Ha/atom) +Total free energy : -1.7622710977E+01 (Ha) +Band structure energy : -4.0591773008E+00 (Ha) +Exchange correlation energy : -4.9328875983E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7023488642E-07 (Ha) -Fermi level : -1.8886212360E-01 (Ha) -RMS force : 2.4015686405E-02 (Ha/Bohr) -Maximum force : 2.9015077311E-02 (Ha/Bohr) +-Entropy*kb*T : -1.7037737928E-07 (Ha) +Fermi level : -1.8886521273E-01 (Ha) +RMS force : 2.4015841650E-02 (Ha/Bohr) +Maximum force : 2.9015141252E-02 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Maximum stress : 5.9325735707E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2725975060E+00 (GPa) -Time for stress calculation : 0.031 (sec) +Maximum stress : 5.9325752709E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2725995902E+00 (GPa) +Time for stress calculation : 0.027 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.619 sec +Total walltime : 1.053 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic index 82cbd4e7..d3055ba5 100644 --- a/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation2/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.4999275463 0.5231670889 0.2476307779 Fractional coordinates of O: 0.4999275463 0.4770262760 0.4999275463 -Total free energy (Ha): -1.762271095193698E+01 +Total free energy (Ha): -1.762271097746951E+01 Atomic forces (Ha/Bohr): - -5.4641004817E-07 -7.0090987323E-03 -2.8155239019E-02 - -5.5274683181E-07 -7.0083186704E-03 2.8155961722E-02 - 1.0991568800E-06 1.4017417403E-02 -7.2270233521E-07 + -5.4743034009E-07 -7.0092794301E-03 -2.8155233072E-02 + -5.5376628516E-07 -7.0085018859E-03 2.8155982009E-02 + 1.1011966253E-06 1.4017781316E-02 -7.4893641639E-07 Stress (Ha/Bohr**2): - -5.4930373125E-03 -2.7202019415E-10 - -2.7202019415E-10 -5.9325735707E-03 + -5.4930409517E-03 -2.7200041963E-10 + -2.7200041963E-10 -5.9325752709E-03 Stress equiv. to all periodic (GPa): - -6.7337807080E+00 -3.3346293341E-07 - -3.3346293341E-07 -7.2725975060E+00 + -6.7337851692E+00 -3.3343869231E-07 + -3.3343869231E-07 -7.2725995902E+00 diff --git a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout index 846fadb1..a6d42371 100644 --- a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout +++ b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:48 2023 * +* Start time: Tue Sep 5 11:53:32 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 5.670000000000000 Volume: 7.7157360000E+02 (Bohr^3) +Density: 2.3348841899E-02 (amu/Bohr^3), 2.6164415849E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,52 +81,55 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.20 4.30 4.30 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.20 7.23 7.23 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 59.00 MB -Estimated memory per processor : 1.23 MB +Estimated total memory usage : 68.33 MB +Estimated memory per processor : 1.42 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8502567922E+00 4.363E-01 0.175 -2 -5.8736011131E+00 8.444E-02 0.081 -3 -5.8741485773E+00 4.037E-02 0.090 -4 -5.8742064274E+00 2.879E-02 0.076 -5 -5.8742349219E+00 9.541E-03 0.074 -6 -5.8742365448E+00 2.953E-03 0.064 -7 -5.8742369371E+00 1.289E-03 0.066 -8 -5.8742369712E+00 3.459E-04 0.058 -9 -5.8742369911E+00 1.962E-04 0.056 -10 -5.8742369936E+00 7.025E-05 0.039 -11 -5.8742369876E+00 9.685E-06 0.034 -12 -5.8742369950E+00 2.589E-06 0.031 -13 -5.8742369979E+00 7.358E-07 0.023 -Total number of SCF: 13 +1 -5.8502561457E+00 4.344E-01 0.158 +2 -5.8736007763E+00 8.084E-02 0.073 +3 -5.8741481008E+00 3.820E-02 0.079 +4 -5.8742112179E+00 2.383E-02 0.079 +5 -5.8742248887E+00 1.379E-02 0.079 +6 -5.8742367516E+00 3.760E-03 0.070 +7 -5.8742369059E+00 2.007E-03 0.052 +8 -5.8742369711E+00 4.868E-04 0.055 +9 -5.8742369937E+00 1.828E-04 0.051 +10 -5.8742369953E+00 2.307E-05 0.039 +11 -5.8742369937E+00 6.935E-06 0.030 +12 -5.8742369937E+00 4.044E-06 0.021 +13 -5.8742369966E+00 1.265E-06 0.019 +14 -5.8742369942E+00 2.537E-07 0.019 +Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8742369979E+00 (Ha/atom) -Total free energy : -1.7622710994E+01 (Ha) -Band structure energy : -4.0591778476E+00 (Ha) -Exchange correlation energy : -4.9328873198E+00 (Ha) +Free energy per atom : -5.8742369942E+00 (Ha/atom) +Total free energy : -1.7622710983E+01 (Ha) +Band structure energy : -4.0591759590E+00 (Ha) +Exchange correlation energy : -4.9328874270E+00 (Ha) Self and correction energy : -2.6913043403E+01 (Ha) --Entropy*kb*T : -1.7023417939E-07 (Ha) -Fermi level : -1.8886200437E-01 (Ha) -RMS force : 2.4015614396E-02 (Ha/Bohr) -Maximum force : 2.9014859269E-02 (Ha/Bohr) +-Entropy*kb*T : -1.7037926316E-07 (Ha) +Fermi level : -1.8886506224E-01 (Ha) +RMS force : 2.4015568018E-02 (Ha/Bohr) +Maximum force : 2.9014830176E-02 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Maximum stress : 5.9325459799E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 7.2725636831E+00 (GPa) -Time for stress calculation : 0.031 (sec) +Maximum stress : 5.9325637913E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 7.2725855177E+00 (GPa) +Time for stress calculation : 0.027 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.390 sec +Total walltime : 1.036 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic index 665697cc..2771624e 100644 --- a/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic +++ b/tests/H2O_sheet/standard_orientation3/H2O_sheet.refstatic @@ -6,14 +6,14 @@ Fractional coordinates of H: 0.5231670889 0.2476307779 0.4999275463 Fractional coordinates of O: 0.4770262760 0.4999275463 0.4999275463 -Total free energy (Ha): -1.762271099378250E+01 +Total free energy (Ha): -1.762271098273239E+01 Atomic forces (Ha/Bohr): - -7.0091512819E-03 -2.8155137475E-02 4.7625587321E-08 - -7.0083540340E-03 2.8155728229E-02 4.1091979535E-08 - 1.4017505316E-02 -5.9075452258E-07 -8.8717566856E-08 + -7.0090745486E-03 -2.8155211007E-02 -5.7026594420E-07 + -7.0082678586E-03 2.8155719693E-02 -5.7648037256E-07 + 1.4017342407E-02 -5.0868648666E-07 1.1467463168E-06 Stress (Ha/Bohr**2): - -5.9325459799E-03 3.7871815297E-11 - 3.7871815297E-11 -5.4929931315E-03 + -5.9325637913E-03 -3.2740533990E-11 + -3.2740533990E-11 -5.4930317235E-03 Stress equiv. to all periodic (GPa): - -7.2725636831E+00 4.6426136346E-08 - 4.6426136346E-08 -6.7337265476E+00 + -7.2725855177E+00 -4.0135823519E-08 + -4.0135823519E-08 -6.7337738566E+00 diff --git a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout index 8bff7bdc..d71e1a94 100644 --- a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout +++ b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:33 2023 * +* Start time: Tue Sep 5 13:53:47 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -41,6 +41,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -57,6 +58,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.899999999999999 Volume: 6.0761421000E+02 (Bohr^3) +Density: 2.9649323047E-02 (amu/Bohr^3), 3.3224655046E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,46 +82,48 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.78 3.78 3.98 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.61 6.61 6.96 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 3.26 MB -Estimated memory per processor : 34.73 kB +Estimated total memory usage : 3.79 MB +Estimated memory per processor : 40.43 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8961958877E+00 3.462E-01 0.044 -2 -5.9126541247E+00 5.208E-02 0.007 -3 -5.9129391238E+00 3.139E-02 0.007 -4 -5.9129895054E+00 1.505E-02 0.007 -5 -5.9129907370E+00 1.115E-02 0.006 -6 -5.9129998287E+00 2.155E-03 0.024 -7 -5.9130009869E+00 1.614E-03 0.003 -8 -5.9130002311E+00 1.204E-04 0.005 -9 -5.9130003186E+00 1.265E-04 0.003 -10 -5.9130000495E+00 5.254E-05 0.003 +1 -5.8961964523E+00 3.466E-01 0.063 +2 -5.9126542824E+00 5.173E-02 0.008 +3 -5.9129391849E+00 3.095E-02 0.008 +4 -5.9129896733E+00 1.500E-02 0.016 +5 -5.9129894346E+00 1.197E-02 0.006 +6 -5.9129997605E+00 2.427E-03 0.005 +7 -5.9130005788E+00 1.633E-03 0.014 +8 -5.9130002264E+00 1.372E-04 0.005 +9 -5.9130003952E+00 1.353E-04 0.010 +10 -5.9130000497E+00 5.248E-05 0.003 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9130000495E+00 (Ha/atom) -Total free energy : -1.7739000148E+01 (Ha) -Band structure energy : -4.1064610421E+00 (Ha) -Exchange correlation energy : -5.0199746954E+00 (Ha) +Free energy per atom : -5.9130000497E+00 (Ha/atom) +Total free energy : -1.7739000149E+01 (Ha) +Band structure energy : -4.1063881696E+00 (Ha) +Exchange correlation energy : -5.0199725869E+00 (Ha) Self and correction energy : -2.7090222185E+01 (Ha) --Entropy*kb*T : -2.7470745370E-08 (Ha) -Fermi level : -1.8897844869E-01 (Ha) -RMS force : 2.6749237309E-02 (Ha/Bohr) -Maximum force : 3.1635659881E-02 (Ha/Bohr) -Time for force calculation : 0.006 (sec) +-Entropy*kb*T : -2.7475927928E-08 (Ha) +Fermi level : -1.8896920713E-01 (Ha) +RMS force : 2.6756204755E-02 (Ha/Bohr) +Maximum force : 3.1649561784E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.743 sec +Total walltime : 0.209 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic index b854f3b7..ba72d3ba 100644 --- a/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic +++ b/tests/H2O_sheet_quick/high_accuracy/H2O_sheet_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.6643391605 Fractional coordinates of O: 0.4999275463 0.4999275463 0.6057476521 -Total free energy (Ha): -1.773900014845876E+01 +Total free energy (Ha): -1.773900014923723E+01 Atomic forces (Ha/Bohr): - -1.8192605019E-02 3.6989487491E-04 1.5827617352E-02 - 1.8718893942E-02 3.6994048246E-04 1.5795011251E-02 - -5.2628892276E-04 -7.3983535736E-04 -3.1622628602E-02 + -1.8191238780E-02 3.6990956703E-04 1.5834572025E-02 + 1.8717562042E-02 3.6995557908E-04 1.5801962939E-02 + -5.2632326156E-04 -7.3986514611E-04 -3.1636534964E-02 diff --git a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout index 762e9dfc..741ccb0c 100644 --- a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout +++ b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:37 2023 * +* Start time: Tue Sep 5 11:58:33 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -41,6 +41,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -57,6 +58,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.670000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.899999999999999 Volume: 6.0761421000E+02 (Bohr^3) +Density: 2.9649323047E-02 (amu/Bohr^3), 3.3224655046E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,46 +82,48 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.78 3.78 3.98 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.61 6.61 6.96 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 3.26 MB -Estimated memory per processor : 69.47 kB +Estimated total memory usage : 3.78 MB +Estimated memory per processor : 80.64 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8961445564E+00 3.455E-01 0.030 -2 -5.9126479998E+00 5.244E-02 0.007 -3 -5.9129387739E+00 3.132E-02 0.008 -4 -5.9129862380E+00 1.679E-02 0.006 -5 -5.9129856516E+00 1.317E-02 0.006 -6 -5.9129995457E+00 3.123E-03 0.005 -7 -5.9130005090E+00 1.713E-03 0.004 -8 -5.9130004704E+00 3.439E-04 0.004 -9 -5.9130001872E+00 2.626E-04 0.003 -10 -5.9130004833E+00 8.628E-05 0.003 +1 -5.8961449347E+00 3.459E-01 0.030 +2 -5.9126482563E+00 5.210E-02 0.007 +3 -5.9129388351E+00 3.088E-02 0.009 +4 -5.9129865480E+00 1.668E-02 0.007 +5 -5.9129845862E+00 1.371E-02 0.006 +6 -5.9129994835E+00 3.260E-03 0.006 +7 -5.9130003299E+00 1.709E-03 0.005 +8 -5.9130004821E+00 3.089E-04 0.005 +9 -5.9130006033E+00 2.467E-04 0.003 +10 -5.9130004206E+00 7.670E-05 0.004 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9130004833E+00 (Ha/atom) -Total free energy : -1.7739001450E+01 (Ha) -Band structure energy : -4.1061136382E+00 (Ha) -Exchange correlation energy : -5.0199716691E+00 (Ha) +Free energy per atom : -5.9130004206E+00 (Ha/atom) +Total free energy : -1.7739001262E+01 (Ha) +Band structure energy : -4.1060499668E+00 (Ha) +Exchange correlation energy : -5.0199614930E+00 (Ha) Self and correction energy : -2.7090222185E+01 (Ha) --Entropy*kb*T : -2.7503363610E-08 (Ha) -Fermi level : -1.8893578994E-01 (Ha) -RMS force : 2.6699795267E-02 (Ha/Bohr) -Maximum force : 3.1545367980E-02 (Ha/Bohr) -Time for force calculation : 0.006 (sec) +-Entropy*kb*T : -2.7514395043E-08 (Ha) +Fermi level : -1.8892781381E-01 (Ha) +RMS force : 2.6713293939E-02 (Ha/Bohr) +Maximum force : 3.1575702226E-02 (Ha/Bohr) +Time for force calculation : 0.005 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.649 sec +Total walltime : 0.136 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic index 55da1d98..141a1ae7 100644 --- a/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic +++ b/tests/H2O_sheet_quick/standard/H2O_sheet_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.2476307779 0.4999275463 0.6643391605 Fractional coordinates of O: 0.4999275463 0.4999275463 0.6057476521 -Total free energy (Ha): -1.773900144998954E+01 +Total free energy (Ha): -1.773900126190431E+01 Atomic forces (Ha/Bohr): - -1.8193248177E-02 3.6979409723E-04 1.5782433535E-02 - 1.8719144461E-02 3.6983984288E-04 1.5749877127E-02 - -5.2589628386E-04 -7.3963394011E-04 -3.1532310662E-02 + -1.8187053535E-02 3.6978315111E-04 1.5797601222E-02 + 1.8712765119E-02 3.6982734609E-04 1.5765059862E-02 + -5.2571158475E-04 -7.3961049720E-04 -3.1562661084E-02 diff --git a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout index 88039a0e..55678b60 100644 --- a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:48:03 2023 * +* Start time: Tue Sep 5 13:27:39 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 6.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,58 +82,60 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.60 3.60 3.60 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 746.27 MB -Estimated memory per processor : 7.77 MB +Estimated total memory usage : 865.96 MB +Estimated memory per processor : 9.02 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8784017210E+00 1.129E-01 1.492 -2 -5.8982443200E+00 8.419E-02 0.761 -3 -5.8953947597E+00 4.527E-02 0.799 -4 -5.8952382397E+00 3.389E-02 0.829 -5 -5.8950032653E+00 6.974E-03 0.782 -6 -5.8949794718E+00 4.175E-03 0.797 -7 -5.8949968332E+00 1.602E-03 0.735 -8 -5.8950039595E+00 1.414E-03 0.796 -9 -5.8950207782E+00 5.333E-04 0.758 -10 -5.8950288210E+00 3.714E-04 0.763 -11 -5.8950357494E+00 1.305E-04 0.722 -12 -5.8950384443E+00 7.096E-05 0.671 -13 -5.8950395670E+00 3.247E-05 0.611 -14 -5.8950399363E+00 2.173E-05 0.598 -15 -5.8950399645E+00 1.134E-05 0.615 -16 -5.8950400046E+00 6.239E-06 0.541 -17 -5.8950400046E+00 3.638E-06 0.618 -18 -5.8950400152E+00 1.356E-06 0.543 -19 -5.8950400124E+00 8.640E-07 0.555 +1 -5.8783761050E+00 1.129E-01 1.223 +2 -5.8982460471E+00 8.420E-02 0.670 +3 -5.8953960351E+00 4.528E-02 0.702 +4 -5.8952390390E+00 3.389E-02 0.704 +5 -5.8950044496E+00 6.975E-03 0.610 +6 -5.8949804253E+00 4.175E-03 0.611 +7 -5.8949972767E+00 1.603E-03 0.562 +8 -5.8950043717E+00 1.415E-03 0.600 +9 -5.8950209613E+00 5.340E-04 0.575 +10 -5.8950289371E+00 3.713E-04 0.577 +11 -5.8950357183E+00 1.306E-04 0.555 +12 -5.8950383651E+00 7.138E-05 0.509 +13 -5.8950395534E+00 3.254E-05 0.476 +14 -5.8950399379E+00 2.188E-05 0.450 +15 -5.8950399667E+00 1.134E-05 0.466 +16 -5.8950400082E+00 6.304E-06 1.166 +17 -5.8950400071E+00 3.604E-06 0.481 +18 -5.8950400184E+00 1.348E-06 0.393 +19 -5.8950400152E+00 8.306E-07 0.454 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950400124E+00 (Ha/atom) -Total free energy : -1.7685120037E+01 (Ha) -Band structure energy : -4.2451123247E+00 (Ha) -Exchange correlation energy : -4.8893741610E+00 (Ha) +Free energy per atom : -5.8950400152E+00 (Ha/atom) +Total free energy : -1.7685120046E+01 (Ha) +Band structure energy : -4.2451126562E+00 (Ha) +Exchange correlation energy : -4.8893741438E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) --Entropy*kb*T : -2.2710844514E-10 (Ha) -Fermi level : -2.2199605614E-01 (Ha) -RMS force : 1.9797939601E-02 (Ha/Bohr) -Maximum force : 2.3630179638E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Maximum stress : 1.9995447051E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0014610284E+00 (GPa) -Time for stress calculation : 0.044 (sec) +-Entropy*kb*T : -2.2710814618E-10 (Ha) +Fermi level : -2.2199608403E-01 (Ha) +RMS force : 1.9797990212E-02 (Ha/Bohr) +Maximum force : 2.3630187508E-02 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Maximum stress : 1.9995448046E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0014611776E+00 (GPa) +Time for stress calculation : 0.039 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15.440 sec +Total walltime : 12.808 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic index b6d882a3..04541d43 100644 --- a/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation1/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.768512003719815E+01 +Total free energy (Ha): -1.768512004556128E+01 Atomic forces (Ha/Bohr): - -6.0667427045E-03 3.2520689190E-08 -2.2838126515E-02 - -6.0667226226E-03 4.7399932144E-08 2.2838125847E-02 - 1.2133465327E-02 -7.9920621334E-08 6.6746163366E-10 + -6.0668133581E-03 7.9130355749E-09 -2.2838115889E-02 + -6.0667915504E-03 2.4622503155E-08 2.2838112071E-02 + 1.2133604909E-02 -3.2535538730E-08 3.8182016096E-09 Stress (Ha/Bohr): - -1.9995447051E-02 + -1.9995448046E-02 Stress equiv. to all periodic (GPa): - -3.0014610284E+00 + -3.0014611776E+00 diff --git a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout index 9602efc9..0e3136dc 100644 --- a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:48:21 2023 * +* Start time: Tue Sep 5 13:27:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,59 +82,61 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.60 3.60 3.60 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 746.27 MB -Estimated memory per processor : 7.77 MB +Estimated total memory usage : 865.96 MB +Estimated memory per processor : 9.02 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8879189999E+00 1.272E-01 1.537 -2 -5.8964324376E+00 8.116E-02 0.844 -3 -5.8954708532E+00 5.363E-02 0.804 -4 -5.8951544676E+00 2.127E-02 0.792 -5 -5.8949341921E+00 5.983E-03 0.770 -6 -5.8949831482E+00 4.484E-03 0.827 -7 -5.8950021117E+00 1.658E-03 0.777 -8 -5.8950086886E+00 8.790E-04 0.755 -9 -5.8950199223E+00 6.042E-04 0.774 -10 -5.8950334898E+00 2.944E-04 0.728 -11 -5.8950366351E+00 1.334E-04 0.706 -12 -5.8950391748E+00 5.048E-05 0.664 -13 -5.8950397388E+00 4.593E-05 0.627 -14 -5.8950399415E+00 1.289E-05 0.591 -15 -5.8950399784E+00 8.948E-06 0.626 -16 -5.8950400078E+00 4.240E-06 0.577 -17 -5.8950400159E+00 2.268E-06 0.582 -18 -5.8950400159E+00 1.423E-06 0.538 -19 -5.8950400156E+00 1.159E-06 0.560 -20 -5.8950400166E+00 4.898E-07 0.478 +1 -5.8879075728E+00 1.272E-01 1.153 +2 -5.8964315645E+00 8.117E-02 0.595 +3 -5.8954714465E+00 5.363E-02 0.687 +4 -5.8951561947E+00 2.128E-02 0.636 +5 -5.8949359565E+00 5.985E-03 0.598 +6 -5.8949837677E+00 4.484E-03 0.625 +7 -5.8950025765E+00 1.658E-03 0.598 +8 -5.8950091246E+00 8.797E-04 0.633 +9 -5.8950201136E+00 6.041E-04 0.601 +10 -5.8950335419E+00 2.931E-04 0.595 +11 -5.8950365811E+00 1.333E-04 0.559 +12 -5.8950391389E+00 5.046E-05 0.541 +13 -5.8950397295E+00 4.512E-05 0.516 +14 -5.8950399437E+00 1.273E-05 0.474 +15 -5.8950399813E+00 8.959E-06 0.504 +16 -5.8950400110E+00 4.303E-06 0.439 +17 -5.8950400191E+00 2.263E-06 0.440 +18 -5.8950400190E+00 1.433E-06 0.397 +19 -5.8950400181E+00 1.154E-06 0.412 +20 -5.8950400195E+00 4.422E-07 0.350 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950400166E+00 (Ha/atom) -Total free energy : -1.7685120050E+01 (Ha) -Band structure energy : -4.2451082412E+00 (Ha) -Exchange correlation energy : -4.8893751883E+00 (Ha) +Free energy per atom : -5.8950400195E+00 (Ha/atom) +Total free energy : -1.7685120059E+01 (Ha) +Band structure energy : -4.2451090849E+00 (Ha) +Exchange correlation energy : -4.8893751177E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) --Entropy*kb*T : -2.2711292947E-10 (Ha) -Fermi level : -2.2199564773E-01 (Ha) -RMS force : 1.9797714268E-02 (Ha/Bohr) -Maximum force : 2.3630103524E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Maximum stress : 1.9994975412E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0013902318E+00 (GPa) -Time for stress calculation : 0.044 (sec) +-Entropy*kb*T : -2.2711239799E-10 (Ha) +Fermi level : -2.2199575054E-01 (Ha) +RMS force : 1.9797715744E-02 (Ha/Bohr) +Maximum force : 2.3630100797E-02 (Ha/Bohr) +Time for force calculation : 0.026 (sec) +Maximum stress : 1.9994998092E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0013936363E+00 (GPa) +Time for stress calculation : 0.037 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 15.788 sec +Total walltime : 12.153 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic index cfac3151..2aee008c 100644 --- a/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation2/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5000000000 0.2615795539 0.5263661788 Fractional coordinates of O: 0.5000000000 0.5000000000 0.4472676424 -Total free energy (Ha): -1.768512004966246E+01 +Total free energy (Ha): -1.768512005855941E+01 Atomic forces (Ha/Bohr): - 9.3286889857E-08 -2.2837887765E-02 -6.0665547264E-03 - 8.9925090285E-08 2.2838089940E-02 -6.0665839201E-03 - -1.8321198014E-07 -2.0217509730E-07 1.2133138647E-02 + 1.2384621145E-07 -2.2837883118E-02 -6.0665616032E-03 + 1.1981128874E-07 2.2838086321E-02 -6.0665869220E-03 + -2.4365750018E-07 -2.0320230300E-07 1.2133148525E-02 Stress (Ha/Bohr): - -1.9994975412E-02 + -1.9994998092E-02 Stress equiv. to all periodic (GPa): - -3.0013902318E+00 + -3.0013936363E+00 diff --git a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout index 3d3e2972..0d333ffa 100644 --- a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout +++ b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:48:38 2023 * +* Start time: Tue Sep 5 13:28:07 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,60 +82,62 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.60 3.60 3.60 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 746.27 MB -Estimated memory per processor : 7.77 MB +Estimated total memory usage : 865.96 MB +Estimated memory per processor : 9.02 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.8696326560E+00 1.168E-01 1.459 -2 -5.8978978103E+00 8.464E-02 0.808 -3 -5.8961713201E+00 5.696E-02 0.803 -4 -5.8953578264E+00 3.285E-02 0.823 -5 -5.8949338775E+00 6.451E-03 0.819 -6 -5.8950055645E+00 2.761E-03 0.760 -7 -5.8950083041E+00 1.970E-03 0.784 -8 -5.8950200014E+00 9.028E-04 0.754 -9 -5.8950222089E+00 6.119E-04 0.834 -10 -5.8950299622E+00 2.498E-04 0.733 -11 -5.8950366022E+00 1.501E-04 0.700 -12 -5.8950383673E+00 6.954E-05 0.675 -13 -5.8950391992E+00 4.985E-05 0.610 -14 -5.8950398702E+00 2.656E-05 0.613 -15 -5.8950399645E+00 1.079E-05 0.603 -16 -5.8950399958E+00 6.366E-06 0.620 -17 -5.8950400103E+00 4.322E-06 0.579 -18 -5.8950400138E+00 2.784E-06 0.580 -19 -5.8950400133E+00 2.162E-06 0.529 -20 -5.8950400175E+00 1.265E-06 0.515 -21 -5.8950400072E+00 7.260E-07 0.499 +1 -5.8695992914E+00 1.168E-01 1.146 +2 -5.8978987328E+00 8.465E-02 0.610 +3 -5.8961721673E+00 5.697E-02 0.621 +4 -5.8953589758E+00 3.286E-02 0.675 +5 -5.8949356389E+00 6.453E-03 0.690 +6 -5.8950059852E+00 2.762E-03 0.618 +7 -5.8950085446E+00 1.971E-03 0.634 +8 -5.8950202167E+00 9.029E-04 0.616 +9 -5.8950224186E+00 6.104E-04 0.600 +10 -5.8950300933E+00 2.497E-04 0.570 +11 -5.8950365443E+00 1.498E-04 0.542 +12 -5.8950383159E+00 6.946E-05 0.502 +13 -5.8950391788E+00 4.950E-05 0.465 +14 -5.8950398738E+00 2.651E-05 0.464 +15 -5.8950399691E+00 1.044E-05 0.462 +16 -5.8950399983E+00 6.441E-06 0.436 +17 -5.8950400137E+00 4.406E-06 0.456 +18 -5.8950400176E+00 2.841E-06 0.438 +19 -5.8950400156E+00 2.188E-06 0.403 +20 -5.8950400205E+00 1.260E-06 0.384 +21 -5.8950400114E+00 7.172E-07 0.362 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950400072E+00 (Ha/atom) -Total free energy : -1.7685120021E+01 (Ha) -Band structure energy : -4.2451083789E+00 (Ha) -Exchange correlation energy : -4.8893746844E+00 (Ha) +Free energy per atom : -5.8950400114E+00 (Ha/atom) +Total free energy : -1.7685120034E+01 (Ha) +Band structure energy : -4.2451086952E+00 (Ha) +Exchange correlation energy : -4.8893746438E+00 (Ha) Self and correction energy : -2.6913658068E+01 (Ha) --Entropy*kb*T : -2.2710608671E-10 (Ha) -Fermi level : -2.2199550093E-01 (Ha) -RMS force : 1.9798050477E-02 (Ha/Bohr) -Maximum force : 2.3630204601E-02 (Ha/Bohr) -Time for force calculation : 0.026 (sec) -Maximum stress : 1.9995489708E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0014674314E+00 (GPa) -Time for stress calculation : 0.043 (sec) +-Entropy*kb*T : -2.2710648532E-10 (Ha) +Fermi level : -2.2199554886E-01 (Ha) +RMS force : 1.9798099521E-02 (Ha/Bohr) +Maximum force : 2.3630228683E-02 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Maximum stress : 1.9995482760E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0014663884E+00 (GPa) +Time for stress calculation : 0.038 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.480 sec +Total walltime : 12.495 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic index 4e1cd1b5..fe193c1c 100644 --- a/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic +++ b/tests/H2O_wire/high_accuracy_orientation3/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.2615795539 0.5263661788 0.5000000000 Fractional coordinates of O: 0.5000000000 0.4472676424 0.5000000000 -Total free energy (Ha): -1.768512002147780E+01 +Total free energy (Ha): -1.768512003420266E+01 Atomic forces (Ha/Bohr): - -2.2838110785E-02 -6.0668778216E-03 1.2732721726E-07 - 2.2838118560E-02 -6.0668698784E-03 1.4902658381E-07 - -7.7747821123E-09 1.2133747700E-02 -2.7635380106E-07 + -2.2838128579E-02 -6.0669259606E-03 8.6104187029E-08 + 2.2838130499E-02 -6.0669159498E-03 1.0969118076E-07 + -1.9195447372E-09 1.2133841910E-02 -1.9579536778E-07 Stress (Ha/Bohr): - -1.9995489708E-02 + -1.9995482760E-02 Stress equiv. to all periodic (GPa): - -3.0014674314E+00 + -3.0014663884E+00 diff --git a/tests/H2O_wire/standard_orientation1/H2O_wire.refout b/tests/H2O_wire/standard_orientation1/H2O_wire.refout index 7e970d1c..c9d18ff8 100644 --- a/tests/H2O_wire/standard_orientation1/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation1/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:53 2023 * +* Start time: Tue Sep 5 11:53:37 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 6.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,59 +82,60 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.20 4.20 4.20 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 87.69 MB -Estimated memory per processor : 1.83 MB +Estimated total memory usage : 101.54 MB +Estimated memory per processor : 2.12 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9047047135E+00 1.233E-01 0.216 -2 -5.8978236115E+00 7.823E-02 0.114 -3 -5.8954493454E+00 4.642E-02 0.119 -4 -5.8949837166E+00 1.034E-02 0.111 -5 -5.8949160781E+00 5.407E-03 0.114 -6 -5.8949740738E+00 1.771E-03 0.102 -7 -5.8949793596E+00 1.273E-03 0.111 -8 -5.8949913630E+00 6.134E-04 0.109 -9 -5.8950035161E+00 2.650E-04 0.103 -10 -5.8950073036E+00 1.770E-04 0.106 -11 -5.8950118918E+00 6.045E-05 0.089 -12 -5.8950123936E+00 4.567E-05 0.092 -13 -5.8950127818E+00 3.225E-05 0.088 -14 -5.8950128808E+00 1.072E-05 0.087 -15 -5.8950129156E+00 6.182E-06 0.087 -16 -5.8950129298E+00 5.152E-06 0.087 -17 -5.8950129308E+00 2.895E-06 0.084 -18 -5.8950129351E+00 1.914E-06 0.081 -19 -5.8950129324E+00 1.021E-06 0.078 -20 -5.8950129389E+00 3.355E-07 0.071 -Total number of SCF: 20 +1 -5.9047046483E+00 1.233E-01 0.173 +2 -5.8978238862E+00 7.824E-02 0.090 +3 -5.8954503193E+00 4.642E-02 0.096 +4 -5.8949857481E+00 1.035E-02 0.089 +5 -5.8949175097E+00 5.407E-03 0.089 +6 -5.8949745515E+00 1.772E-03 0.110 +7 -5.8949797856E+00 1.274E-03 0.087 +8 -5.8949915680E+00 6.136E-04 0.085 +9 -5.8950036438E+00 2.646E-04 0.080 +10 -5.8950073346E+00 1.769E-04 0.083 +11 -5.8950118302E+00 5.978E-05 0.067 +12 -5.8950123712E+00 4.527E-05 0.069 +13 -5.8950127884E+00 3.163E-05 0.067 +14 -5.8950128844E+00 1.069E-05 0.066 +15 -5.8950129201E+00 6.060E-06 0.066 +16 -5.8950129331E+00 5.048E-06 0.063 +17 -5.8950129355E+00 2.756E-06 0.063 +18 -5.8950129382E+00 1.926E-06 0.061 +19 -5.8950129346E+00 9.276E-07 0.055 +Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950129389E+00 (Ha/atom) -Total free energy : -1.7685038817E+01 (Ha) -Band structure energy : -4.2455000292E+00 (Ha) -Exchange correlation energy : -4.8893198760E+00 (Ha) +Free energy per atom : -5.8950129346E+00 (Ha/atom) +Total free energy : -1.7685038804E+01 (Ha) +Band structure energy : -4.2454896761E+00 (Ha) +Exchange correlation energy : -4.8893209912E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422689164E-09 (Ha) -Fermi level : -1.5311737828E-01 (Ha) -RMS force : 1.9649549832E-02 (Ha/Bohr) -Maximum force : 2.3570110396E-02 (Ha/Bohr) -Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064408899E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0118126997E+00 (GPa) -Time for stress calculation : 0.017 (sec) +-Entropy*kb*T : -3.7422682491E-09 (Ha) +Fermi level : -1.5311779779E-01 (Ha) +RMS force : 1.9649152462E-02 (Ha/Bohr) +Maximum force : 2.3569995160E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Maximum stress : 2.0064026842E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0117553502E+00 (GPa) +Time for stress calculation : 0.015 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.545 sec +Total walltime : 1.741 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic index 6a4eb21a..22687959 100644 --- a/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation1/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.768503881675597E+01 +Total free energy (Ha): -1.768503880374869E+01 Atomic forces (Ha/Bohr): - -5.9042153289E-03 -1.0100893139E-07 -2.2818638069E-02 - -5.9042155374E-03 -1.0055280949E-07 2.2818640252E-02 - 1.1808430866E-02 2.0156174088E-07 -2.1833898245E-09 + -5.9037353106E-03 1.4274258113E-07 -2.2818645473E-02 + -5.9037346205E-03 1.4303483667E-07 2.2818642687E-02 + 1.1807469931E-02 -2.8577741780E-07 2.7851776357E-09 Stress (Ha/Bohr): - -2.0064408899E-02 + -2.0064026842E-02 Stress equiv. to all periodic (GPa): - -3.0118126997E+00 + -3.0117553502E+00 diff --git a/tests/H2O_wire/standard_orientation2/H2O_wire.refout b/tests/H2O_wire/standard_orientation2/H2O_wire.refout index 5e6edcad..d1263cfa 100644 --- a/tests/H2O_wire/standard_orientation2/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation2/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:17:59 2023 * +* Start time: Tue Sep 5 11:53:42 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,58 +82,60 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.20 4.20 4.20 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 87.69 MB -Estimated memory per processor : 1.83 MB +Estimated total memory usage : 101.54 MB +Estimated memory per processor : 2.12 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9039069967E+00 1.243E-01 0.217 -2 -5.8977985125E+00 7.833E-02 0.116 -3 -5.8954248063E+00 4.631E-02 0.122 -4 -5.8950205994E+00 1.212E-02 0.116 -5 -5.8949089417E+00 5.319E-03 0.114 -6 -5.8949767304E+00 1.805E-03 0.102 -7 -5.8949785562E+00 1.366E-03 0.112 -8 -5.8949885739E+00 6.197E-04 0.111 -9 -5.8950008745E+00 4.624E-04 0.109 -10 -5.8950071007E+00 1.707E-04 0.108 -11 -5.8950118395E+00 6.249E-05 0.093 -12 -5.8950122714E+00 4.193E-05 0.095 -13 -5.8950128173E+00 3.001E-05 0.091 -14 -5.8950128776E+00 1.096E-05 0.090 -15 -5.8950129164E+00 6.203E-06 0.087 -16 -5.8950129288E+00 4.408E-06 0.088 -17 -5.8950129352E+00 1.977E-06 0.082 -18 -5.8950129336E+00 1.255E-06 0.081 -19 -5.8950129341E+00 7.893E-07 0.082 +1 -5.9039064675E+00 1.242E-01 0.172 +2 -5.8977990003E+00 7.833E-02 0.099 +3 -5.8954256954E+00 4.631E-02 0.100 +4 -5.8950227589E+00 1.214E-02 0.093 +5 -5.8949106464E+00 5.319E-03 0.091 +6 -5.8949771415E+00 1.805E-03 0.079 +7 -5.8949789879E+00 1.367E-03 0.089 +8 -5.8949888482E+00 6.198E-04 0.088 +9 -5.8950010515E+00 4.605E-04 0.084 +10 -5.8950071267E+00 1.708E-04 0.083 +11 -5.8950117753E+00 6.273E-05 0.082 +12 -5.8950122379E+00 4.196E-05 0.071 +13 -5.8950128189E+00 3.010E-05 0.069 +14 -5.8950128811E+00 1.097E-05 0.067 +15 -5.8950129198E+00 6.236E-06 0.065 +16 -5.8950129325E+00 4.439E-06 0.072 +17 -5.8950129389E+00 2.006E-06 0.060 +18 -5.8950129372E+00 1.278E-06 0.059 +19 -5.8950129382E+00 7.996E-07 0.059 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950129341E+00 (Ha/atom) -Total free energy : -1.7685038802E+01 (Ha) -Band structure energy : -4.2454983840E+00 (Ha) -Exchange correlation energy : -4.8893194752E+00 (Ha) +Free energy per atom : -5.8950129382E+00 (Ha/atom) +Total free energy : -1.7685038814E+01 (Ha) +Band structure energy : -4.2454989496E+00 (Ha) +Exchange correlation energy : -4.8893194150E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422657174E-09 (Ha) -Fermi level : -1.5311775956E-01 (Ha) -RMS force : 1.9649863401E-02 (Ha/Bohr) -Maximum force : 2.3570270088E-02 (Ha/Bohr) -Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064753682E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0118644541E+00 (GPa) -Time for stress calculation : 0.017 (sec) +-Entropy*kb*T : -3.7422660852E-09 (Ha) +Fermi level : -1.5311858193E-01 (Ha) +RMS force : 1.9649904547E-02 (Ha/Bohr) +Maximum force : 2.3570293328E-02 (Ha/Bohr) +Time for force calculation : 0.009 (sec) +Maximum stress : 2.0064752348E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0118642540E+00 (GPa) +Time for stress calculation : 0.014 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.729 sec +Total walltime : 1.765 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic index d41b39c5..362d4b95 100644 --- a/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation2/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.5000000000 0.2615795539 0.5263661788 Fractional coordinates of O: 0.5000000000 0.5000000000 0.4472676424 -Total free energy (Ha): -1.768503880236558E+01 +Total free energy (Ha): -1.768503881447789E+01 Atomic forces (Ha/Bohr): - 1.3104343745E-07 -2.2818713918E-02 -5.9045683277E-03 - 1.3123008037E-07 2.2818625366E-02 -5.9045676054E-03 - -2.6227351781E-07 8.8552050039E-08 1.1809135933E-02 + 1.5966494079E-07 -2.2818726616E-02 -5.9046120254E-03 + 1.5991514139E-07 2.2818627368E-02 -5.9046112364E-03 + -3.1958008219E-07 9.9248030880E-08 1.1809223262E-02 Stress (Ha/Bohr): - -2.0064753682E-02 + -2.0064752348E-02 Stress equiv. to all periodic (GPa): - -3.0118644541E+00 + -3.0118642540E+00 diff --git a/tests/H2O_wire/standard_orientation3/H2O_wire.refout b/tests/H2O_wire/standard_orientation3/H2O_wire.refout index 762b8ff6..38e46ad2 100644 --- a/tests/H2O_wire/standard_orientation3/H2O_wire.refout +++ b/tests/H2O_wire/standard_orientation3/H2O_wire.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:05 2023 * +* Start time: Tue Sep 5 11:53:47 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,59 +82,61 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.20 4.20 4.20 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 87.69 MB -Estimated memory per processor : 1.83 MB +Estimated total memory usage : 101.54 MB +Estimated memory per processor : 2.12 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9029299426E+00 1.282E-01 0.212 -2 -5.8976400850E+00 7.743E-02 0.116 -3 -5.8954976099E+00 4.698E-02 0.119 -4 -5.8949298405E+00 8.204E-03 0.111 -5 -5.8949050381E+00 5.477E-03 0.115 -6 -5.8949699667E+00 1.815E-03 0.105 -7 -5.8949776271E+00 1.128E-03 0.110 -8 -5.8949907033E+00 6.149E-04 0.111 -9 -5.8950052863E+00 2.347E-04 0.103 -10 -5.8950075266E+00 1.806E-04 0.107 -11 -5.8950117422E+00 7.711E-05 0.091 -12 -5.8950122335E+00 4.549E-05 0.091 -13 -5.8950126830E+00 3.060E-05 0.090 -14 -5.8950128735E+00 1.101E-05 0.088 -15 -5.8950129109E+00 1.004E-05 0.089 -16 -5.8950129278E+00 4.326E-06 0.086 -17 -5.8950129328E+00 2.317E-06 0.084 -18 -5.8950129341E+00 2.069E-06 0.083 -19 -5.8950129315E+00 1.043E-06 0.074 -20 -5.8950129300E+00 6.892E-07 0.088 +1 -5.9029277065E+00 1.282E-01 0.184 +2 -5.8976400516E+00 7.743E-02 0.093 +3 -5.8954985624E+00 4.698E-02 0.094 +4 -5.8949321035E+00 8.209E-03 0.091 +5 -5.8949068066E+00 5.477E-03 0.094 +6 -5.8949703871E+00 1.816E-03 0.085 +7 -5.8949781521E+00 1.127E-03 0.086 +8 -5.8949909307E+00 6.151E-04 0.089 +9 -5.8950053649E+00 2.347E-04 0.080 +10 -5.8950075637E+00 1.802E-04 0.084 +11 -5.8950116734E+00 7.599E-05 0.070 +12 -5.8950122010E+00 4.550E-05 0.070 +13 -5.8950126836E+00 3.018E-05 0.069 +14 -5.8950128769E+00 1.100E-05 0.067 +15 -5.8950129152E+00 1.007E-05 0.067 +16 -5.8950129315E+00 4.290E-06 0.067 +17 -5.8950129365E+00 2.270E-06 0.063 +18 -5.8950129376E+00 2.064E-06 0.063 +19 -5.8950129351E+00 1.042E-06 0.056 +20 -5.8950129337E+00 6.770E-07 0.055 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.8950129300E+00 (Ha/atom) -Total free energy : -1.7685038790E+01 (Ha) -Band structure energy : -4.2455024505E+00 (Ha) -Exchange correlation energy : -4.8893193303E+00 (Ha) +Free energy per atom : -5.8950129337E+00 (Ha/atom) +Total free energy : -1.7685038801E+01 (Ha) +Band structure energy : -4.2455027298E+00 (Ha) +Exchange correlation energy : -4.8893193014E+00 (Ha) Self and correction energy : -2.6913568059E+01 (Ha) --Entropy*kb*T : -3.7422683827E-09 (Ha) -Fermi level : -1.5311818561E-01 (Ha) -RMS force : 1.9649357970E-02 (Ha/Bohr) -Maximum force : 2.3570236438E-02 (Ha/Bohr) +-Entropy*kb*T : -3.7422674801E-09 (Ha) +Fermi level : -1.5311886529E-01 (Ha) +RMS force : 1.9649362789E-02 (Ha/Bohr) +Maximum force : 2.3570233025E-02 (Ha/Bohr) Time for force calculation : 0.010 (sec) -Maximum stress : 2.0064519047E-02 (Ha/Bohr) -Maximum stress equiv. to periodic : 3.0118292337E+00 (GPa) -Time for stress calculation : 0.019 (sec) +Maximum stress : 2.0064519607E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0118293179E+00 (GPa) +Time for stress calculation : 0.017 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.644 sec +Total walltime : 2.910 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic b/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic index 0afd8c44..ecb5335f 100644 --- a/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic +++ b/tests/H2O_wire/standard_orientation3/H2O_wire.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of H: 0.2615795539 0.5263661788 0.5000000000 Fractional coordinates of O: 0.5000000000 0.4472676424 0.5000000000 -Total free energy (Ha): -1.768503879008381E+01 +Total free energy (Ha): -1.768503880098076E+01 Atomic forces (Ha/Bohr): - -2.2818871220E-02 -5.9038056012E-03 -2.9132932041E-09 - 2.2818877816E-02 -5.9038005553E-03 3.8288570796E-09 - -6.5959709062E-09 1.1807606156E-02 -9.1556387549E-10 + -2.2818865306E-02 -5.9038160522E-03 -2.8471003249E-09 + 2.2818871567E-02 -5.9038110803E-03 3.8082494913E-09 + -6.2604595660E-09 1.1807627132E-02 -9.6114916638E-10 Stress (Ha/Bohr): - -2.0064519047E-02 + -2.0064519607E-02 Stress equiv. to all periodic (GPa): - -3.0118292337E+00 + -3.0118293179E+00 diff --git a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.inpt b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.inpt index afc3a45e..f4fd3a11 100644 --- a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.inpt +++ b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.inpt @@ -12,7 +12,7 @@ BC: D D P EXCHANGE_CORRELATION: GGA_PBE ELEC_TEMP_TYPE: fd SMEARING: 0.003674932 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-4 NSTATES: 8 #MIXING_VARIABLE: density diff --git a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout index 734ed424..a92bc529 100644 --- a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout +++ b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:35 2023 * +* Start time: Tue Sep 5 13:53:49 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,9 +28,9 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-04 MIXING_VARIABLE: density @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 6.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,51 +83,57 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.50 3.50 3.50 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 5.85 MB -Estimated memory per processor : 62.42 kB +Estimated total memory usage : 6.79 MB +Estimated memory per processor : 72.48 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9507576644E+00 1.512E-01 0.056 -2 -5.9396430800E+00 8.391E-02 0.027 -3 -5.9370801634E+00 5.108E-02 0.010 -4 -5.9364800612E+00 9.825E-03 0.009 -5 -5.9364558485E+00 6.132E-03 0.019 -6 -5.9364825818E+00 2.382E-03 0.008 -7 -5.9364989308E+00 1.481E-03 0.008 -8 -5.9365142674E+00 8.275E-04 0.008 -9 -5.9365392053E+00 3.465E-04 0.008 -10 -5.9365482952E+00 1.886E-04 0.012 -11 -5.9365500333E+00 7.590E-05 0.008 -12 -5.9365514779E+00 2.512E-05 0.007 -13 -5.9365516044E+00 1.915E-05 0.007 -14 -5.9365518017E+00 1.449E-05 0.006 -15 -5.9365517603E+00 8.058E-06 0.006 -Total number of SCF: 15 +1 -5.9507588521E+00 1.512E-01 0.065 +2 -5.9396440917E+00 8.391E-02 0.008 +3 -5.9370818173E+00 5.108E-02 0.010 +4 -5.9364828256E+00 9.830E-03 0.019 +5 -5.9364574211E+00 6.131E-03 0.009 +6 -5.9364833278E+00 2.383E-03 0.037 +7 -5.9364995757E+00 1.477E-03 0.008 +8 -5.9365146250E+00 8.275E-04 0.008 +9 -5.9365393927E+00 3.468E-04 0.008 +10 -5.9365479312E+00 1.845E-04 0.007 +11 -5.9365497971E+00 7.611E-05 0.008 +12 -5.9365514905E+00 2.987E-05 0.006 +13 -5.9365515917E+00 1.895E-05 0.007 +14 -5.9365517188E+00 1.501E-05 0.006 +15 -5.9365517492E+00 7.210E-06 0.006 +16 -5.9365517607E+00 2.894E-06 0.006 +17 -5.9365517646E+00 2.231E-06 0.007 +18 -5.9365517676E+00 1.436E-06 0.005 +19 -5.9365517701E+00 9.773E-07 0.006 +Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9365517603E+00 (Ha/atom) -Total free energy : -1.7809655281E+01 (Ha) -Band structure energy : -4.2067995595E+00 (Ha) -Exchange correlation energy : -4.9631277343E+00 (Ha) +Free energy per atom : -5.9365517701E+00 (Ha/atom) +Total free energy : -1.7809655310E+01 (Ha) +Band structure energy : -4.2069440820E+00 (Ha) +Exchange correlation energy : -4.9631239242E+00 (Ha) Self and correction energy : -2.7024665139E+01 (Ha) --Entropy*kb*T : -9.7274363045E-07 (Ha) -Fermi level : -1.4499481667E-01 (Ha) -RMS force : 3.8535572449E-02 (Ha/Bohr) -Maximum force : 4.3691253696E-02 (Ha/Bohr) -Time for force calculation : 0.003 (sec) +-Entropy*kb*T : -9.7274363043E-07 (Ha) +Fermi level : -1.4501209337E-01 (Ha) +RMS force : 3.8527859352E-02 (Ha/Bohr) +Maximum force : 4.3690377184E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.653 sec +Total walltime : 0.359 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic index 5a6b8aca..a285fe7b 100644 --- a/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic +++ b/tests/H2O_wire_quick/high_accuracy/H2O_wire_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.780965528090190E+01 +Total free energy (Ha): -1.780965531022251E+01 Atomic forces (Ha/Bohr): - 1.4112107231E-02 1.9319868547E-06 -4.1349414449E-02 - 1.4112107790E-02 1.9326411515E-06 4.1349408627E-02 - -2.8224215021E-02 -3.8646280062E-06 5.8227644121E-09 + 1.4101412220E-02 1.5700700265E-07 -4.1352136969E-02 + 1.4101412217E-02 1.5686164754E-07 4.1352136176E-02 + -2.8202824436E-02 -3.1386865019E-07 7.9284980034E-10 diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.inpt b/tests/H2O_wire_quick/standard/H2O_wire_quick.inpt index afc3a45e..f4fd3a11 100644 --- a/tests/H2O_wire_quick/standard/H2O_wire_quick.inpt +++ b/tests/H2O_wire_quick/standard/H2O_wire_quick.inpt @@ -12,7 +12,7 @@ BC: D D P EXCHANGE_CORRELATION: GGA_PBE ELEC_TEMP_TYPE: fd SMEARING: 0.003674932 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-4 NSTATES: 8 #MIXING_VARIABLE: density diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.refout b/tests/H2O_wire_quick/standard/H2O_wire_quick.refout index c7d0bc05..555870cf 100644 --- a/tests/H2O_wire_quick/standard/H2O_wire_quick.refout +++ b/tests/H2O_wire_quick/standard/H2O_wire_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:41 2023 * +* Start time: Tue Sep 5 11:58:36 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,9 +28,9 @@ CALC_PRES: 0 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-04 MIXING_VARIABLE: density @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 14.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 6.000000000000000 Volume: 1.1760000000E+03 (Bohr^3) +Density: 1.5319175170E-02 (amu/Bohr^3), 1.7166473238E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,52 +83,59 @@ Total number of atoms : 3 Total number of electrons : 8 Atom type 1 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 3.50 3.50 3.50 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 5.85 MB -Estimated memory per processor : 124.84 kB +Estimated total memory usage : 6.79 MB +Estimated memory per processor : 144.75 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.9506380864E+00 1.504E-01 0.045 -2 -5.9396824070E+00 8.443E-02 0.009 -3 -5.9370637545E+00 5.105E-02 0.009 -4 -5.9365169362E+00 1.135E-02 0.009 -5 -5.9364451403E+00 6.253E-03 0.010 -6 -5.9364822366E+00 2.434E-03 0.008 -7 -5.9364956776E+00 1.419E-03 0.008 -8 -5.9365136341E+00 8.490E-04 0.008 -9 -5.9365392739E+00 3.018E-04 0.007 -10 -5.9365464863E+00 2.928E-04 0.008 -11 -5.9365500384E+00 7.915E-05 0.007 -12 -5.9365510810E+00 6.344E-05 0.007 -13 -5.9365515950E+00 1.928E-05 0.007 -14 -5.9365516841E+00 1.507E-05 0.007 -15 -5.9365517836E+00 1.130E-05 0.007 -16 -5.9365517824E+00 6.509E-06 0.006 -Total number of SCF: 16 +1 -5.9506397599E+00 1.504E-01 0.033 +2 -5.9396832567E+00 8.443E-02 0.009 +3 -5.9370654585E+00 5.106E-02 0.009 +4 -5.9365195529E+00 1.135E-02 0.008 +5 -5.9364469501E+00 6.253E-03 0.009 +6 -5.9364830033E+00 2.435E-03 0.007 +7 -5.9364963397E+00 1.417E-03 0.010 +8 -5.9365140042E+00 8.493E-04 0.008 +9 -5.9365394696E+00 3.021E-04 0.007 +10 -5.9365466106E+00 2.903E-04 0.007 +11 -5.9365498334E+00 7.787E-05 0.007 +12 -5.9365510781E+00 5.973E-05 0.007 +13 -5.9365515863E+00 1.958E-05 0.006 +14 -5.9365516765E+00 1.437E-05 0.006 +15 -5.9365517248E+00 1.118E-05 0.006 +16 -5.9365517545E+00 6.036E-06 0.006 +17 -5.9365517667E+00 4.796E-06 0.006 +18 -5.9365517664E+00 3.453E-06 0.007 +19 -5.9365517643E+00 1.530E-06 0.005 +20 -5.9365517672E+00 1.121E-06 0.006 +21 -5.9365517596E+00 3.246E-07 0.005 +Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.9365517824E+00 (Ha/atom) -Total free energy : -1.7809655347E+01 (Ha) -Band structure energy : -4.2068516275E+00 (Ha) -Exchange correlation energy : -4.9631289926E+00 (Ha) +Free energy per atom : -5.9365517596E+00 (Ha/atom) +Total free energy : -1.7809655279E+01 (Ha) +Band structure energy : -4.2069578758E+00 (Ha) +Exchange correlation energy : -4.9631240432E+00 (Ha) Self and correction energy : -2.7024665139E+01 (Ha) --Entropy*kb*T : -9.7274363050E-07 (Ha) -Fermi level : -1.4500651512E-01 (Ha) -RMS force : 3.8529860064E-02 (Ha/Bohr) -Maximum force : 4.3692429599E-02 (Ha/Bohr) +-Entropy*kb*T : -9.7274363049E-07 (Ha) +Fermi level : -1.4501774634E-01 (Ha) +RMS force : 3.8528283663E-02 (Ha/Bohr) +Maximum force : 4.3690649878E-02 (Ha/Bohr) Time for force calculation : 0.003 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.869 sec +Total walltime : 0.232 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic b/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic index 9de92097..2f4bf7d8 100644 --- a/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic +++ b/tests/H2O_wire_quick/standard/H2O_wire_quick.refstatic @@ -6,8 +6,8 @@ Fractional coordinates of H: 0.5263661788 0.5000000000 0.2615795539 Fractional coordinates of O: 0.4472676424 0.5000000000 0.5000000000 -Total free energy (Ha): -1.780965534731322E+01 +Total free energy (Ha): -1.780965527873187E+01 Atomic forces (Ha/Bohr): - 1.4102372016E-02 -5.7625973739E-07 -4.1353978133E-02 - 1.4102385822E-02 -5.6854424839E-07 4.1353934473E-02 - -2.8204757839E-02 1.1448039858E-06 4.3660069672E-08 + 1.4101777558E-02 2.0941635837E-08 -4.1352296541E-02 + 1.4101777419E-02 2.0972756277E-08 4.1352300546E-02 + -2.8203554977E-02 -4.1914392114E-08 -4.0043780542E-09 diff --git a/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd b/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd index a8e599c2..1c65e552 100644 --- a/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd +++ b/tests/He16_NVKG/high_accuracy/He16_NVKG.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 13.84 +:MDTM: 10.81 :TEL: 800 :TIO: 800 :TEN: -2.7879180692E+00 @@ -34,7 +35,7 @@ :KENIG: 3.8001738761E-03 :FEN: -2.7914807322E+00 :UEN: -2.7914807322E+00 -:TSEN: -6.3455460154E-13 +:TSEN: -6.3400682118E-13 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0377780464E+00 @@ -70,698 +71,808 @@ 6.6601389902E-04 -6.2844761766E-04 -2.9394701979E-04 1.9681044518E-04 -1.8879595279E-04 -8.8236912610E-04 :F: - 2.7171101939E-08 1.4991515886E-08 5.1223726421E-08 - -9.4949648961E-08 1.0863504165E-07 -1.1686077694E-07 - -3.1703678106E-08 -6.7881098791E-08 4.9182999705E-08 - 1.3215179517E-07 -2.6695444323E-08 1.3231124620E-08 - -1.0819480713E-07 -2.6433815618E-08 -9.2860797666E-08 - 1.4612613949E-08 -7.9200656551E-09 7.6517836396E-08 - 1.1802801799E-07 -6.5710960259E-09 1.6763410664E-07 - 1.7650503772E-08 -5.2494199959E-09 -1.1187865448E-07 - 2.1677256721E-07 1.7138508754E-07 -5.1490416361E-08 - -8.7679539861E-08 -1.8039135153E-08 3.0800438349E-08 - -1.4596249503E-07 -2.8584130028E-08 1.1584531232E-08 - -6.8071689160E-08 -8.7917993494E-08 -2.1659600725E-08 - -3.4647570808E-08 6.8989550680E-08 -5.8576855144E-08 - 1.4650054457E-07 -2.6802503654E-08 3.0690626598E-08 - 2.7041945012E-08 -1.8417189008E-08 -8.8477968987E-08 - -1.2871966056E-07 -4.3489304012E-08 1.1093968034E-07 + 2.5493419818E-08 1.1115719885E-08 5.1922961212E-08 + -9.9728138167E-08 1.0706867204E-07 -1.1917674579E-07 + -3.7746934483E-08 -6.5357604121E-08 4.9503759192E-08 + 1.2861578456E-07 -2.3220688492E-08 1.3956356018E-08 + -1.0644058722E-07 -2.9269148047E-08 -9.5410266765E-08 + 2.0399448633E-08 -1.0535033861E-08 7.9086341262E-08 + 1.2195260782E-07 -3.8905098620E-09 1.6807752853E-07 + 2.1426769944E-08 -3.3949186263E-09 -1.1189552613E-07 + 2.2489832197E-07 1.7009945683E-07 -5.3123951731E-08 + -8.4619978591E-08 -2.2319316370E-08 3.2858070922E-08 + -1.4242693075E-07 -2.5329448849E-08 9.8060528136E-09 + -6.2502952858E-08 -8.5818170906E-08 -2.0350981623E-08 + -4.0610745360E-08 6.6026418138E-08 -5.8418573891E-08 + 1.4238906494E-07 -3.1719212591E-08 3.0885709026E-08 + 2.4483475999E-08 -1.3659833585E-08 -8.9689512770E-08 + -1.3558262627E-07 -3.9796381587E-08 1.1196877971E-07 :STRIO: -2.2449267778E+00 1.7333727138E-01 8.5338087862E-01 1.7333727138E-01 -2.7764647644E+00 4.7873701357E-01 8.5338087862E-01 4.7873701357E-01 -2.4567603888E+00 :STRESS: - -7.7677903628E+01 8.2030193311E-07 -7.2867188832E-07 - 8.2030193311E-07 -1.7076859422E+02 7.5170353779E-07 - -7.2867188832E-07 7.5170353779E-07 -1.7076859362E+02 + -7.7677901412E+01 8.5329481431E-07 -7.5369462103E-07 + 8.5329481431E-07 -1.7076859447E+02 7.8095548006E-07 + -7.5369462103E-07 7.8095548006E-07 -1.7076859382E+02 :PRESIO: 2.4927173104E+00 -:PRES: 1.3973836382E+02 +:PRES: 1.3973836324E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -2.7879180692E+00 0.0000000000E+00 +:KENST: 3.5626630089E-03 0.0000000000E+00 +:FENST: -2.7914807322E+00 0.0000000000E+00 +:UENST: -2.7914807322E+00 0.0000000000E+00 +:TSENST: -6.3400682118E-13 0.0000000000E+00 +:AVGV: + 9.7235088282E-04 +:MAXV: + 1.4106099112E-03 :MIND: - 3.0377780464E+00 +He - He: 3.0377780464E+00 :MDSTEP: 2 -:MDTM: 12.60 +:MDTM: 7.68 :TEL: 800 :TIO: 800 -:TEN: -2.7879119066E+00 +:TEN: -2.7879119067E+00 :KEN: 3.5626630089E-03 :KENIG: 3.8001738761E-03 :FEN: -2.7914745697E+00 :UEN: -2.7914745697E+00 -:TSEN: -6.4037549166E-13 +:TSEN: -6.4047602805E-13 :R: - 1.2137028255E+01 6.0739065318E+00 1.3987586846E-02 - 4.0401304971E-03 2.5200975356E-02 3.0323321158E+00 - 1.2148595154E+01 3.0209670856E+00 1.1078250437E-02 - 1.2144490898E+01 3.0224321992E+00 3.0480624881E+00 - 3.0352195622E+00 6.0587555302E+00 1.1071384211E-02 - 3.0251212445E+00 6.0748875631E+00 3.0537083662E+00 - 3.0378388470E+00 3.0224800710E+00 1.4427910185E-02 - 3.0547108409E+00 3.0374326858E+00 3.0187614914E+00 - 6.1073788325E+00 6.0717459391E+00 6.0715021631E+00 - 6.0769733418E+00 1.2752706171E-02 3.0171939430E+00 - 6.0710814197E+00 3.0724289659E+00 1.8937239963E-03 - 6.0776879991E+00 3.0535774385E+00 3.0570286554E+00 - 9.1064421475E+00 1.9500859396E-03 6.0552708212E+00 - 9.0853305191E+00 6.4645649282E-04 3.0384179233E+00 - 9.1298544972E+00 3.0221895137E+00 6.0682647853E+00 - 9.1182159820E+00 3.0330949944E+00 3.0158910411E+00 + 1.2137028255E+01 6.0739065316E+00 1.3987586859E-02 + 4.0401302909E-03 2.5200975260E-02 3.0323321157E+00 + 1.2148595153E+01 3.0209670857E+00 1.1078250437E-02 + 1.2144490898E+01 3.0224321994E+00 3.0480624881E+00 + 3.0352195622E+00 6.0587555301E+00 1.1071384091E-02 + 3.0251212447E+00 6.0748875630E+00 3.0537083663E+00 + 3.0378388472E+00 3.0224800711E+00 1.4427910187E-02 + 3.0547108410E+00 3.0374326859E+00 3.0187614914E+00 + 6.1073788328E+00 6.0717459391E+00 6.0715021631E+00 + 6.0769733420E+00 1.2752705976E-02 3.0171939431E+00 + 6.0710814198E+00 3.0724289660E+00 1.8937239191E-03 + 6.0776879993E+00 3.0535774386E+00 3.0570286554E+00 + 9.1064421472E+00 1.9500858124E-03 6.0552708212E+00 + 9.0853305189E+00 6.4645628476E-04 3.0384179233E+00 + 9.1298544971E+00 3.0221895139E+00 6.0682647852E+00 + 9.1182159817E+00 3.0330949945E+00 3.0158910412E+00 :V: - -5.6880945826E-04 -7.1649034460E-05 5.6174989823E-04 - 1.6069540601E-04 1.0130740676E-03 -2.1822547315E-04 - -9.8591671798E-05 -6.7621637733E-04 4.4743138407E-04 - -2.6520816341E-04 -6.1197179265E-04 4.1799709328E-04 - -1.0065056008E-04 -6.8008297512E-04 4.4830021434E-04 - -5.1113226746E-04 -2.6072402743E-05 6.4656093239E-04 - 8.0044443406E-07 -6.2033632036E-04 5.7625558483E-04 - 6.8348891683E-04 -1.2577069825E-05 -7.6595881849E-04 - 1.2827584632E-03 -1.4762336608E-04 -1.6777051971E-04 - 5.0882526324E-05 5.1721562204E-04 -8.3279329654E-04 - -1.8148574274E-04 1.3950753439E-03 8.0771489047E-05 - 8.8481580474E-05 6.3633677952E-04 7.7918535146E-04 - -2.7528428022E-04 7.5623418378E-05 -8.1677436948E-04 - -1.1287723674E-03 2.4380871892E-05 2.4424395858E-05 - 6.6549222702E-04 -6.2785876093E-04 -2.9682314686E-04 - 1.9733494700E-04 -1.8731800384E-04 -8.8433071926E-04 + -5.6881043000E-04 -7.1650929609E-05 5.6174940707E-04 + 1.6069455713E-04 1.0130725858E-03 -2.1822458834E-04 + -9.8591655583E-05 -6.7621530733E-04 4.4743105998E-04 + -2.6520849227E-04 -6.1196984727E-04 4.1799840056E-04 + -1.0065026153E-04 -6.8008371450E-04 4.4829998511E-04 + -5.1113246747E-04 -2.6072737933E-05 6.4656239791E-04 + 8.0025147450E-07 -6.2033706531E-04 5.7625444097E-04 + 6.8348909202E-04 -1.2576817012E-05 -7.6595791574E-04 + 1.2827589099E-03 -1.4762174281E-04 -1.6777134414E-04 + 5.0881745986E-05 5.1721683247E-04 -8.3279358733E-04 + -1.8148565339E-04 1.3950751310E-03 8.0771735852E-05 + 8.8482114133E-05 6.3633686783E-04 7.7918608423E-04 + -2.7528364949E-04 7.5622429454E-05 -8.1677482929E-04 + -1.1287721115E-03 2.4379968682E-05 2.4423960707E-05 + 6.6549270826E-04 -6.2785837803E-04 -2.9682400800E-04 + 1.9733534234E-04 -1.8731727542E-04 -8.8433119955E-04 :F: - -1.1045504276E-04 -2.9687394063E-03 -1.7529670511E-03 - -1.4226093368E-03 -2.5776002895E-03 9.6842508919E-04 - 1.7814929342E-03 1.4730310917E-03 9.4350588380E-05 - 1.2452664149E-03 4.4666886770E-03 1.6314895066E-03 - 1.5549855439E-03 -1.0468106680E-03 7.6807361297E-04 - -7.6001024458E-05 5.4005588768E-04 1.9950126747E-03 - -9.7251291632E-04 -1.5867539575E-03 -3.6763710333E-03 - -8.9395027632E-05 8.0328721678E-04 1.0648989948E-03 - -1.2027471784E-03 3.6488662991E-03 -2.4091041061E-03 - -3.7254215994E-03 1.3759746831E-03 -1.0200414418E-03 - -4.8573013670E-04 -2.3005532684E-03 2.5364634587E-03 - 1.4158530126E-03 -9.0793907240E-04 1.1554111017E-03 - 1.7468503749E-03 -1.8276386122E-03 1.3043601145E-03 - 1.0815213848E-03 -1.0105575562E-03 -8.2880930299E-04 - -8.8011660462E-04 8.8726039003E-04 -1.4376144999E-03 - 1.3901920187E-04 1.0314285852E-03 -3.9357770626E-04 + -1.1076766975E-04 -2.9698183944E-03 -1.7535109616E-03 + -1.4231767353E-03 -2.5789285227E-03 9.6904652595E-04 + 1.7815537435E-03 1.4739636681E-03 9.3957635289E-05 + 1.2451969296E-03 4.4681070352E-03 1.6320690651E-03 + 1.5552053645E-03 -1.0469356251E-03 7.6773916276E-04 + -7.5893494313E-05 5.3987344452E-04 1.9955802803E-03 + -9.7263101407E-04 -1.5869149159E-03 -3.6773056840E-03 + -8.9604653436E-05 8.0343997300E-04 1.0657761783E-03 + -1.2030727616E-03 3.6498899557E-03 -2.4095122533E-03 + -3.7259078184E-03 1.3764573918E-03 -1.0198385790E-03 + -4.8559933728E-04 -2.3013128844E-03 2.5365748092E-03 + 1.4161217285E-03 -9.0817710727E-04 1.1554889697E-03 + 1.7473521750E-03 -1.8282518725E-03 1.3044591727E-03 + 1.0821863158E-03 -1.0110950074E-03 -8.2907666243E-04 + -8.8013214912E-04 8.8776473185E-04 -1.4379859702E-03 + 1.3916937643E-04 1.0319381297E-03 -3.9346168886E-04 :STRIO: - -2.2439230365E+00 1.7127319205E-01 8.5491953936E-01 - 1.7127319205E-01 -2.7698796595E+00 4.7663021468E-01 - 8.5491953936E-01 4.7663021468E-01 -2.4643492351E+00 + -2.2439241792E+00 1.7127151262E-01 8.5492042027E-01 + 1.7127151262E-01 -2.7698771353E+00 4.7662987372E-01 + 8.5492042027E-01 4.7662987372E-01 -2.4643506166E+00 :STRESS: - -7.7703029205E+01 -6.8094667624E-03 -1.7639708021E-02 - -6.8094667624E-03 -1.7073974773E+02 -1.3558115635E-02 - -1.7639708021E-02 -1.3558115635E-02 -1.7077848497E+02 + -7.7703004283E+01 -6.8096044253E-03 -1.7639598310E-02 + -6.8096044253E-03 -1.7073972713E+02 -1.3558068220E-02 + -1.7639598310E-02 -1.3558068220E-02 -1.7077846611E+02 :PRESIO: 2.4927173104E+00 -:PRES: 1.3974042064E+02 +:PRES: 1.3974039917E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -2.7879149879E+00 3.0814794312E-06 +:KENST: 3.5626630089E-03 0.0000000000E+00 +:FENST: -2.7914776509E+00 3.0814794312E-06 +:UENST: -2.7914776509E+00 3.0813353123E-06 +:TSENST: -6.3724142461E-13 3.2346034362E-15 +:AVGV: + 9.7239888373E-04 +:MAXV: + 1.4091471664E-03 :MIND: - 3.0044181653E+00 +He - He: 3.0044181653E+00 :MDSTEP: 3 -:MDTM: 10.18 +:MDTM: 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5.4688358025E-04 9.6397978131E-04 - 2.6161654682E-05 -1.5295165006E-04 -6.6607450555E-04 - -1.0335600612E-03 -9.0541589371E-05 -6.6308246916E-05 - 5.5043567907E-04 -5.2430779428E-04 -5.0824729377E-04 - 2.1461360252E-04 -6.7654184880E-05 -9.6230309799E-04 + -5.9140991043E-04 -4.4999451775E-04 3.4784200574E-04 + 6.9045038129E-06 7.1457527797E-04 -1.3026349823E-04 + 1.3558143950E-04 -5.3456408623E-04 5.0094152090E-04 + -1.3013465127E-04 -3.2098603283E-05 6.4488413654E-04 + 7.5720162192E-05 -8.3527630405E-04 5.8133801427E-04 + -5.3771388254E-04 5.2775020252E-05 9.1339925443E-04 + -1.1002912523E-04 -8.5577863221E-04 9.1132355107E-05 + 7.1817575498E-04 1.0119807216E-04 -6.5659003986E-04 + 1.1370667897E-03 3.1015415704E-04 -4.8946454808E-04 + -4.6884000955E-04 6.9131998835E-04 -1.0030992866E-03 + -2.9170014172E-04 1.1262624103E-03 4.3883420958E-04 + 2.9872877705E-04 5.4688345470E-04 9.6398084360E-04 + 2.6161350834E-05 -1.5295299675E-04 -6.6607479415E-04 + -1.0335590567E-03 -9.0542896002E-05 -6.6308583047E-05 + 5.5043448829E-04 -5.2430722087E-04 -5.0824825758E-04 + 2.1461351106E-04 -6.7653123613E-05 -9.6230333262E-04 :F: - -2.2304999164E-04 -2.3381649062E-02 -1.4094761169E-02 - -9.2597300408E-03 -1.8303097263E-02 3.7550262019E-03 - 1.4867077990E-02 7.3471945243E-03 4.9255910866E-03 - 8.0561099068E-03 3.7712376067E-02 1.4554373133E-02 - 1.0897135972E-02 -9.8817324087E-03 9.8398305424E-03 - -1.6831661351E-03 5.7695013075E-03 1.6175305190E-02 - -6.6142625312E-03 -1.5418730123E-02 -3.2427903708E-02 - 2.9736658752E-03 8.1515829875E-03 6.5094181780E-03 - -1.1110255004E-02 2.8456278341E-02 -2.1228517911E-02 - -3.4273430949E-02 9.5283692105E-03 -1.1227939114E-02 - -8.8802224244E-03 -1.7528243561E-02 2.4525645975E-02 - 1.4527815652E-02 -5.5081766235E-03 1.1941031864E-02 - 2.2533980517E-02 -1.4450467680E-02 1.0623753405E-02 - 5.6081028887E-03 -6.4659807639E-03 -5.0083408435E-03 - -8.4042622022E-03 6.8353223433E-03 -1.4310007233E-02 - 9.8449047713E-04 7.1374527036E-03 -4.5525055971E-03 + -2.2300177213E-04 -2.3381494418E-02 -1.4094675559E-02 + -9.2597131222E-03 -1.8302853070E-02 3.7549446582E-03 + 1.4867085975E-02 7.3470084450E-03 4.9257039532E-03 + 8.0561287517E-03 3.7712165257E-02 1.4554290842E-02 + 1.0897127473E-02 -9.8817523950E-03 9.8399681002E-03 + -1.6832265055E-03 5.7695472433E-03 1.6175228207E-02 + -6.6142677967E-03 -1.5418763244E-02 -3.2427796229E-02 + 2.9736682541E-03 8.1515696665E-03 6.5092567273E-03 + -1.1110200751E-02 2.8456204198E-02 -2.1228520190E-02 + -3.4273393599E-02 9.5283205312E-03 -1.1228002987E-02 + -8.8802117040E-03 -1.7528116085E-02 2.4525721786E-02 + 1.4527850958E-02 -5.5081166314E-03 1.1941025829E-02 + 2.2533917208E-02 -1.4450410087E-02 1.0623770011E-02 + 5.6080206994E-03 -6.4658993580E-03 -5.0083543953E-03 + -8.4042693072E-03 6.8352240929E-03 -1.4310005510E-02 + 9.8448523908E-04 7.1373658548E-03 -4.5525552422E-03 :STRIO: - -2.0641588925E+00 3.4541068456E-02 7.2402502188E-01 - 3.4541068456E-02 -2.3430812893E+00 2.4135160747E-01 - 7.2402502188E-01 2.4135160747E-01 -3.0709117493E+00 + -2.0641551964E+00 3.4540991084E-02 7.2402262796E-01 + 3.4540991084E-02 -2.3430819605E+00 2.4135031490E-01 + 7.2402262796E-01 2.4135031490E-01 -3.0709147742E+00 :STRESS: - -7.9254857232E+01 -3.0496115653E-01 -1.3544265331E+00 - -3.0496115653E-01 -1.6632637461E+02 -9.6570639849E-01 - -1.3544265331E+00 -9.6570639849E-01 -1.7041351875E+02 + -7.9254843363E+01 -3.0495358711E-01 -1.3544266873E+00 + -3.0495358711E-01 -1.6632632288E+02 -9.6570273035E-01 + -1.3544266873E+00 -9.6570273035E-01 -1.7041350238E+02 :PRESIO: 2.4927173104E+00 -:PRES: 1.3866491686E+02 +:PRES: 1.3866488954E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 2.1579186438E-05 +:TENST: -2.7877852861E+00 9.2029894842E-05 +:KENST: 3.5626630089E-03 0.0000000000E+00 +:FENST: -2.7913479491E+00 9.2029890016E-05 +:UENST: -2.7913479491E+00 9.2029885191E-05 +:TSENST: -6.3712371799E-13 3.2572419920E-15 +:AVGV: + 9.6733537404E-04 +:MAXV: + 1.3053514698E-03 :MIND: - 2.7189231217E+00 +He - He: 2.7189234614E+00 diff --git a/tests/He16_NVKG/high_accuracy/He16_NVKG.refout b/tests/He16_NVKG/high_accuracy/He16_NVKG.refout index a655233d..8de092b0 100644 --- a/tests/He16_NVKG/high_accuracy/He16_NVKG.refout +++ b/tests/He16_NVKG/high_accuracy/He16_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:15:51 2023 * +* Start time: Tue Sep 5 13:50:47 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -52,6 +52,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -72,6 +73,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.075556092796500 0.000000000000000 0.000000000000000 0.000000000000000 6.075556092796500 Volume: 4.4852649274E+02 (Bohr^3) +Density: 1.4278227270E-01 (amu/Bohr^3), 1.6000000235E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -98,346 +100,341 @@ Pseudopotential : ../psps/02_He_2_1.1_1.2_pbe_v1.0.psp8 Atomic mass : 4.002602 Pseudocharge radii of atom type 1 : 6.48 6.48 6.48 (x, y, z dir) Number of atoms of type 1 : 16 -Estimated total memory usage : 1.13 GB -Estimated memory per processor : 12.00 MB +Estimated total memory usage : 1.32 GB +Estimated memory per processor : 14.12 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7612927613E+00 8.295E-02 2.289 -2 -2.7893016862E+00 6.421E-02 0.834 -3 -2.7912666458E+00 5.282E-02 0.768 -4 -2.7914551892E+00 2.656E-02 0.760 -5 -2.7914791596E+00 5.005E-03 0.769 -6 -2.7914806408E+00 1.588E-03 0.774 -7 -2.7914807214E+00 7.671E-04 0.698 -8 -2.7914807238E+00 4.427E-04 0.686 -9 -2.7914807299E+00 2.227E-04 0.709 -10 -2.7914807318E+00 4.050E-05 0.680 -11 -2.7914807319E+00 2.784E-05 0.657 -12 -2.7914807320E+00 9.887E-06 0.649 -13 -2.7914807321E+00 7.072E-06 0.640 -14 -2.7914807321E+00 2.118E-06 0.639 -15 -2.7914807320E+00 1.703E-06 0.603 -16 -2.7914807322E+00 3.659E-07 0.611 +1 -2.7612927613E+00 6.677E-02 1.768 +2 -2.7893016862E+00 4.410E-02 0.664 +3 -2.7912666458E+00 3.563E-02 0.621 +4 -2.7914551892E+00 1.796E-02 0.638 +5 -2.7914791596E+00 3.517E-03 0.595 +6 -2.7914806408E+00 1.091E-03 0.567 +7 -2.7914807214E+00 5.232E-04 0.568 +8 -2.7914807238E+00 2.993E-04 0.583 +9 -2.7914807299E+00 1.514E-04 0.551 +10 -2.7914807318E+00 2.738E-05 0.543 +11 -2.7914807319E+00 1.886E-05 0.512 +12 -2.7914807319E+00 6.817E-06 0.520 +13 -2.7914807321E+00 4.777E-06 0.506 +14 -2.7914807321E+00 1.427E-06 0.497 +15 -2.7914807320E+00 1.145E-06 0.464 +16 -2.7914807322E+00 2.497E-07 0.496 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7914807322E+00 (Ha/atom) Total free energy : -4.4663691715E+01 (Ha) -Band structure energy : -1.2962748287E+01 (Ha) -Exchange correlation energy : -1.7456622181E+01 (Ha) +Band structure energy : -1.2962748334E+01 (Ha) +Exchange correlation energy : -1.7456622180E+01 (Ha) Self and correction energy : -4.5811554477E+01 (Ha) --Entropy*kb*T : -1.0152873625E-11 (Ha) -Fermi level : 2.0816274200E-01 (Ha) -RMS force : 1.3558797483E-07 (Ha/Bohr) -Maximum force : 2.8109510331E-07 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 1.3973836382E+02 (GPa) -Maximum stress : 1.7076859422E+02 (GPa) -Time for stress calculation : 0.328 (sec) -MD step time : 13.839 (sec) +-Entropy*kb*T : -1.0144109139E-11 (Ha) +Fermi level : 2.0816046362E-01 (Ha) +RMS force : 1.3582480905E-07 (Ha/Bohr) +Maximum force : 2.8694116939E-07 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : 1.3973836324E+02 (GPa) +Maximum stress : 1.7076859447E+02 (GPa) +Time for stress calculation : 0.243 (sec) +MD step time : 10.813 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912947944E+00 5.041E-02 0.819 -2 -2.7914155127E+00 3.903E-02 0.758 -3 -2.7914722543E+00 1.359E-02 0.741 -4 -2.7914715207E+00 8.714E-03 0.738 -5 -2.7914744366E+00 1.983E-03 0.726 -6 -2.7914744849E+00 1.526E-03 3.581 -7 -2.7914745681E+00 1.807E-04 0.708 -8 -2.7914745690E+00 1.139E-04 0.657 -9 -2.7914745696E+00 1.930E-05 0.672 -10 -2.7914745697E+00 1.173E-05 0.621 -11 -2.7914745696E+00 2.209E-06 0.598 -12 -2.7914745697E+00 1.352E-06 0.577 -13 -2.7914745697E+00 6.347E-07 0.592 -Total number of SCF: 13 +1 -2.7912947944E+00 3.404E-02 0.751 +2 -2.7914155127E+00 2.635E-02 0.645 +3 -2.7914722543E+00 9.173E-03 0.621 +4 -2.7914715207E+00 5.884E-03 0.593 +5 -2.7914744366E+00 1.339E-03 0.607 +6 -2.7914744849E+00 1.030E-03 0.590 +7 -2.7914745681E+00 1.220E-04 0.574 +8 -2.7914745690E+00 7.691E-05 0.549 +9 -2.7914745696E+00 1.304E-05 0.529 +10 -2.7914745697E+00 7.930E-06 0.571 +11 -2.7914745696E+00 1.492E-06 0.498 +12 -2.7914745697E+00 9.209E-07 0.496 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7914745697E+00 (Ha/atom) -Total free energy : -4.4663593114E+01 (Ha) -Band structure energy : -1.2963170665E+01 (Ha) -Exchange correlation energy : -1.7456626657E+01 (Ha) +Total free energy : -4.4663593115E+01 (Ha) +Band structure energy : -1.2963170112E+01 (Ha) +Exchange correlation energy : -1.7456626506E+01 (Ha) Self and correction energy : -4.5811554852E+01 (Ha) --Entropy*kb*T : -1.0246007866E-11 (Ha) -Fermi level : 2.0824260193E-01 (Ha) -RMS force : 2.8139098018E-03 (Ha/Bohr) -Maximum force : 4.9156641658E-03 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 1.3974042064E+02 (GPa) -Maximum stress : 1.7077848497E+02 (GPa) -Time for stress calculation : 0.310 (sec) -MD step time : 12.701 (sec) +-Entropy*kb*T : -1.0247616449E-11 (Ha) +Fermi level : 2.0824300976E-01 (Ha) +RMS force : 2.8146831466E-03 (Ha/Bohr) +Maximum force : 4.9171277495E-03 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3974039917E+02 (GPa) +Maximum stress : 1.7077846611E+02 (GPa) +Time for stress calculation : 0.244 (sec) +MD step time : 7.677 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912659304E+00 4.978E-02 0.920 -2 -2.7913849930E+00 3.852E-02 0.752 -3 -2.7914406252E+00 1.340E-02 0.740 -4 -2.7914399238E+00 8.612E-03 0.755 -5 -2.7914427467E+00 1.964E-03 0.741 -6 -2.7914427972E+00 1.485E-03 0.794 -7 -2.7914428757E+00 1.791E-04 0.725 -8 -2.7914428766E+00 1.148E-04 0.709 -9 -2.7914428772E+00 1.983E-05 0.711 -10 -2.7914428772E+00 1.058E-05 0.651 -11 -2.7914428771E+00 1.920E-06 0.644 -12 -2.7914428773E+00 1.258E-06 0.613 -13 -2.7914428772E+00 5.984E-07 0.621 -Total number of SCF: 13 +1 -2.7912659296E+00 3.361E-02 0.695 +2 -2.7913849930E+00 2.601E-02 0.645 +3 -2.7914406256E+00 9.051E-03 0.616 +4 -2.7914399242E+00 5.815E-03 0.601 +5 -2.7914427470E+00 1.326E-03 0.638 +6 -2.7914427975E+00 1.002E-03 0.616 +7 -2.7914428760E+00 1.209E-04 0.582 +8 -2.7914428769E+00 7.753E-05 0.557 +9 -2.7914428775E+00 1.338E-05 0.557 +10 -2.7914428776E+00 7.153E-06 0.509 +11 -2.7914428775E+00 1.301E-06 0.508 +12 -2.7914428776E+00 8.512E-07 0.491 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914428772E+00 (Ha/atom) -Total free energy : -4.4663086035E+01 (Ha) -Band structure energy : -1.2964267058E+01 (Ha) -Exchange correlation energy : -1.7456594937E+01 (Ha) +Free energy per atom : -2.7914428776E+00 (Ha/atom) +Total free energy : -4.4663086042E+01 (Ha) +Band structure energy : -1.2964266240E+01 (Ha) +Exchange correlation energy : -1.7456594724E+01 (Ha) Self and correction energy : -4.5811555130E+01 (Ha) --Entropy*kb*T : -1.0249917523E-11 (Ha) -Fermi level : 2.0840958017E-01 (Ha) -RMS force : 5.6236460098E-03 (Ha/Bohr) -Maximum force : 9.8216999035E-03 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.3974555838E+02 (GPa) -Maximum stress : 1.7080746799E+02 (GPa) -Time for stress calculation : 0.312 (sec) -MD step time : 10.185 (sec) +-Entropy*kb*T : -1.0247225130E-11 (Ha) +Fermi level : 2.0840888110E-01 (Ha) +RMS force : 5.6244258486E-03 (Ha/Bohr) +Maximum force : 9.8231918837E-03 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.3974552839E+02 (GPa) +Maximum stress : 1.7080744183E+02 (GPa) +Time for stress calculation : 0.254 (sec) +MD step time : 7.678 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913669853E+00 2.271E-03 0.755 -2 -2.7913954322E+00 8.352E-04 0.713 -3 -2.7913959553E+00 5.051E-04 0.688 -4 -2.7913959647E+00 4.263E-04 0.655 -5 -2.7913959663E+00 7.555E-05 0.679 -6 -2.7913959662E+00 4.875E-05 0.655 -7 -2.7913959664E+00 1.212E-05 0.666 -8 -2.7913959664E+00 9.589E-06 0.648 -9 -2.7913959666E+00 3.803E-06 0.615 -10 -2.7913959663E+00 1.194E-06 0.639 -11 -2.7913959664E+00 4.733E-07 0.609 -Total number of SCF: 11 +1 -2.7913669871E+00 1.534E-03 0.582 +2 -2.7913954338E+00 5.639E-04 0.555 +3 -2.7913959569E+00 3.411E-04 0.541 +4 -2.7913959663E+00 2.879E-04 0.517 +5 -2.7913959679E+00 5.113E-05 0.525 +6 -2.7913959677E+00 3.289E-05 0.503 +7 -2.7913959680E+00 8.182E-06 0.547 +8 -2.7913959680E+00 6.476E-06 0.520 +9 -2.7913959682E+00 2.571E-06 0.492 +10 -2.7913959679E+00 8.112E-07 0.545 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913959664E+00 (Ha/atom) -Total free energy : -4.4662335462E+01 (Ha) -Band structure energy : -1.2966206837E+01 (Ha) -Exchange correlation energy : -1.7456478851E+01 (Ha) +Free energy per atom : -2.7913959679E+00 (Ha/atom) +Total free energy : -4.4662335486E+01 (Ha) +Band structure energy : -1.2966205928E+01 (Ha) +Exchange correlation energy : -1.7456478555E+01 (Ha) Self and correction energy : -4.5811555297E+01 (Ha) --Entropy*kb*T : -1.0243630683E-11 (Ha) -Fermi level : 2.0868049455E-01 (Ha) -RMS force : 8.4201620276E-03 (Ha/Bohr) -Maximum force : 1.4708409128E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.3974641394E+02 (GPa) -Maximum stress : 1.7084905060E+02 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 8.080 (sec) +-Entropy*kb*T : -1.0245823012E-11 (Ha) +Fermi level : 2.0868104827E-01 (Ha) +RMS force : 8.4199222150E-03 (Ha/Bohr) +Maximum force : 1.4707936147E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3974636922E+02 (GPa) +Maximum stress : 1.7084901063E+02 (GPa) +Time for stress calculation : 0.243 (sec) +MD step time : 5.948 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913123039E+00 2.239E-03 0.729 -2 -2.7913407156E+00 7.994E-04 0.691 -3 -2.7913412344E+00 4.724E-04 0.686 -4 -2.7913412437E+00 4.122E-04 0.620 -5 -2.7913412448E+00 8.475E-05 0.623 -6 -2.7913412447E+00 4.690E-05 0.627 -7 -2.7913412450E+00 9.746E-06 0.630 -8 -2.7913412450E+00 6.171E-06 0.615 -9 -2.7913412451E+00 3.113E-06 0.638 -10 -2.7913412451E+00 1.173E-06 0.585 -11 -2.7913412450E+00 5.511E-07 0.594 -Total number of SCF: 11 +1 -2.7913123084E+00 1.512E-03 0.638 +2 -2.7913407188E+00 5.399E-04 0.564 +3 -2.7913412376E+00 3.190E-04 0.543 +4 -2.7913412470E+00 2.783E-04 0.517 +5 -2.7913412481E+00 5.719E-05 0.523 +6 -2.7913412479E+00 3.167E-05 0.525 +7 -2.7913412483E+00 6.574E-06 0.503 +8 -2.7913412482E+00 4.085E-06 0.495 +9 -2.7913412484E+00 2.063E-06 0.486 +10 -2.7913412483E+00 7.859E-07 0.518 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913412450E+00 (Ha/atom) -Total free energy : -4.4661459920E+01 (Ha) -Band structure energy : -1.2969126275E+01 (Ha) -Exchange correlation energy : -1.7456185467E+01 (Ha) +Free energy per atom : -2.7913412483E+00 (Ha/atom) +Total free energy : -4.4661459973E+01 (Ha) +Band structure energy : -1.2969125741E+01 (Ha) +Exchange correlation energy : -1.7456185271E+01 (Ha) Self and correction energy : -4.5811555434E+01 (Ha) --Entropy*kb*T : -1.0241507466E-11 (Ha) -Fermi level : 2.0905142649E-01 (Ha) -RMS force : 1.1190438205E-02 (Ha/Bohr) -Maximum force : 1.9554874862E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3973074780E+02 (GPa) -Maximum stress : 1.7089182861E+02 (GPa) -Time for stress calculation : 0.307 (sec) -MD step time : 7.795 (sec) +-Entropy*kb*T : -1.0238505260E-11 (Ha) +Fermi level : 2.0905065386E-01 (Ha) +RMS force : 1.1190294892E-02 (Ha/Bohr) +Maximum force : 1.9554580299E-02 (Ha/Bohr) +Time for force calculation : 0.082 (sec) +Pressure : 1.3973071890E+02 (GPa) +Maximum stress : 1.7089180265E+02 (GPa) +Time for stress calculation : 0.249 (sec) +MD step time : 5.945 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912564605E+00 2.226E-03 0.787 -2 -2.7912848333E+00 7.857E-04 0.729 -3 -2.7912853479E+00 4.636E-04 0.680 -4 -2.7912853573E+00 4.060E-04 0.653 -5 -2.7912853583E+00 8.652E-05 0.694 -6 -2.7912853582E+00 4.582E-05 0.689 -7 -2.7912853585E+00 1.017E-05 0.629 -8 -2.7912853585E+00 4.593E-06 0.645 -9 -2.7912853585E+00 2.068E-06 0.609 -10 -2.7912853585E+00 9.472E-07 0.614 +1 -2.7912564680E+00 1.503E-03 0.590 +2 -2.7912848389E+00 5.306E-04 0.567 +3 -2.7912853532E+00 3.132E-04 0.539 +4 -2.7912853627E+00 2.743E-04 0.528 +5 -2.7912853637E+00 5.848E-05 0.571 +6 -2.7912853635E+00 3.095E-05 0.550 +7 -2.7912853638E+00 6.883E-06 0.519 +8 -2.7912853638E+00 3.119E-06 0.523 +9 -2.7912853639E+00 1.428E-06 0.498 +10 -2.7912853639E+00 6.575E-07 0.461 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912853585E+00 (Ha/atom) -Total free energy : -4.4660565736E+01 (Ha) -Band structure energy : -1.2973142871E+01 (Ha) -Exchange correlation energy : -1.7455587553E+01 (Ha) +Free energy per atom : -2.7912853639E+00 (Ha/atom) +Total free energy : -4.4660565822E+01 (Ha) +Band structure energy : -1.2973142927E+01 (Ha) +Exchange correlation energy : -1.7455587474E+01 (Ha) Self and correction energy : -4.5811555575E+01 (Ha) --Entropy*kb*T : -1.0220768748E-11 (Ha) -Fermi level : 2.0950511637E-01 (Ha) -RMS force : 1.3916103482E-02 (Ha/Bohr) -Maximum force : 2.4325927969E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.3968139211E+02 (GPa) -Maximum stress : 1.7091976088E+02 (GPa) -Time for stress calculation : 0.302 (sec) -MD step time : 7.488 (sec) +-Entropy*kb*T : -1.0219369925E-11 (Ha) +Fermi level : 2.0950476075E-01 (Ha) +RMS force : 1.3916048075E-02 (Ha/Bohr) +Maximum force : 2.4325794328E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3968138147E+02 (GPa) +Maximum stress : 1.7091975330E+02 (GPa) +Time for stress calculation : 0.255 (sec) +MD step time : 5.982 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912122344E+00 2.213E-03 0.750 -2 -2.7912405703E+00 7.732E-04 0.691 -3 -2.7912410801E+00 4.601E-04 0.704 -4 -2.7912410896E+00 4.039E-04 0.673 -5 -2.7912410905E+00 8.665E-05 0.700 -6 -2.7912410904E+00 4.397E-05 0.614 -7 -2.7912410907E+00 9.576E-06 0.656 -8 -2.7912410907E+00 4.259E-06 0.649 -9 -2.7912410907E+00 1.505E-06 0.638 -10 -2.7912410907E+00 7.829E-07 0.595 +1 -2.7912122457E+00 1.495E-03 0.594 +2 -2.7912405782E+00 5.223E-04 0.562 +3 -2.7912410879E+00 3.108E-04 0.549 +4 -2.7912410974E+00 2.728E-04 0.503 +5 -2.7912410984E+00 5.860E-05 0.522 +6 -2.7912410982E+00 2.976E-05 0.514 +7 -2.7912410985E+00 6.518E-06 0.627 +8 -2.7912410985E+00 2.907E-06 0.492 +9 -2.7912410985E+00 1.067E-06 0.493 +10 -2.7912410985E+00 5.433E-07 0.455 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912410907E+00 (Ha/atom) -Total free energy : -4.4659857451E+01 (Ha) -Band structure energy : -1.2978467217E+01 (Ha) -Exchange correlation energy : -1.7454521691E+01 (Ha) +Free energy per atom : -2.7912410985E+00 (Ha/atom) +Total free energy : -4.4659857576E+01 (Ha) +Band structure energy : -1.2978467336E+01 (Ha) +Exchange correlation energy : -1.7454521587E+01 (Ha) Self and correction energy : -4.5811555939E+01 (Ha) --Entropy*kb*T : -1.0194992839E-11 (Ha) -Fermi level : 2.1003008405E-01 (Ha) -RMS force : 1.6570982727E-02 (Ha/Bohr) -Maximum force : 2.8964679988E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 1.3957648331E+02 (GPa) -Maximum stress : 1.7091244075E+02 (GPa) -Time for stress calculation : 0.307 (sec) -MD step time : 7.427 (sec) +-Entropy*kb*T : -1.0197576530E-11 (Ha) +Fermi level : 2.1003076027E-01 (Ha) +RMS force : 1.6570919491E-02 (Ha/Bohr) +Maximum force : 2.8964522984E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3957646921E+02 (GPa) +Maximum stress : 1.7091243139E+02 (GPa) +Time for stress calculation : 0.376 (sec) +MD step time : 6.057 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7911963100E+00 2.205E-03 0.712 -2 -2.7912246104E+00 7.638E-04 0.683 -3 -2.7912251154E+00 4.595E-04 0.668 -4 -2.7912251251E+00 4.022E-04 0.652 -5 -2.7912251260E+00 8.466E-05 0.624 -6 -2.7912251259E+00 4.272E-05 0.621 -7 -2.7912251260E+00 9.068E-06 0.634 -8 -2.7912251262E+00 4.215E-06 0.610 -9 -2.7912251261E+00 1.679E-06 0.617 -10 -2.7912251261E+00 8.031E-07 0.569 +1 -2.7911963253E+00 1.489E-03 0.598 +2 -2.7912246212E+00 5.159E-04 0.576 +3 -2.7912251260E+00 3.104E-04 0.550 +4 -2.7912251357E+00 2.717E-04 0.540 +5 -2.7912251366E+00 5.720E-05 0.526 +6 -2.7912251364E+00 2.887E-05 0.500 +7 -2.7912251366E+00 6.164E-06 0.525 +8 -2.7912251368E+00 2.857E-06 0.497 +9 -2.7912251367E+00 1.128E-06 0.499 +10 -2.7912251366E+00 5.421E-07 0.473 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912251261E+00 (Ha/atom) -Total free energy : -4.4659602017E+01 (Ha) -Band structure energy : -1.2985351911E+01 (Ha) -Exchange correlation energy : -1.7452797979E+01 (Ha) +Free energy per atom : -2.7912251366E+00 (Ha/atom) +Total free energy : -4.4659602186E+01 (Ha) +Band structure energy : -1.2985352077E+01 (Ha) +Exchange correlation energy : -1.7452797841E+01 (Ha) Self and correction energy : -4.5811556268E+01 (Ha) --Entropy*kb*T : -1.0173523452E-11 (Ha) -Fermi level : 2.1061282133E-01 (Ha) -RMS force : 1.9120572002E-02 (Ha/Bohr) -Maximum force : 3.3392638935E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3939033463E+02 (GPa) -Maximum stress : 1.7084474723E+02 (GPa) -Time for stress calculation : 0.307 (sec) -MD step time : 7.145 (sec) +-Entropy*kb*T : -1.0168822101E-11 (Ha) +Fermi level : 2.1061161036E-01 (Ha) +RMS force : 1.9120508100E-02 (Ha/Bohr) +Maximum force : 3.3392466608E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3939031610E+02 (GPa) +Maximum stress : 1.7084473552E+02 (GPa) +Time for stress calculation : 0.244 (sec) +MD step time : 5.977 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912232652E+00 2.207E-03 0.719 -2 -2.7912515319E+00 7.559E-04 0.691 -3 -2.7912520317E+00 4.600E-04 0.651 -4 -2.7912520415E+00 4.003E-04 0.616 -5 -2.7912520423E+00 8.145E-05 0.634 -6 -2.7912520423E+00 4.123E-05 0.608 -7 -2.7912520423E+00 9.143E-06 0.622 -8 -2.7912520426E+00 4.183E-06 0.594 -9 -2.7912520424E+00 1.132E-06 0.599 -10 -2.7912520424E+00 7.190E-07 0.554 -Total number of SCF: 10 +1 -2.7912232842E+00 1.491E-03 0.580 +2 -2.7912515456E+00 5.106E-04 0.564 +3 -2.7912520451E+00 3.107E-04 0.551 +4 -2.7912520549E+00 2.704E-04 0.525 +5 -2.7912520557E+00 5.507E-05 0.514 +6 -2.7912520557E+00 2.789E-05 0.517 +7 -2.7912520557E+00 6.213E-06 0.512 +8 -2.7912520560E+00 2.829E-06 0.510 +9 -2.7912520558E+00 7.860E-07 0.513 +Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912520424E+00 (Ha/atom) -Total free energy : -4.4660032678E+01 (Ha) -Band structure energy : -1.2993975633E+01 (Ha) -Exchange correlation energy : -1.7450222837E+01 (Ha) +Free energy per atom : -2.7912520558E+00 (Ha/atom) +Total free energy : -4.4660032893E+01 (Ha) +Band structure energy : -1.2993976130E+01 (Ha) +Exchange correlation energy : -1.7450222701E+01 (Ha) Self and correction energy : -4.5811556621E+01 (Ha) --Entropy*kb*T : -1.0137822176E-11 (Ha) -Fermi level : 2.1123508778E-01 (Ha) -RMS force : 2.1522931901E-02 (Ha/Bohr) -Maximum force : 3.7513487113E-02 (Ha/Bohr) -Time for force calculation : 0.104 (sec) -Pressure : 1.3909539030E+02 (GPa) -Maximum stress : 1.7068818280E+02 (GPa) -Time for stress calculation : 0.305 (sec) -MD step time : 7.052 (sec) +-Entropy*kb*T : -1.0133304290E-11 (Ha) +Fermi level : 2.1123392716E-01 (Ha) +RMS force : 2.1522665009E-02 (Ha/Bohr) +Maximum force : 3.7512838772E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3909537095E+02 (GPa) +Maximum stress : 1.7068816632E+02 (GPa) +Time for stress calculation : 0.264 (sec) +MD step time : 5.418 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913116876E+00 2.222E-03 0.740 -2 -2.7913399207E+00 7.491E-04 0.694 -3 -2.7913404145E+00 4.630E-04 0.692 -4 -2.7913404244E+00 4.010E-04 0.622 -5 -2.7913404251E+00 7.927E-05 0.634 -6 -2.7913404252E+00 3.960E-05 0.637 -7 -2.7913404251E+00 7.401E-06 0.637 -8 -2.7913404253E+00 3.759E-06 0.610 -9 -2.7913404252E+00 1.548E-06 0.605 -10 -2.7913404252E+00 6.833E-07 0.551 +1 -2.7913117136E+00 1.501E-03 0.607 +2 -2.7913399367E+00 5.060E-04 0.593 +3 -2.7913404302E+00 3.127E-04 0.539 +4 -2.7913404401E+00 2.708E-04 0.700 +5 -2.7913404408E+00 5.358E-05 0.519 +6 -2.7913404409E+00 2.678E-05 0.505 +7 -2.7913404407E+00 5.042E-06 0.537 +8 -2.7913404410E+00 2.551E-06 0.517 +9 -2.7913404409E+00 1.047E-06 0.495 +10 -2.7913404409E+00 4.601E-07 0.479 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913404252E+00 (Ha/atom) -Total free energy : -4.4661446803E+01 (Ha) -Band structure energy : -1.3004544247E+01 (Ha) -Exchange correlation energy : -1.7446609936E+01 (Ha) +Free energy per atom : -2.7913404409E+00 (Ha/atom) +Total free energy : -4.4661447054E+01 (Ha) +Band structure energy : -1.3004544487E+01 (Ha) +Exchange correlation energy : -1.7446609734E+01 (Ha) Self and correction energy : -4.5811556914E+01 (Ha) --Entropy*kb*T : -1.0101846491E-11 (Ha) -Fermi level : 2.1189290414E-01 (Ha) -RMS force : 2.3731126291E-02 (Ha/Bohr) -Maximum force : 4.1218369603E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.3866491686E+02 (GPa) -Maximum stress : 1.7041351875E+02 (GPa) -Time for stress calculation : 0.306 (sec) -MD step time : 7.169 (sec) +-Entropy*kb*T : -1.0097443043E-11 (Ha) +Fermi level : 2.1189176416E-01 (Ha) +RMS force : 2.3731052360E-02 (Ha/Bohr) +Maximum force : 4.1218151350E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3866488954E+02 (GPa) +Maximum stress : 1.7041350238E+02 (GPa) +Time for stress calculation : 0.244 (sec) +MD step time : 6.132 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 89.052 sec +Total walltime : 67.805 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVKG/standard/He16_NVKG.refaimd b/tests/He16_NVKG/standard/He16_NVKG.refaimd index 7d962f7e..e89d1bf4 100644 --- a/tests/He16_NVKG/standard/He16_NVKG.refaimd +++ b/tests/He16_NVKG/standard/He16_NVKG.refaimd @@ -20,21 +20,22 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 2.96 +:MDTM: 1.87 :TEL: 800 :TIO: 800 -:TEN: -2.7879136256E+00 +:TEN: -2.7879136255E+00 :KEN: 3.5626630089E-03 :KENIG: 3.8001738761E-03 -:FEN: -2.7914762886E+00 -:UEN: -2.7914762886E+00 -:TSEN: -2.2442399368E-12 +:FEN: -2.7914762885E+00 +:UEN: -2.7914762885E+00 +:TSEN: -2.2442553335E-12 :R: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 3.0377780464E+00 @@ -70,698 +71,808 @@ 6.6601389902E-04 -6.2844761766E-04 -2.9394701979E-04 1.9681044518E-04 -1.8879595279E-04 -8.8236912610E-04 :F: - -2.6195027649E-08 -4.9638707760E-10 -8.8589986010E-10 - 1.8358440480E-08 2.0711721609E-08 2.7696052025E-09 - -4.9993240334E-08 -1.7430331599E-09 -1.9523661736E-09 - -8.4424235836E-09 -1.7474117153E-08 3.0528471674E-09 - -1.6537838441E-08 -1.3640881281E-09 5.3438330245E-09 - -3.0156927899E-08 8.1403126162E-09 -2.2603651811E-09 - -3.9174957354E-08 2.1029636866E-09 7.4652669381E-11 - -2.9615919031E-08 -4.5999122895E-09 -1.1509317594E-09 - 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9.8915599213E-04 7.1380639896E-03 -4.5490860637E-03 + -2.2038219155E-04 -2.3379041799E-02 -1.4092559570E-02 + -9.2595956986E-03 -1.8308918891E-02 3.7546547899E-03 + 1.4859410667E-02 7.3467821848E-03 4.9249734933E-03 + 8.0609556900E-03 3.7708776968E-02 1.4552414029E-02 + 1.0904315831E-02 -9.8796019637E-03 9.8380675913E-03 + -1.6822238280E-03 5.7704311656E-03 1.6172591134E-02 + -6.6185869859E-03 -1.5418171740E-02 -3.2428303004E-02 + 2.9762926393E-03 8.1533914068E-03 6.5056747352E-03 + -1.1108249133E-02 2.8456175851E-02 -2.1227706838E-02 + -3.4276732847E-02 9.5299931690E-03 -1.1226777320E-02 + -8.8780639787E-03 -1.7528021620E-02 2.4521504899E-02 + 1.4527171530E-02 -5.5067422187E-03 1.1939866567E-02 + 2.2528792608E-02 -1.4452598694E-02 1.0627705739E-02 + 5.6057869940E-03 -6.4643359089E-03 -5.0060529992E-03 + -8.4081168671E-03 6.8338166568E-03 -1.4306979440E-02 + 9.8922556989E-04 7.1380654340E-03 -4.5490738055E-03 :STRIO: - -2.0641016294E+00 3.4467343619E-02 7.2413153140E-01 - 3.4467343619E-02 -2.3431276054E+00 2.4135853260E-01 - 7.2413153140E-01 2.4135853260E-01 -3.0709226963E+00 + -2.0640985569E+00 3.4470730303E-02 7.2412518329E-01 + 3.4470730303E-02 -2.3431287687E+00 2.4135814336E-01 + 7.2412518329E-01 2.4135814336E-01 -3.0709246056E+00 :STRESS: - -7.9253917608E+01 -3.0468813100E-01 -1.3536289825E+00 - -3.0468813100E-01 -1.6632570164E+02 -9.6632150162E-01 - -1.3536289825E+00 -9.6632150162E-01 -1.7041061856E+02 + -7.9253902884E+01 -3.0468988481E-01 -1.3536241801E+00 + -3.0468988481E-01 -1.6632569476E+02 -9.6632121193E-01 + -1.3536241801E+00 -9.6632121193E-01 -1.7041061331E+02 :PRESIO: 2.4927173104E+00 -:PRES: 1.3866341260E+02 +:PRES: 1.3866340365E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 1.5258789062E-05 +:TENST: -2.7877879538E+00 9.3968740480E-05 +:KENST: 3.5626630089E-03 0.0000000000E+00 +:FENST: -2.7913506168E+00 9.3968735754E-05 +:UENST: -2.7913506168E+00 9.3968712124E-05 +:TSENST: -2.4472589310E-12 2.5392856168E-13 +:AVGV: + 9.6733423660E-04 +:MAXV: + 1.3053470279E-03 :MIND: - 2.7189203150E+00 +He - He: 2.7189204369E+00 diff --git a/tests/He16_NVKG/standard/He16_NVKG.refout b/tests/He16_NVKG/standard/He16_NVKG.refout index 59735a25..57af7fb7 100644 --- a/tests/He16_NVKG/standard/He16_NVKG.refout +++ b/tests/He16_NVKG/standard/He16_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:22:06 2023 * +* Start time: Tue Sep 5 11:57:17 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -52,6 +52,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -72,6 +73,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.075556092796500 0.000000000000000 0.000000000000000 0.000000000000000 6.075556092796500 Volume: 4.4852649274E+02 (Bohr^3) +Density: 1.4278227270E-01 (amu/Bohr^3), 1.6000000235E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -98,326 +100,322 @@ Pseudopotential : ../psps/02_He_2_1.1_1.2_pbe_v1.0.psp8 Atomic mass : 4.002602 Pseudocharge radii of atom type 1 : 6.82 6.82 6.82 (x, y, z dir) Number of atoms of type 1 : 16 -Estimated total memory usage : 180.88 MB -Estimated memory per processor : 3.77 MB +Estimated total memory usage : 212.88 MB +Estimated memory per processor : 4.44 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7907893799E+00 7.929E-02 0.505 -2 -2.7912890854E+00 5.675E-02 0.164 -3 -2.7914733905E+00 7.677E-03 0.159 -4 -2.7914744031E+00 5.007E-03 0.149 -5 -2.7914762859E+00 3.459E-04 0.149 -6 -2.7914762858E+00 1.925E-04 0.145 -7 -2.7914762888E+00 2.112E-05 0.145 -8 -2.7914762886E+00 1.480E-05 0.141 -9 -2.7914762884E+00 6.121E-06 0.141 -10 -2.7914762883E+00 2.076E-06 0.139 -11 -2.7914762885E+00 1.172E-06 0.135 -12 -2.7914762886E+00 3.626E-07 0.164 -Total number of SCF: 12 +1 -2.7907893799E+00 7.153E-02 0.379 +2 -2.7912890854E+00 3.828E-02 0.130 +3 -2.7914733905E+00 5.907E-03 0.129 +4 -2.7914744031E+00 3.381E-03 0.119 +5 -2.7914762859E+00 4.315E-04 0.143 +6 -2.7914762858E+00 1.300E-04 0.116 +7 -2.7914762888E+00 1.613E-05 0.115 +8 -2.7914762886E+00 1.002E-05 0.113 +9 -2.7914762884E+00 4.148E-06 0.113 +10 -2.7914762883E+00 1.401E-06 0.113 +11 -2.7914762885E+00 7.945E-07 0.107 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914762886E+00 (Ha/atom) -Total free energy : -4.4663620617E+01 (Ha) -Band structure energy : -1.2962654631E+01 (Ha) -Exchange correlation energy : -1.7456638205E+01 (Ha) +Free energy per atom : -2.7914762885E+00 (Ha/atom) +Total free energy : -4.4663620616E+01 (Ha) +Band structure energy : -1.2962651329E+01 (Ha) +Exchange correlation energy : -1.7456637510E+01 (Ha) Self and correction energy : -4.5811536173E+01 (Ha) --Entropy*kb*T : -3.5907838989E-11 (Ha) -Fermi level : -1.0847088017E-01 (Ha) -RMS force : 2.8687471743E-08 (Ha/Bohr) -Maximum force : 5.0061701702E-08 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3973745362E+02 (GPa) -Maximum stress : 1.7076771020E+02 (GPa) -Time for stress calculation : 0.173 (sec) -MD step time : 2.957 (sec) +-Entropy*kb*T : -3.5908085336E-11 (Ha) +Fermi level : -1.0847076398E-01 (Ha) +RMS force : 1.9934590748E-07 (Ha/Bohr) +Maximum force : 3.6667709614E-07 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.3973735313E+02 (GPa) +Maximum stress : 1.7076763316E+02 (GPa) +Time for stress calculation : 0.138 (sec) +MD step time : 1.872 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913478750E+00 4.979E-02 0.192 -2 -2.7914076915E+00 3.935E-02 0.168 -3 -2.7914711866E+00 1.124E-02 0.170 -4 -2.7914745406E+00 3.391E-03 0.165 -5 -2.7914747683E+00 1.878E-03 0.160 -6 -2.7914748618E+00 1.760E-04 0.156 -7 -2.7914748633E+00 7.284E-05 0.153 -8 -2.7914748633E+00 1.663E-05 0.145 -9 -2.7914748633E+00 3.832E-06 0.142 -10 -2.7914748632E+00 3.092E-06 0.138 -11 -2.7914748634E+00 1.086E-06 0.138 -12 -2.7914748633E+00 5.921E-07 0.135 -Total number of SCF: 12 +1 -2.7913478747E+00 3.361E-02 0.153 +2 -2.7914076916E+00 2.657E-02 0.136 +3 -2.7914711866E+00 7.587E-03 0.139 +4 -2.7914745405E+00 2.289E-03 0.134 +5 -2.7914747683E+00 1.268E-03 0.155 +6 -2.7914748618E+00 1.188E-04 0.128 +7 -2.7914748633E+00 4.916E-05 0.127 +8 -2.7914748633E+00 1.123E-05 0.121 +9 -2.7914748633E+00 2.590E-06 0.115 +10 -2.7914748632E+00 2.087E-06 0.111 +11 -2.7914748634E+00 7.331E-07 0.112 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914748633E+00 (Ha/atom) -Total free energy : -4.4663597813E+01 (Ha) -Band structure energy : -1.2963169787E+01 (Ha) -Exchange correlation energy : -1.7456629224E+01 (Ha) +Free energy per atom : -2.7914748634E+00 (Ha/atom) +Total free energy : -4.4663597815E+01 (Ha) +Band structure energy : -1.2963170789E+01 (Ha) +Exchange correlation energy : -1.7456629409E+01 (Ha) Self and correction energy : -4.5811536988E+01 (Ha) --Entropy*kb*T : -3.9889045351E-11 (Ha) -Fermi level : -1.0874162936E-01 (Ha) -RMS force : 2.8136525790E-03 (Ha/Bohr) -Maximum force : 4.9169662746E-03 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3973956979E+02 (GPa) -Maximum stress : 1.7077757558E+02 (GPa) -Time for stress calculation : 0.174 (sec) -MD step time : 2.505 (sec) +-Entropy*kb*T : -3.9890099322E-11 (Ha) +Fermi level : -1.0874173819E-01 (Ha) +RMS force : 2.8138147069E-03 (Ha/Bohr) +Maximum force : 4.9172935740E-03 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3973959704E+02 (GPa) +Maximum stress : 1.7077760139E+02 (GPa) +Time for stress calculation : 0.139 (sec) +MD step time : 1.714 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913290082E+00 4.918E-02 0.190 -2 -2.7913878719E+00 3.885E-02 0.169 -3 -2.7914502039E+00 1.109E-02 0.171 -4 -2.7914534263E+00 3.407E-03 0.169 -5 -2.7914536676E+00 1.867E-03 0.161 -6 -2.7914537588E+00 1.755E-04 0.158 -7 -2.7914537604E+00 6.956E-05 0.154 -8 -2.7914537603E+00 1.710E-05 0.145 -9 -2.7914537603E+00 4.179E-06 0.141 -10 -2.7914537603E+00 3.301E-06 0.138 -11 -2.7914537605E+00 1.147E-06 0.137 -12 -2.7914537604E+00 5.393E-07 0.135 -Total number of SCF: 12 +1 -2.7913290091E+00 3.320E-02 0.181 +2 -2.7913878716E+00 2.623E-02 0.139 +3 -2.7914502036E+00 7.488E-03 0.141 +4 -2.7914534271E+00 2.300E-03 0.134 +5 -2.7914536676E+00 1.260E-03 0.131 +6 -2.7914537589E+00 1.185E-04 0.151 +7 -2.7914537604E+00 4.710E-05 0.123 +8 -2.7914537604E+00 1.154E-05 0.117 +9 -2.7914537604E+00 2.822E-06 0.114 +10 -2.7914537603E+00 2.226E-06 0.110 +11 -2.7914537605E+00 7.736E-07 0.111 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914537604E+00 (Ha/atom) -Total free energy : -4.4663260166E+01 (Ha) -Band structure energy : -1.2964463797E+01 (Ha) -Exchange correlation energy : -1.7456576957E+01 (Ha) +Free energy per atom : -2.7914537605E+00 (Ha/atom) +Total free energy : -4.4663260168E+01 (Ha) +Band structure energy : -1.2964464948E+01 (Ha) +Exchange correlation energy : -1.7456577165E+01 (Ha) Self and correction energy : -4.5811538247E+01 (Ha) --Entropy*kb*T : -4.1843491638E-11 (Ha) -Fermi level : -1.0884215219E-01 (Ha) -RMS force : 5.6231310738E-03 (Ha/Bohr) -Maximum force : 9.8226802134E-03 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3974471965E+02 (GPa) -Maximum stress : 1.7080695004E+02 (GPa) -Time for stress calculation : 0.174 (sec) -MD step time : 2.219 (sec) +-Entropy*kb*T : -4.1844176369E-11 (Ha) +Fermi level : -1.0884223843E-01 (Ha) +RMS force : 5.6233440195E-03 (Ha/Bohr) +Maximum force : 9.8231022721E-03 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3974475042E+02 (GPa) +Maximum stress : 1.7080697929E+02 (GPa) +Time for stress calculation : 0.139 (sec) +MD step time : 1.737 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914091386E+00 3.469E-04 0.166 -2 -2.7914113107E+00 1.981E-04 0.152 -3 -2.7914113152E+00 1.480E-04 0.150 -4 -2.7914113158E+00 4.850E-05 0.146 -5 -2.7914113159E+00 2.236E-05 0.143 -6 -2.7914113159E+00 7.723E-06 0.142 -7 -2.7914113159E+00 3.179E-06 0.138 -8 -2.7914113158E+00 1.700E-06 0.135 -9 -2.7914113162E+00 2.579E-07 0.138 +1 -2.7914091388E+00 2.373E-04 0.135 +2 -2.7914113110E+00 1.337E-04 0.123 +3 -2.7914113155E+00 9.988E-05 0.122 +4 -2.7914113161E+00 3.295E-05 0.116 +5 -2.7914113161E+00 1.511E-05 0.114 +6 -2.7914113162E+00 5.229E-06 0.115 +7 -2.7914113162E+00 2.149E-06 0.111 +8 -2.7914113160E+00 1.147E-06 0.109 +9 -2.7914113165E+00 1.781E-07 0.110 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914113162E+00 (Ha/atom) -Total free energy : -4.4662581059E+01 (Ha) -Band structure energy : -1.2966489108E+01 (Ha) -Exchange correlation energy : -1.7456451033E+01 (Ha) +Free energy per atom : -2.7914113165E+00 (Ha/atom) +Total free energy : -4.4662581064E+01 (Ha) +Band structure energy : -1.2966489123E+01 (Ha) +Exchange correlation energy : -1.7456451031E+01 (Ha) Self and correction energy : -4.5811539169E+01 (Ha) --Entropy*kb*T : -4.3743114618E-11 (Ha) -Fermi level : -1.0893055354E-01 (Ha) -RMS force : 8.4196807210E-03 (Ha/Bohr) -Maximum force : 1.4708491413E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3974543789E+02 (GPa) -Maximum stress : 1.7084824298E+02 (GPa) -Time for stress calculation : 0.174 (sec) -MD step time : 1.642 (sec) +-Entropy*kb*T : -4.3745457249E-11 (Ha) +Fermi level : -1.0893069766E-01 (Ha) +RMS force : 8.4196809003E-03 (Ha/Bohr) +Maximum force : 1.4708492142E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3974543770E+02 (GPa) +Maximum stress : 1.7084824286E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 1.332 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913519551E+00 3.000E-04 0.165 -2 -2.7913541367E+00 1.352E-04 0.153 -3 -2.7913541408E+00 1.034E-04 0.150 -4 -2.7913541409E+00 5.202E-05 0.145 -5 -2.7913541409E+00 1.202E-05 0.146 -6 -2.7913541409E+00 4.718E-06 0.143 -7 -2.7913541408E+00 3.486E-06 0.137 -8 -2.7913541409E+00 1.070E-06 0.139 -9 -2.7913541409E+00 4.564E-07 0.131 -Total number of SCF: 9 +1 -2.7913519557E+00 2.030E-04 0.133 +2 -2.7913541373E+00 9.144E-05 0.124 +3 -2.7913541414E+00 6.984E-05 0.122 +4 -2.7913541415E+00 3.516E-05 0.115 +5 -2.7913541415E+00 8.322E-06 0.115 +6 -2.7913541415E+00 3.232E-06 0.114 +7 -2.7913541414E+00 2.373E-06 0.107 +8 -2.7913541417E+00 7.171E-07 0.120 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913541409E+00 (Ha/atom) -Total free energy : -4.4661666255E+01 (Ha) -Band structure energy : -1.2969363190E+01 (Ha) -Exchange correlation energy : -1.7456161128E+01 (Ha) +Free energy per atom : -2.7913541417E+00 (Ha/atom) +Total free energy : -4.4661666266E+01 (Ha) +Band structure energy : -1.2969360613E+01 (Ha) +Exchange correlation energy : -1.7456160693E+01 (Ha) Self and correction energy : -4.5811539578E+01 (Ha) --Entropy*kb*T : -4.5002194989E-11 (Ha) -Fermi level : -1.0900418039E-01 (Ha) -RMS force : 1.1190252980E-02 (Ha/Bohr) -Maximum force : 1.9554577228E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3972957656E+02 (GPa) -Maximum stress : 1.7088996623E+02 (GPa) -Time for stress calculation : 0.179 (sec) -MD step time : 1.646 (sec) +-Entropy*kb*T : -4.4999904296E-11 (Ha) +Fermi level : -1.0900395373E-01 (Ha) +RMS force : 1.1190290843E-02 (Ha/Bohr) +Maximum force : 1.9554659336E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3972951285E+02 (GPa) +Maximum stress : 1.7088991946E+02 (GPa) +Time for stress calculation : 0.139 (sec) +MD step time : 1.219 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912910380E+00 2.968E-04 0.163 -2 -2.7912932307E+00 1.222E-04 0.152 -3 -2.7912932347E+00 9.274E-05 0.148 -4 -2.7912932347E+00 5.143E-05 0.144 -5 -2.7912932347E+00 9.826E-06 0.143 -6 -2.7912932346E+00 3.950E-06 0.139 -7 -2.7912932348E+00 3.159E-06 0.134 -8 -2.7912932349E+00 8.406E-07 0.140 +1 -2.7912910393E+00 2.002E-04 0.133 +2 -2.7912932318E+00 8.251E-05 0.123 +3 -2.7912932358E+00 6.260E-05 0.122 +4 -2.7912932359E+00 3.477E-05 0.116 +5 -2.7912932359E+00 6.546E-06 0.115 +6 -2.7912932358E+00 2.627E-06 0.111 +7 -2.7912932359E+00 2.100E-06 0.107 +8 -2.7912932360E+00 5.674E-07 0.111 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912932349E+00 (Ha/atom) -Total free energy : -4.4660691758E+01 (Ha) -Band structure energy : -1.2973284373E+01 (Ha) -Exchange correlation energy : -1.7455573531E+01 (Ha) +Free energy per atom : -2.7912932360E+00 (Ha/atom) +Total free energy : -4.4660691776E+01 (Ha) +Band structure energy : -1.2973284432E+01 (Ha) +Exchange correlation energy : -1.7455573521E+01 (Ha) Self and correction energy : -4.5811539203E+01 (Ha) --Entropy*kb*T : -4.3244899065E-11 (Ha) -Fermi level : -1.0896841603E-01 (Ha) -RMS force : 1.3916051623E-02 (Ha/Bohr) -Maximum force : 2.4325923378E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3968012855E+02 (GPa) -Maximum stress : 1.7091648986E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.499 (sec) +-Entropy*kb*T : -4.3249245089E-11 (Ha) +Fermi level : -1.0896869083E-01 (Ha) +RMS force : 1.3916048165E-02 (Ha/Bohr) +Maximum force : 2.4325916590E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3968012729E+02 (GPa) +Maximum stress : 1.7091648910E+02 (GPa) +Time for stress calculation : 0.143 (sec) +MD step time : 1.210 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912428058E+00 2.989E-04 0.164 -2 -2.7912450094E+00 1.167E-04 0.153 -3 -2.7912450133E+00 8.875E-05 0.147 -4 -2.7912450135E+00 5.135E-05 0.143 -5 -2.7912450134E+00 6.232E-06 0.143 -6 -2.7912450134E+00 1.819E-06 0.140 -7 -2.7912450134E+00 1.451E-06 0.129 -8 -2.7912450134E+00 5.154E-07 0.146 +1 -2.7912428076E+00 2.017E-04 0.132 +2 -2.7912450112E+00 7.878E-05 0.123 +3 -2.7912450152E+00 5.983E-05 0.119 +4 -2.7912450153E+00 3.466E-05 0.114 +5 -2.7912450153E+00 4.231E-06 0.116 +6 -2.7912450152E+00 1.252E-06 0.112 +7 -2.7912450153E+00 1.001E-06 0.101 +8 -2.7912450152E+00 3.511E-07 0.109 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912450134E+00 (Ha/atom) -Total free energy : -4.4659920215E+01 (Ha) -Band structure energy : -1.2978534046E+01 (Ha) -Exchange correlation energy : -1.7454516731E+01 (Ha) +Free energy per atom : -2.7912450152E+00 (Ha/atom) +Total free energy : -4.4659920244E+01 (Ha) +Band structure energy : -1.2978534061E+01 (Ha) +Exchange correlation energy : -1.7454516700E+01 (Ha) Self and correction energy : -4.5811538340E+01 (Ha) --Entropy*kb*T : -3.9258652175E-11 (Ha) -Fermi level : -1.0891027771E-01 (Ha) -RMS force : 1.6571006489E-02 (Ha/Bohr) -Maximum force : 2.8964878244E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3957504088E+02 (GPa) -Maximum stress : 1.7090729452E+02 (GPa) -Time for stress calculation : 0.179 (sec) -MD step time : 1.528 (sec) +-Entropy*kb*T : -3.9262307096E-11 (Ha) +Fermi level : -1.0891053570E-01 (Ha) +RMS force : 1.6571003243E-02 (Ha/Bohr) +Maximum force : 2.8964871469E-02 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.3957503662E+02 (GPa) +Maximum stress : 1.7090729190E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 1.194 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912195525E+00 3.045E-04 0.164 -2 -2.7912217651E+00 1.204E-04 0.152 -3 -2.7912217692E+00 8.998E-05 0.147 -4 -2.7912217691E+00 4.982E-05 0.145 -5 -2.7912217691E+00 9.166E-06 0.145 -6 -2.7912217692E+00 3.413E-06 0.140 -7 -2.7912217692E+00 2.748E-06 0.133 -8 -2.7912217692E+00 7.703E-07 0.138 +1 -2.7912195552E+00 2.055E-04 0.132 +2 -2.7912217678E+00 8.153E-05 0.122 +3 -2.7912217719E+00 6.076E-05 0.118 +4 -2.7912217718E+00 3.365E-05 0.116 +5 -2.7912217719E+00 6.197E-06 0.145 +6 -2.7912217719E+00 2.305E-06 0.113 +7 -2.7912217719E+00 1.853E-06 0.106 +8 -2.7912217719E+00 5.199E-07 0.111 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912217692E+00 (Ha/atom) -Total free energy : -4.4659548307E+01 (Ha) -Band structure energy : -1.2985282241E+01 (Ha) -Exchange correlation energy : -1.7452807813E+01 (Ha) +Free energy per atom : -2.7912217719E+00 (Ha/atom) +Total free energy : -4.4659548351E+01 (Ha) +Band structure energy : -1.2985282286E+01 (Ha) +Exchange correlation energy : -1.7452807773E+01 (Ha) Self and correction energy : -4.5811537477E+01 (Ha) --Entropy*kb*T : -3.5264078957E-11 (Ha) -Fermi level : -1.0901610541E-01 (Ha) -RMS force : 1.9120392906E-02 (Ha/Bohr) -Maximum force : 3.3392712394E-02 (Ha/Bohr) -Time for force calculation : 0.045 (sec) -Pressure : 1.3938867564E+02 (GPa) -Maximum stress : 1.7083856953E+02 (GPa) -Time for stress calculation : 0.181 (sec) -MD step time : 1.504 (sec) +-Entropy*kb*T : -3.5262427005E-11 (Ha) +Fermi level : -1.0901599679E-01 (Ha) +RMS force : 1.9120388937E-02 (Ha/Bohr) +Maximum force : 3.3392704353E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3938867044E+02 (GPa) +Maximum stress : 1.7083856636E+02 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 1.235 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7912419581E+00 3.171E-04 0.163 -2 -2.7912441766E+00 1.176E-04 0.153 -3 -2.7912441807E+00 8.950E-05 0.148 -4 -2.7912441807E+00 4.983E-05 0.143 -5 -2.7912441807E+00 6.623E-06 0.145 -6 -2.7912441808E+00 2.123E-06 0.165 -7 -2.7912441808E+00 1.780E-06 0.128 -8 -2.7912441807E+00 6.181E-07 0.138 +1 -2.7912419618E+00 2.141E-04 0.132 +2 -2.7912441804E+00 7.969E-05 0.123 +3 -2.7912441845E+00 6.042E-05 0.119 +4 -2.7912441845E+00 3.366E-05 0.115 +5 -2.7912441844E+00 4.475E-06 0.115 +6 -2.7912441845E+00 1.437E-06 0.112 +7 -2.7912441845E+00 1.204E-06 0.100 +8 -2.7912441845E+00 4.184E-07 0.110 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7912441807E+00 (Ha/atom) -Total free energy : -4.4659906892E+01 (Ha) -Band structure energy : -1.2993822052E+01 (Ha) -Exchange correlation energy : -1.7450242290E+01 (Ha) +Free energy per atom : -2.7912441845E+00 (Ha/atom) +Total free energy : -4.4659906952E+01 (Ha) +Band structure energy : -1.2993822116E+01 (Ha) +Exchange correlation energy : -1.7450242238E+01 (Ha) Self and correction energy : -4.5811537208E+01 (Ha) --Entropy*kb*T : -3.3891695159E-11 (Ha) -Fermi level : -1.0956535415E-01 (Ha) -RMS force : 2.1522150668E-02 (Ha/Bohr) -Maximum force : 3.7512111412E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3909367956E+02 (GPa) -Maximum stress : 1.7068299777E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.515 (sec) +-Entropy*kb*T : -3.3893350237E-11 (Ha) +Fermi level : -1.0956550847E-01 (Ha) +RMS force : 2.1522144558E-02 (Ha/Bohr) +Maximum force : 3.7512098694E-02 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.3909367264E+02 (GPa) +Maximum stress : 1.7068299367E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 1.199 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913293603E+00 3.282E-04 0.164 -2 -2.7913315804E+00 1.180E-04 0.153 -3 -2.7913315845E+00 9.010E-05 0.147 -4 -2.7913315845E+00 4.830E-05 0.144 -5 -2.7913315845E+00 6.318E-06 0.147 -6 -2.7913315846E+00 1.996E-06 0.139 -7 -2.7913315846E+00 1.689E-06 0.131 -8 -2.7913315846E+00 6.843E-07 0.135 +1 -2.7913293651E+00 2.217E-04 0.133 +2 -2.7913315852E+00 8.010E-05 0.124 +3 -2.7913315894E+00 6.083E-05 0.118 +4 -2.7913315894E+00 3.262E-05 0.115 +5 -2.7913315894E+00 4.268E-06 0.116 +6 -2.7913315894E+00 1.350E-06 0.111 +7 -2.7913315894E+00 1.141E-06 0.101 +8 -2.7913315894E+00 4.626E-07 0.107 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913315846E+00 (Ha/atom) -Total free energy : -4.4661305353E+01 (Ha) -Band structure energy : -1.3004371917E+01 (Ha) -Exchange correlation energy : -1.7446632027E+01 (Ha) +Free energy per atom : -2.7913315894E+00 (Ha/atom) +Total free energy : -4.4661305431E+01 (Ha) +Band structure energy : -1.3004371998E+01 (Ha) +Exchange correlation energy : -1.7446631960E+01 (Ha) Self and correction energy : -4.5811537451E+01 (Ha) --Entropy*kb*T : -3.3508008224E-11 (Ha) -Fermi level : -1.1052409825E-01 (Ha) -RMS force : 2.3729987790E-02 (Ha/Bohr) -Maximum force : 4.1215348949E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3866341260E+02 (GPa) -Maximum stress : 1.7041061856E+02 (GPa) -Time for stress calculation : 0.182 (sec) -MD step time : 1.501 (sec) +-Entropy*kb*T : -3.3506376962E-11 (Ha) +Fermi level : -1.1052400032E-01 (Ha) +RMS force : 2.3729980037E-02 (Ha/Bohr) +Maximum force : 4.1215332354E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3866340365E+02 (GPa) +Maximum stress : 1.7041061331E+02 (GPa) +Time for stress calculation : 0.165 (sec) +MD step time : 1.217 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.564 sec +Total walltime : 13.966 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd index 1f4268e0..2689662f 100644 --- a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd +++ b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refaimd @@ -21,13 +21,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 8.73 +:MDTM: 7.25 :TEL: 800 :TIO: 800 :TEN: -2.7894931297E+00 @@ -35,7 +36,7 @@ :KENIG: 3.8001738761E-03 :FEN: -2.7913932166E+00 :UEN: -2.7913932166E+00 -:TSEN: -6.4136438794E-13 +:TSEN: -6.4137813556E-13 :TENX: -2.7894931297E+00 :R: 1.1852244038E-02 2.1696830635E-03 1.9265556781E-02 @@ -80,37 +81,49 @@ -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 5.9298793107E-03 -3.1850753486E-03 -9.4745169684E-04 - -8.4751417452E-04 -7.2323663745E-04 -6.8678675120E-04 - 7.6928832471E-03 -7.3431866043E-04 9.0352325105E-04 - 4.8794641898E-03 3.3962092657E-03 8.8098291756E-04 - -8.0543265032E-03 5.2041025604E-03 -2.7252046626E-03 - -3.4949277553E-03 3.1116250849E-03 1.4260423479E-03 - -5.7205462082E-03 -4.4594270239E-03 2.2783178351E-04 - -1.5106169096E-03 -4.2785461570E-03 1.5352811548E-03 + 5.9298789781E-03 -3.1850753709E-03 -9.4745167366E-04 + -8.4751462299E-04 -7.2323669100E-04 -6.8678676184E-04 + 7.6928828106E-03 -7.3431857620E-04 9.0352326664E-04 + 4.8794637654E-03 3.3962093178E-03 8.8098284512E-04 + -8.0543266967E-03 5.2041025513E-03 -2.7252046224E-03 + -3.4949278466E-03 3.1116250314E-03 1.4260423618E-03 + -5.7205463339E-03 -4.4594270157E-03 2.2783179598E-04 + -1.5106171814E-03 -4.2785461617E-03 1.5352811088E-03 :STRIO: -1.4718339126E+00 3.9854766642E-01 1.1926687844E-01 3.9854766642E-01 -1.2245960711E+00 -2.9873507099E-01 1.1926687844E-01 -2.9873507099E-01 -1.0872697072E+00 :STRESS: - -7.8358382599E+01 5.7898880462E-02 3.2149073437E-02 - 5.7898880462E-02 -1.7058547454E+02 3.5679654700E-04 - 3.2149073437E-02 3.5679654700E-04 -1.7059651135E+02 + -7.8358382607E+01 5.7898880405E-02 3.2149072391E-02 + 5.7898880405E-02 -1.7058547454E+02 3.5679650351E-04 + 3.2149072391E-02 3.5679650351E-04 -1.7059651135E+02 :PRESIO: 1.2612332303E+00 :PRES: 1.3984678950E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -2.7894931297E+00 0.0000000000E+00 +:KENST: 1.9000869381E-03 0.0000000000E+00 +:FENST: -2.7913932166E+00 0.0000000000E+00 +:UENST: -2.7913932166E+00 0.0000000000E+00 +:TSENST: -6.4137813556E-13 0.0000000000E+00 +:TENXST: -2.7894931297E+00 0.0000000000E+00 +:AVGV: + 5.0324866997E-04 +:MAXV: + 1.3236999473E-03 :MIND: - 2.9371765421E+00 +He - He: 2.9371765421E+00 :MDSTEP: 2 -:MDTM: 5.17 +:MDTM: 4.20 :TEL: 800 -:TIO: 808.215427171692 +:TIO: 808.215427047483 :TEN: -2.7894936987E+00 -:KEN: 1.9195994704E-03 -:KENIG: 3.8391989408E-03 +:KEN: 1.9195994701E-03 +:KENIG: 3.8391989402E-03 :FEN: -2.7914132981E+00 :UEN: -2.7914132981E+00 -:TSEN: -6.4164789643E-13 +:TSEN: -6.4164371782E-13 :TENX: -2.7894936975E+00 :R: 1.1852244038E-02 2.1696830635E-03 1.9265556781E-02 @@ -121,12 +134,12 @@ 3.0569297888E+00 4.5149429945E-02 3.0842874483E+00 3.1557158642E+00 3.0616080190E+00 4.8312816043E-02 3.1540844761E+00 3.0776019733E+00 3.0491315963E+00 - 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6.0461581177E+00 - 6.1511537584E+00 1.6146868878E-01 2.8806670799E+00 - 6.0731091393E+00 3.3058351545E+00 8.3583682301E-02 - 6.1658258097E+00 3.1915554920E+00 3.2549693590E+00 - 9.1660310346E+00 1.8149896072E-02 5.9546462960E+00 - 8.9720099474E+00 1.3517138345E-02 3.0568555042E+00 - 9.3443999381E+00 2.9498483656E+00 6.0445664757E+00 - 9.2338409542E+00 3.0356723299E+00 2.8964304676E+00 + 6.4108193377E+00 6.0743846846E+00 6.0461580783E+00 + 6.1511538136E+00 1.6146895194E-01 2.8806669178E+00 + 6.0731090943E+00 3.3058351464E+00 8.3584042694E-02 + 6.1658258521E+00 3.1915555251E+00 3.2549693707E+00 + 9.1660307975E+00 1.8149651625E-02 5.9546463190E+00 + 8.9720093043E+00 1.3517005519E-02 3.0568552825E+00 + 9.3444002114E+00 2.9498483175E+00 6.0445663208E+00 + 9.2338409760E+00 3.0356723124E+00 2.8964303369E+00 :V: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -738,14 +847,14 @@ 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 1.2054646346E-03 1.7106750484E-04 -4.7675544546E-04 - -3.9405773934E-04 6.3864620990E-04 -9.1909361130E-04 - -5.5616135082E-05 9.7308321231E-04 4.4588922327E-04 - 2.9279616328E-04 5.9961375349E-04 8.7534811942E-04 - -1.1292793991E-04 -2.3910963910E-05 -6.6405482786E-04 - -1.0281136052E-03 2.3236993017E-06 -3.5064440982E-05 - 3.7509092704E-04 -6.0517842608E-04 -4.2482472210E-04 - 2.0299881996E-04 -1.7391299806E-04 -8.0531602237E-04 + 1.2054694803E-03 1.7107414221E-04 -4.7675589193E-04 + -3.9405801864E-04 6.3864864790E-04 -9.1909419349E-04 + -5.5616736979E-05 9.7308075705E-04 4.4589408171E-04 + 2.9279624782E-04 5.9961333245E-04 8.7534626940E-04 + -1.1292939947E-04 -2.3915391388E-05 -6.6405276002E-04 + -1.0281196520E-03 2.3212420736E-06 -3.5068087733E-05 + 3.7509329064E-04 -6.0517685512E-04 -4.2482673974E-04 + 2.0299854105E-04 -1.7391203446E-04 -8.0531615021E-04 :F: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 @@ -755,24 +864,36 @@ -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 - -6.0884157367E-03 2.1415126725E-02 -2.0364333401E-02 - -2.8524697738E-02 1.0521282135E-02 -1.0309404535E-02 - -1.4700733335E-03 -1.8914759479E-02 2.4167000509E-02 - 9.6620499082E-03 -1.8089681731E-03 9.7357550761E-03 - 2.0644785124E-02 -1.1459467512E-02 8.9127299014E-03 - 3.4933517364E-03 -4.5383978238E-03 -4.4855586549E-03 - -1.0538084549E-02 2.8569373799E-03 -1.0153588916E-02 - 2.7229816362E-03 4.2649781619E-03 -8.3319919939E-04 + -6.0885917262E-03 2.1415453892E-02 -2.0364387402E-02 + -2.8524895434E-02 1.0521257731E-02 -1.0309301251E-02 + -1.4701139054E-03 -1.8914997343E-02 2.4167219024E-02 + 9.6620091882E-03 -1.8089960680E-03 9.7355116736E-03 + 2.0644971488E-02 -1.1459813884E-02 8.9129677498E-03 + 3.4933307292E-03 -4.5385935158E-03 -4.4857953715E-03 + -1.0538120561E-02 2.8572443773E-03 -1.0153710350E-02 + 2.7229010250E-03 4.2651675348E-03 -8.3307398648E-04 :STRIO: - -1.4042970940E+00 1.1199276338E-01 6.3174901154E-02 - 1.1199276338E-01 -9.4966413348E-01 -4.3134754618E-01 - 6.3174901154E-02 -4.3134754618E-01 -1.4632311338E+00 + -1.4043097893E+00 1.1198812145E-01 6.3175069974E-02 + 1.1198812145E-01 -9.4966303264E-01 -4.3134729439E-01 + 6.3175069974E-02 -4.3134729439E-01 -1.4632318911E+00 :STRESS: - -7.9993980029E+01 -9.5720593712E-01 -7.7701408104E-02 - -9.5720593712E-01 -1.6714345387E+02 -8.9049883185E-02 - -7.7701408104E-02 -8.9049883185E-02 -1.7041503264E+02 -:PRESIO: 1.2723974537E+00 -:PRES: 1.3918415551E+02 -:PRESIG: 2.6794651658E+00 + -7.9993982121E+01 -9.5720431154E-01 -7.7702390571E-02 + -9.5720431154E-01 -1.6714344478E+02 -8.9049096976E-02 + -7.7702390571E-02 -8.9049096976E-02 -1.7041503192E+02 +:PRESIO: 1.2724015710E+00 +:PRES: 1.3918415294E+02 +:PRESIG: 2.6794736298E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0480262999E+02 5.9118960508E+00 +:TENST: -2.7895053690E+00 1.0460233070E-05 +:KENST: 1.9114937062E-03 1.4041395582E-05 +:FENST: -2.7914168627E+00 1.2251437142E-05 +:UENST: -2.7914168627E+00 1.2251364646E-05 +:TSENST: -6.4111220856E-13 7.7064861636E-16 +:TENXST: -2.7894934189E+00 7.8623926391E-07 +:AVGV: + 5.0293523082E-04 +:MAXV: + 1.3075623161E-03 :MIND: - 2.8302228996E+00 +He - He: 2.8302222205E+00 diff --git a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout index df2371fb..9e5d8fe3 100644 --- a/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout +++ b/tests/He16_NVTNH/high_accuracy/He16_NVTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:17:21 2023 * +* Start time: Tue Sep 5 13:51:57 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.075556092796500 0.000000000000000 0.000000000000000 0.000000000000000 6.075556092796500 Volume: 4.4852649274E+02 (Bohr^3) +Density: 1.4278227270E-01 (amu/Bohr^3), 1.6000000235E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -97,51 +99,51 @@ Pseudopotential : ../psps/02_He_2_1.1_1.2_pbe_v1.0.psp8 Atomic mass : 4.002602 Pseudocharge radii of atom type 1 : 6.48 6.48 6.48 (x, y, z dir) Number of atoms of type 1 : 16 -Estimated total memory usage : 1.13 GB -Estimated memory per processor : 12.00 MB +Estimated total memory usage : 1.32 GB +Estimated memory per processor : 14.12 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7608818250E+00 8.768E-02 2.098 -2 -2.7889794155E+00 7.152E-02 0.713 -3 -2.7911582241E+00 4.102E-02 0.701 -4 -2.7913755295E+00 9.773E-03 0.678 -5 -2.7913921899E+00 2.196E-03 0.655 -6 -2.7913931769E+00 4.744E-04 0.603 -7 -2.7913932152E+00 1.586E-04 0.599 -8 -2.7913932167E+00 2.494E-05 0.562 -9 -2.7913932166E+00 3.468E-06 0.537 -10 -2.7913932166E+00 8.647E-07 0.496 +1 -2.7608818250E+00 6.943E-02 1.701 +2 -2.7889794155E+00 4.861E-02 0.606 +3 -2.7911582241E+00 2.769E-02 0.585 +4 -2.7913755295E+00 6.600E-03 0.739 +5 -2.7913921899E+00 1.483E-03 0.557 +6 -2.7913931769E+00 3.208E-04 0.522 +7 -2.7913932152E+00 1.071E-04 0.514 +8 -2.7913932167E+00 1.684E-05 0.471 +9 -2.7913932166E+00 2.347E-06 0.432 +10 -2.7913932166E+00 5.840E-07 0.427 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7913932166E+00 (Ha/atom) Total free energy : -4.4662291466E+01 (Ha) -Band structure energy : -1.2963387849E+01 (Ha) +Band structure energy : -1.2963387850E+01 (Ha) Exchange correlation energy : -1.7457385546E+01 (Ha) Self and correction energy : -4.5811555343E+01 (Ha) --Entropy*kb*T : -1.0261830207E-11 (Ha) -Fermi level : 2.0839036229E-01 (Ha) -RMS force : 3.0502924570E-03 (Ha/Bohr) -Maximum force : 9.9690320158E-03 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +-Entropy*kb*T : -1.0262050169E-11 (Ha) +Fermi level : 2.0839041870E-01 (Ha) +RMS force : 3.0502924336E-03 (Ha/Bohr) +Maximum force : 9.9690321564E-03 (Ha/Bohr) +Time for force calculation : 0.078 (sec) Pressure : 1.3984678950E+02 (GPa) Maximum stress : 1.7059651135E+02 (GPa) -Time for stress calculation : 0.304 (sec) -MD step time : 8.726 (sec) +Time for stress calculation : 0.246 (sec) +MD step time : 7.246 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913286832E+00 3.261E-02 0.733 -2 -2.7914117628E+00 6.150E-03 0.674 -3 -2.7914132421E+00 6.094E-04 0.637 -4 -2.7914132964E+00 1.457E-04 0.614 -5 -2.7914132981E+00 2.888E-05 0.594 -6 -2.7914132982E+00 3.548E-06 0.580 -7 -2.7914132981E+00 5.879E-07 0.545 +1 -2.7913286832E+00 2.202E-02 0.608 +2 -2.7914117628E+00 4.153E-03 0.563 +3 -2.7914132421E+00 4.116E-04 0.542 +4 -2.7914132964E+00 9.842E-05 0.505 +5 -2.7914132981E+00 1.950E-05 0.479 +6 -2.7914132982E+00 2.396E-06 0.451 +7 -2.7914132981E+00 3.970E-07 0.414 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -151,26 +153,26 @@ Total free energy : -4.4662612770E+01 (Ha) Band structure energy : -1.2963746118E+01 (Ha) Exchange correlation energy : -1.7457106369E+01 (Ha) Self and correction energy : -4.5811555325E+01 (Ha) --Entropy*kb*T : -1.0266366343E-11 (Ha) -Fermi level : 2.0845540896E-01 (Ha) -RMS force : 2.8621141890E-03 (Ha/Bohr) -Maximum force : 8.4092864769E-03 (Ha/Bohr) -Time for force calculation : 0.093 (sec) +-Entropy*kb*T : -1.0266299485E-11 (Ha) +Fermi level : 2.0845539164E-01 (Ha) +RMS force : 2.8621141865E-03 (Ha/Bohr) +Maximum force : 8.4092864621E-03 (Ha/Bohr) +Time for force calculation : 0.079 (sec) Pressure : 1.3980843305E+02 (GPa) Maximum stress : 1.7058709619E+02 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 5.384 (sec) +Time for stress calculation : 0.243 (sec) +MD step time : 4.199 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913393109E+00 3.323E-02 0.754 -2 -2.7914237337E+00 6.290E-03 0.669 -3 -2.7914252569E+00 6.048E-04 0.653 -4 -2.7914253116E+00 1.476E-04 0.625 -5 -2.7914253134E+00 2.965E-05 0.580 -6 -2.7914253135E+00 3.686E-06 0.544 -7 -2.7914253134E+00 6.014E-07 0.510 +1 -2.7913393109E+00 2.244E-02 0.647 +2 -2.7914237337E+00 4.247E-03 0.579 +3 -2.7914252569E+00 4.085E-04 0.569 +4 -2.7914253116E+00 9.966E-05 0.525 +5 -2.7914253134E+00 2.002E-05 0.476 +6 -2.7914253135E+00 2.488E-06 0.447 +7 -2.7914253134E+00 4.059E-07 0.425 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -180,28 +182,28 @@ Total free energy : -4.4662805015E+01 (Ha) Band structure energy : -1.2964473679E+01 (Ha) Exchange correlation energy : -1.7456807599E+01 (Ha) Self and correction energy : -4.5811555321E+01 (Ha) --Entropy*kb*T : -1.0269655000E-11 (Ha) -Fermi level : 2.0858625874E-01 (Ha) -RMS force : 2.9652236930E-03 (Ha/Bohr) -Maximum force : 1.0187860299E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3977017224E+02 (GPa) +-Entropy*kb*T : -1.0260714036E-11 (Ha) +Fermi level : 2.0858396102E-01 (Ha) +RMS force : 2.9652237081E-03 (Ha/Bohr) +Maximum force : 1.0187860704E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3977017223E+02 (GPa) Maximum stress : 1.7058239432E+02 (GPa) -Time for stress calculation : 0.303 (sec) -MD step time : 5.110 (sec) +Time for stress calculation : 0.243 (sec) +MD step time : 4.304 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914127331E+00 1.614E-03 0.676 -2 -2.7914282178E+00 1.319E-03 0.648 -3 -2.7914285451E+00 6.635E-04 0.596 -4 -2.7914285512E+00 5.382E-04 0.617 -5 -2.7914285529E+00 1.748E-04 0.562 -6 -2.7914285532E+00 7.904E-05 0.586 -7 -2.7914285533E+00 1.410E-05 0.531 -8 -2.7914285533E+00 1.604E-06 0.561 -9 -2.7914285533E+00 2.542E-07 0.473 +1 -2.7914127331E+00 1.090E-03 0.545 +2 -2.7914282178E+00 8.908E-04 0.511 +3 -2.7914285451E+00 4.480E-04 0.499 +4 -2.7914285512E+00 3.634E-04 0.486 +5 -2.7914285529E+00 1.180E-04 0.472 +6 -2.7914285532E+00 5.337E-05 0.452 +7 -2.7914285533E+00 9.518E-06 0.452 +8 -2.7914285533E+00 1.083E-06 0.449 +9 -2.7914285533E+00 1.717E-07 0.391 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -211,205 +213,199 @@ Total free energy : -4.4662856853E+01 (Ha) Band structure energy : -1.2965575019E+01 (Ha) Exchange correlation energy : -1.7456482967E+01 (Ha) Self and correction energy : -4.5811555363E+01 (Ha) --Entropy*kb*T : -1.0267041392E-11 (Ha) -Fermi level : 2.0877890640E-01 (Ha) -RMS force : 3.3376546422E-03 (Ha/Bohr) -Maximum force : 1.2661504032E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) +-Entropy*kb*T : -1.0267821490E-11 (Ha) +Fermi level : 2.0877910670E-01 (Ha) +RMS force : 3.3376546357E-03 (Ha/Bohr) +Maximum force : 1.2661503935E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) Pressure : 1.3973117298E+02 (GPa) Maximum stress : 1.7058112885E+02 (GPa) -Time for stress calculation : 0.326 (sec) -MD step time : 6.039 (sec) +Time for stress calculation : 0.243 (sec) +MD step time : 4.897 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914091108E+00 1.614E-03 0.655 -2 -2.7914245176E+00 1.314E-03 0.622 -3 -2.7914248394E+00 6.631E-04 0.627 -4 -2.7914248455E+00 5.368E-04 0.588 -5 -2.7914248471E+00 1.650E-04 0.628 -6 -2.7914248474E+00 7.165E-05 0.563 -7 -2.7914248476E+00 1.374E-05 0.583 -8 -2.7914248475E+00 1.452E-06 0.595 -9 -2.7914248476E+00 2.144E-07 0.479 -Total number of SCF: 9 +1 -2.7914091108E+00 1.090E-03 0.542 +2 -2.7914245176E+00 8.872E-04 0.507 +3 -2.7914248394E+00 4.478E-04 0.565 +4 -2.7914248455E+00 3.625E-04 0.495 +5 -2.7914248471E+00 1.114E-04 0.545 +6 -2.7914248474E+00 4.838E-05 0.451 +7 -2.7914248476E+00 9.279E-06 0.464 +8 -2.7914248475E+00 9.807E-07 0.452 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914248476E+00 (Ha/atom) -Total free energy : -4.4662797561E+01 (Ha) -Band structure energy : -1.2967094674E+01 (Ha) -Exchange correlation energy : -1.7456108965E+01 (Ha) +Free energy per atom : -2.7914248475E+00 (Ha/atom) +Total free energy : -4.4662797560E+01 (Ha) +Band structure energy : -1.2967095434E+01 (Ha) +Exchange correlation energy : -1.7456108973E+01 (Ha) Self and correction energy : -4.5811555496E+01 (Ha) --Entropy*kb*T : -1.0266858729E-11 (Ha) -Fermi level : 2.0903143718E-01 (Ha) -RMS force : 4.2096212372E-03 (Ha/Bohr) -Maximum force : 1.5503950863E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.3968863490E+02 (GPa) -Maximum stress : 1.7058089526E+02 (GPa) -Time for stress calculation : 0.307 (sec) -MD step time : 6.103 (sec) +-Entropy*kb*T : -1.0268740345E-11 (Ha) +Fermi level : 2.0903190687E-01 (Ha) +RMS force : 4.2096168872E-03 (Ha/Bohr) +Maximum force : 1.5504015595E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3968863944E+02 (GPa) +Maximum stress : 1.7058090378E+02 (GPa) +Time for stress calculation : 0.246 (sec) +MD step time : 4.674 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914017081E+00 1.608E-03 0.645 -2 -2.7914169742E+00 1.303E-03 0.602 -3 -2.7914172881E+00 6.604E-04 0.616 -4 -2.7914172941E+00 5.335E-04 0.568 -5 -2.7914172956E+00 1.617E-04 0.563 -6 -2.7914172960E+00 6.813E-05 0.541 -7 -2.7914172961E+00 1.343E-05 0.538 -8 -2.7914172960E+00 1.403E-06 0.528 -9 -2.7914172961E+00 1.882E-07 0.468 -Total number of SCF: 9 +1 -2.7914017085E+00 1.085E-03 0.547 +2 -2.7914169742E+00 8.803E-04 0.535 +3 -2.7914172881E+00 4.461E-04 0.515 +4 -2.7914172941E+00 3.603E-04 0.484 +5 -2.7914172957E+00 1.092E-04 0.529 +6 -2.7914172960E+00 4.592E-05 0.490 +7 -2.7914172961E+00 9.070E-06 0.447 +8 -2.7914172960E+00 9.433E-07 0.459 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914172961E+00 (Ha/atom) -Total free energy : -4.4662676737E+01 (Ha) -Band structure energy : -1.2969094679E+01 (Ha) -Exchange correlation energy : -1.7455647231E+01 (Ha) +Free energy per atom : -2.7914172960E+00 (Ha/atom) +Total free energy : -4.4662676736E+01 (Ha) +Band structure energy : -1.2969095475E+01 (Ha) +Exchange correlation energy : -1.7455647230E+01 (Ha) Self and correction energy : -4.5811555600E+01 (Ha) --Entropy*kb*T : -1.0267727352E-11 (Ha) -Fermi level : 2.0933827151E-01 (Ha) -RMS force : 5.2956318101E-03 (Ha/Bohr) -Maximum force : 1.8533498037E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 1.3963774268E+02 (GPa) -Maximum stress : 1.7057786713E+02 (GPa) -Time for stress calculation : 0.302 (sec) -MD step time : 5.826 (sec) +-Entropy*kb*T : -1.0268965588E-11 (Ha) +Fermi level : 2.0933857470E-01 (Ha) +RMS force : 5.2956407051E-03 (Ha/Bohr) +Maximum force : 1.8533656588E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3963774613E+02 (GPa) +Maximum stress : 1.7057787485E+02 (GPa) +Time for stress calculation : 0.246 (sec) +MD step time : 4.624 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913937525E+00 1.600E-03 0.671 -2 -2.7914088470E+00 1.290E-03 0.618 -3 -2.7914091512E+00 6.563E-04 0.604 -4 -2.7914091573E+00 5.294E-04 0.585 -5 -2.7914091587E+00 1.608E-04 0.602 -6 -2.7914091590E+00 6.563E-05 0.543 -7 -2.7914091590E+00 1.313E-05 0.566 -8 -2.7914091590E+00 1.385E-06 0.542 -9 -2.7914091591E+00 1.620E-07 0.482 -Total number of SCF: 9 +1 -2.7913937532E+00 1.080E-03 0.540 +2 -2.7914088470E+00 8.712E-04 0.500 +3 -2.7914091513E+00 4.432E-04 0.507 +4 -2.7914091573E+00 3.575E-04 0.477 +5 -2.7914091587E+00 1.085E-04 0.493 +6 -2.7914091590E+00 4.432E-05 0.444 +7 -2.7914091591E+00 8.858E-06 0.482 +8 -2.7914091590E+00 9.348E-07 0.456 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914091591E+00 (Ha/atom) +Free energy per atom : -2.7914091590E+00 (Ha/atom) Total free energy : -4.4662546545E+01 (Ha) -Band structure energy : -1.2971634817E+01 (Ha) -Exchange correlation energy : -1.7455045580E+01 (Ha) +Band structure energy : -1.2971635631E+01 (Ha) +Exchange correlation energy : -1.7455045567E+01 (Ha) Self and correction energy : -4.5811555718E+01 (Ha) --Entropy*kb*T : -1.0265265746E-11 (Ha) -Fermi level : 2.0969130310E-01 (Ha) -RMS force : 6.4634913160E-03 (Ha/Bohr) -Maximum force : 2.1708353932E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3957158453E+02 (GPa) -Maximum stress : 1.7056664453E+02 (GPa) -Time for stress calculation : 0.327 (sec) -MD step time : 5.984 (sec) +-Entropy*kb*T : -1.0259001926E-11 (Ha) +Fermi level : 2.0968967778E-01 (Ha) +RMS force : 6.4635281797E-03 (Ha/Bohr) +Maximum force : 2.1708471765E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3957158674E+02 (GPa) +Maximum stress : 1.7056665109E+02 (GPa) +Time for stress calculation : 0.246 (sec) +MD step time : 4.541 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913905370E+00 1.592E-03 0.654 -2 -2.7914054683E+00 1.277E-03 0.611 -3 -2.7914057622E+00 6.523E-04 0.626 -4 -2.7914057682E+00 5.256E-04 0.611 -5 -2.7914057695E+00 1.599E-04 0.600 -6 -2.7914057698E+00 6.367E-05 0.532 -7 -2.7914057698E+00 1.268E-05 0.535 -8 -2.7914057698E+00 1.408E-06 0.565 -9 -2.7914057699E+00 1.321E-07 0.462 -Total number of SCF: 9 +1 -2.7913905379E+00 1.075E-03 0.536 +2 -2.7914054685E+00 8.622E-04 0.522 +3 -2.7914057623E+00 4.405E-04 0.509 +4 -2.7914057684E+00 3.549E-04 0.473 +5 -2.7914057696E+00 1.079E-04 0.485 +6 -2.7914057699E+00 4.297E-05 0.516 +7 -2.7914057700E+00 8.553E-06 0.460 +8 -2.7914057699E+00 9.476E-07 0.446 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7914057699E+00 (Ha/atom) -Total free energy : -4.4662492318E+01 (Ha) -Band structure energy : -1.2974805672E+01 (Ha) -Exchange correlation energy : -1.7454237351E+01 (Ha) +Total free energy : -4.4662492319E+01 (Ha) +Band structure energy : -1.2974806461E+01 (Ha) +Exchange correlation energy : -1.7454237325E+01 (Ha) Self and correction energy : -4.5811555921E+01 (Ha) --Entropy*kb*T : -1.0252484483E-11 (Ha) -Fermi level : 2.1008001137E-01 (Ha) -RMS force : 7.6472768727E-03 (Ha/Bohr) -Maximum force : 2.5305383734E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3948129528E+02 (GPa) -Maximum stress : 1.7054073015E+02 (GPa) -Time for stress calculation : 0.313 (sec) -MD step time : 5.954 (sec) +-Entropy*kb*T : -1.0252630398E-11 (Ha) +Fermi level : 2.1008003405E-01 (Ha) +RMS force : 7.6473513861E-03 (Ha/Bohr) +Maximum force : 2.5305525390E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.3948129570E+02 (GPa) +Maximum stress : 1.7054073478E+02 (GPa) +Time for stress calculation : 0.253 (sec) +MD step time : 4.565 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913977718E+00 1.587E-03 0.642 -2 -2.7914125959E+00 1.266E-03 0.632 -3 -2.7914128799E+00 6.500E-04 0.607 -4 -2.7914128859E+00 5.222E-04 0.584 -5 -2.7914128871E+00 1.602E-04 0.567 -6 -2.7914128873E+00 6.159E-05 0.537 -7 -2.7914128874E+00 1.213E-05 0.543 -8 -2.7914128873E+00 1.428E-06 0.522 -9 -2.7914128874E+00 1.114E-07 0.464 -Total number of SCF: 9 +1 -2.7913977733E+00 1.071E-03 0.541 +2 -2.7914125964E+00 8.553E-04 0.517 +3 -2.7914128803E+00 4.389E-04 0.526 +4 -2.7914128863E+00 3.527E-04 0.484 +5 -2.7914128875E+00 1.081E-04 0.485 +6 -2.7914128877E+00 4.158E-05 0.460 +7 -2.7914128878E+00 8.176E-06 0.458 +8 -2.7914128877E+00 9.602E-07 0.453 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914128874E+00 (Ha/atom) -Total free energy : -4.4662606199E+01 (Ha) -Band structure energy : -1.2978701689E+01 (Ha) -Exchange correlation energy : -1.7453143791E+01 (Ha) +Free energy per atom : -2.7914128877E+00 (Ha/atom) +Total free energy : -4.4662606204E+01 (Ha) +Band structure energy : -1.2978702469E+01 (Ha) +Exchange correlation energy : -1.7453143753E+01 (Ha) Self and correction energy : -4.5811556081E+01 (Ha) --Entropy*kb*T : -1.0245691847E-11 (Ha) -Fermi level : 2.1049866698E-01 (Ha) -RMS force : 8.8199421970E-03 (Ha/Bohr) -Maximum force : 2.8792749176E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.3935622991E+02 (GPa) -Maximum stress : 1.7049292354E+02 (GPa) -Time for stress calculation : 0.304 (sec) -MD step time : 5.846 (sec) +-Entropy*kb*T : -1.0242435090E-11 (Ha) +Fermi level : 2.1049781507E-01 (Ha) +RMS force : 8.8200308469E-03 (Ha/Bohr) +Maximum force : 2.8792896556E-02 (Ha/Bohr) +Time for force calculation : 0.081 (sec) +Pressure : 1.3935622877E+02 (GPa) +Maximum stress : 1.7049292581E+02 (GPa) +Time for stress calculation : 0.245 (sec) +MD step time : 4.542 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914231757E+00 1.591E-03 0.673 -2 -2.7914380014E+00 1.263E-03 0.617 -3 -2.7914382771E+00 6.510E-04 0.611 -4 -2.7914382832E+00 5.207E-04 0.574 -5 -2.7914382843E+00 1.611E-04 0.571 -6 -2.7914382845E+00 5.924E-05 0.539 -7 -2.7914382845E+00 1.148E-05 0.533 -8 -2.7914382845E+00 1.471E-06 0.607 -9 -2.7914382846E+00 9.428E-08 0.469 -Total number of SCF: 9 +1 -2.7914231781E+00 1.074E-03 0.541 +2 -2.7914380024E+00 8.529E-04 0.610 +3 -2.7914382781E+00 4.396E-04 0.516 +4 -2.7914382842E+00 3.516E-04 0.523 +5 -2.7914382852E+00 1.087E-04 0.480 +6 -2.7914382854E+00 4.000E-05 0.462 +7 -2.7914382855E+00 7.733E-06 0.444 +8 -2.7914382854E+00 9.876E-07 0.452 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914382846E+00 (Ha/atom) -Total free energy : -4.4663012554E+01 (Ha) -Band structure energy : -1.2983448140E+01 (Ha) -Exchange correlation energy : -1.7451675418E+01 (Ha) +Free energy per atom : -2.7914382854E+00 (Ha/atom) +Total free energy : -4.4663012566E+01 (Ha) +Band structure energy : -1.2983448903E+01 (Ha) +Exchange correlation energy : -1.7451675371E+01 (Ha) Self and correction energy : -4.5811556237E+01 (Ha) --Entropy*kb*T : -1.0233152125E-11 (Ha) -Fermi level : 2.1093369603E-01 (Ha) -RMS force : 9.9616576635E-03 (Ha/Bohr) -Maximum force : 3.2103575824E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 1.3918415551E+02 (GPa) -Maximum stress : 1.7041503264E+02 (GPa) -Time for stress calculation : 0.336 (sec) -MD step time : 5.980 (sec) +-Entropy*kb*T : -1.0229294843E-11 (Ha) +Fermi level : 2.1093269058E-01 (Ha) +RMS force : 9.9617499038E-03 (Ha/Bohr) +Maximum force : 3.2103710315E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 1.3918415294E+02 (GPa) +Maximum stress : 1.7041503192E+02 (GPa) +Time for stress calculation : 0.245 (sec) +MD step time : 4.694 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 61.113 sec +Total walltime : 48.451 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/He16_NVTNH/standard/He16_NVTNH.refaimd b/tests/He16_NVTNH/standard/He16_NVTNH.refaimd index 4ffa6f7c..885e7fb3 100644 --- a/tests/He16_NVTNH/standard/He16_NVTNH.refaimd +++ b/tests/He16_NVTNH/standard/He16_NVTNH.refaimd @@ -21,22 +21,23 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 2.34 +:MDTM: 1.36 :TEL: 800 :TIO: 800 -:TEN: -2.7894970380E+00 +:TEN: -2.7894970384E+00 :KEN: 1.9000869381E-03 :KENIG: 3.8001738761E-03 -:FEN: -2.7913971250E+00 -:UEN: -2.7913971250E+00 -:TSEN: -2.3349246459E-12 -:TENX: -2.7894970380E+00 +:FEN: -2.7913971254E+00 +:UEN: -2.7913971254E+00 +:TSEN: -2.3349615280E-12 +:TENX: -2.7894970384E+00 :R: 1.1852244038E-02 2.1696830635E-03 1.9265556781E-02 3.3840631009E-02 5.1589327278E-02 3.0955093200E+00 @@ -80,38 +81,50 @@ -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 5.9317849844E-03 -3.1852813768E-03 -9.4820333738E-04 - -8.4647693807E-04 -7.2320728904E-04 -6.8581171970E-04 - 7.6935220907E-03 -7.3365712932E-04 9.0263993004E-04 - 4.8811556477E-03 3.3962309285E-03 8.8166702665E-04 - -8.0540786673E-03 5.2039665501E-03 -2.7255258719E-03 - -3.4955259737E-03 3.1121726117E-03 1.4262069400E-03 - -5.7182938694E-03 -4.4598773960E-03 2.2719379188E-04 - -1.5076087616E-03 -4.2780190075E-03 1.5366483279E-03 + 5.9319947139E-03 -3.1855619416E-03 -9.4803712688E-04 + -8.4641417291E-04 -7.2363715613E-04 -6.8601797494E-04 + 7.6937051593E-03 -7.3340850010E-04 9.0286168829E-04 + 4.8813940270E-03 3.3965881874E-03 8.8144062451E-04 + -8.0543738148E-03 5.2036261263E-03 -2.7253113027E-03 + -3.4956978537E-03 3.1118041634E-03 1.4259812157E-03 + -5.7184403094E-03 -4.4595468057E-03 2.2737752635E-04 + -1.5077489471E-03 -4.2776671836E-03 1.5364190693E-03 :STRIO: -1.4718339126E+00 3.9854766642E-01 1.1926687844E-01 3.9854766642E-01 -1.2245960711E+00 -2.9873507099E-01 1.1926687844E-01 -2.9873507099E-01 -1.0872697072E+00 :STRESS: - -7.8357022676E+01 5.6861934483E-02 3.2524162383E-02 - 5.6861934483E-02 -1.7058531765E+02 -1.8156505760E-04 - 3.2524162383E-02 -1.8156505760E-04 -1.7059599054E+02 + -7.8357067920E+01 5.6861609875E-02 3.2524145579E-02 + 5.6861609875E-02 -1.7058534697E+02 -1.8180967202E-04 + 3.2524145579E-02 -1.8180967202E-04 -1.7059601969E+02 :PRESIO: 1.2612332303E+00 -:PRES: 1.3984611029E+02 +:PRES: 1.3984614486E+02 :PRESIG: 2.6588984644E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -2.7894970384E+00 0.0000000000E+00 +:KENST: 1.9000869381E-03 0.0000000000E+00 +:FENST: -2.7913971254E+00 0.0000000000E+00 +:UENST: -2.7913971254E+00 0.0000000000E+00 +:TSENST: -2.3349615280E-12 0.0000000000E+00 +:TENXST: -2.7894970384E+00 0.0000000000E+00 +:AVGV: + 5.0324866997E-04 +:MAXV: + 1.3236999473E-03 :MIND: - 2.9371765421E+00 +He - He: 2.9371765421E+00 :MDSTEP: 2 -:MDTM: 1.33 +:MDTM: 1.06 :TEL: 800 -:TIO: 808.216391119747 -:TEN: -2.7894972024E+00 -:KEN: 1.9196017599E-03 -:KENIG: 3.8392035198E-03 +:TIO: 808.216528692437 +:TEN: -2.7894972021E+00 +:KEN: 1.9196020866E-03 +:KENIG: 3.8392041733E-03 :FEN: -2.7914168042E+00 :UEN: -2.7914168042E+00 -:TSEN: -2.3819222669E-12 -:TENX: -2.7894972013E+00 +:TSEN: -2.3818746729E-12 +:TENX: -2.7894972010E+00 :R: 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1.5029954451E-01 -9.9377588683E-01 -4.2864308869E-01 - 6.8813724195E-02 -4.2864308869E-01 -1.3597390296E+00 + -1.4202449661E+00 1.5029773807E-01 6.8812447069E-02 + 1.5029773807E-01 -9.9376579540E-01 -4.2863778913E-01 + 6.8812447069E-02 -4.2863778913E-01 -1.3597252219E+00 :STRESS: - -7.9662248712E+01 -8.1613562188E-01 -5.8344401918E-02 - -8.1613562188E-01 -1.6791198924E+02 -9.2764320341E-02 - -5.8344401918E-02 -9.2764320341E-02 -1.7049161314E+02 -:PRESIO: 1.2579243503E+00 -:PRES: 1.3935528370E+02 -:PRESIG: 2.6502051087E+00 + -7.9662248929E+01 -8.1613992538E-01 -5.8341587869E-02 + -8.1613992538E-01 -1.6791199390E+02 -9.2765303875E-02 + -5.8341587869E-02 -9.2765303875E-02 -1.7049161325E+02 +:PRESIO: 1.2579119945E+00 +:PRES: 1.3935528536E+02 +:PRESIG: 2.6501796230E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0464163549E+02 6.2148961865E+00 +:TENST: -2.7895082424E+00 9.6855255247E-06 +:KENST: 1.9111113268E-03 1.4761053832E-05 +:FENST: -2.7914193538E+00 1.0575332158E-05 +:UENST: -2.7914193538E+00 1.0575374151E-05 +:TSENST: -2.4498810295E-12 6.2670475370E-14 +:TENXST: -2.7894984459E+00 1.6678653454E-06 +:AVGV: + 5.0177697470E-04 +:MAXV: + 1.2962971559E-03 :MIND: - 2.8452576492E+00 +He - He: 2.8452567924E+00 :MDSTEP: 10 -:MDTM: 1.24 +:MDTM: 0.93 :TEL: 800 -:TIO: 806.184288488117 -:TEN: -2.7895243432E+00 -:KEN: 1.9147752953E-03 -:KENIG: 3.8295505906E-03 -:FEN: -2.7914391185E+00 -:UEN: -2.7914391185E+00 -:TSEN: -2.3159266364E-12 -:TENX: -2.7894930594E+00 +:TIO: 806.172710859047 +:TEN: -2.7895243661E+00 +:KEN: 1.9147477972E-03 +:KENIG: 3.8294955943E-03 +:FEN: -2.7914391139E+00 +:UEN: -2.7914391139E+00 +:TSEN: -2.3157421533E-12 +:TENX: -2.7894930881E+00 :R: 1.1852244038E-02 2.1696830635E-03 1.9265556781E-02 3.3840631009E-02 5.1589327278E-02 3.0955093200E+00 @@ -721,14 +830,14 @@ 3.0569297888E+00 4.5149429945E-02 3.0842874483E+00 3.1557158642E+00 3.0616080190E+00 4.8312816043E-02 3.1540844761E+00 3.0776019733E+00 3.0491315963E+00 - 6.4108198913E+00 6.0743873402E+00 6.0461576731E+00 - 6.1511504426E+00 1.6146781401E-01 2.8806692988E+00 - 6.0731063023E+00 3.3058347690E+00 8.3583501620E-02 - 6.1658276107E+00 3.1915539648E+00 3.2549715990E+00 - 9.1660186189E+00 1.8150347809E-02 5.9546433520E+00 - 8.9720210955E+00 1.3516906523E-02 3.0568534377E+00 - 9.3444147484E+00 2.9498512020E+00 6.0445672846E+00 - 9.2338456938E+00 3.0356743108E+00 2.8964342445E+00 + 6.4108198921E+00 6.0743867168E+00 6.0461580308E+00 + 6.1511512301E+00 1.6146719595E-01 2.8806696550E+00 + 6.0731066695E+00 3.3058345267E+00 8.3582937906E-02 + 6.1658278087E+00 3.1915537337E+00 3.2549710575E+00 + 9.1660180312E+00 1.8150419814E-02 5.9546435448E+00 + 8.9720211431E+00 1.3516812180E-02 3.0568536453E+00 + 9.3444143836E+00 2.9498518205E+00 6.0445676819E+00 + 9.2338453458E+00 3.0356747312E+00 2.8964346100E+00 :V: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -738,14 +847,14 @@ 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 1.2054221802E-03 1.7108724350E-04 -4.7675291040E-04 - -3.9411313835E-04 6.3864142322E-04 -9.1908339259E-04 - -5.5641127768E-05 9.7308635718E-04 4.4586421193E-04 - 2.9281339861E-04 5.9960571265E-04 8.7535978114E-04 - -1.1304329728E-04 -2.3909951433E-05 -6.6409066904E-04 - -1.0280620594E-03 2.3225610107E-06 -3.5068239277E-05 - 3.7525458009E-04 -6.0514636555E-04 -4.2482553951E-04 - 2.0302243393E-04 -1.7389558264E-04 -8.0530151225E-04 + 1.2054123463E-03 1.7108456155E-04 -4.7674994909E-04 + -3.9410991574E-04 6.3863657769E-04 -9.1907810495E-04 + -5.5641263104E-05 9.7308095296E-04 4.4585886335E-04 + 2.9281108768E-04 5.9960262683E-04 8.7535316627E-04 + -1.1304270153E-04 -2.3908466755E-05 -6.6408781931E-04 + -1.0280529983E-03 2.3231745492E-06 -3.5067957105E-05 + 3.7525138307E-04 -6.0514072670E-04 -4.2482275299E-04 + 2.0302087805E-04 -1.7389301149E-04 -8.0529714070E-04 :F: 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 @@ -755,24 +864,36 @@ -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -0.0000000000E+00 - -6.0919062937E-03 2.1415203868E-02 -2.0360877164E-02 - -2.8523231555E-02 1.0519499377E-02 -1.0308427889E-02 - -1.4714564548E-03 -1.8915122193E-02 2.4165271200E-02 - 9.6629169323E-03 -1.8080216110E-03 9.7325718070E-03 - 2.0646592427E-02 -1.1460448355E-02 8.9118672232E-03 - 3.4893884521E-03 -4.5374477339E-03 -4.4831777271E-03 - -1.0532395372E-02 2.8580925537E-03 -1.0153308480E-02 - 2.7223647840E-03 4.2652405864E-03 -8.3636685813E-04 + -6.0933711565E-03 2.1415234086E-02 -2.0360647040E-02 + -2.8523273047E-02 1.0519178419E-02 -1.0307861509E-02 + -1.4717564074E-03 -1.8915756091E-02 2.4164895999E-02 + 9.6624034925E-03 -1.8083054712E-03 9.7319696639E-03 + 2.0647040287E-02 -1.1460310094E-02 8.9121850558E-03 + 3.4905924685E-03 -4.5373223563E-03 -4.4832899087E-03 + -1.0532571076E-02 2.8584816950E-03 -1.0153147278E-02 + 2.7223799579E-03 4.2653179858E-03 -8.3597164800E-04 :STRIO: - -1.4042997579E+00 1.1205052592E-01 6.3137174673E-02 - 1.1205052592E-01 -9.4963563626E-01 -4.3132819782E-01 - 6.3137174673E-02 -4.3132819782E-01 -1.4632289589E+00 + -1.4042762441E+00 1.1204977566E-01 6.3136222975E-02 + 1.1204977566E-01 -9.4962224362E-01 -4.3132148852E-01 + 6.3136222975E-02 -4.3132148852E-01 -1.4632095950E+00 :STRESS: - -7.9992512559E+01 -9.5861622022E-01 -7.7517444164E-02 - -9.5861622022E-01 -1.6714341920E+02 -8.9103030987E-02 - -7.7517444164E-02 -8.9103030987E-02 -1.7041387853E+02 -:PRESIO: 1.2723881177E+00 -:PRES: 1.3918327010E+02 -:PRESIG: 2.6794527083E+00 + -7.9992514103E+01 -9.5861901269E-01 -7.7514215035E-02 + -9.5861901269E-01 -1.6714343274E+02 -8.9103542773E-02 + -7.7514215035E-02 -8.9103542773E-02 -1.7041388227E+02 +:PRESIO: 1.2723693609E+00 +:PRES: 1.3918327637E+02 +:PRESIG: 2.6794142287E+00 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0479474303E+02 5.9138328019E+00 +:TENST: -2.7895098548E+00 1.0383960541E-05 +:KENST: 1.9114749738E-03 1.4045995576E-05 +:FENST: -2.7914213298E+00 1.1653241587E-05 +:UENST: -2.7914213298E+00 1.1653203478E-05 +:TSENST: -2.4364671419E-12 7.1792904002E-14 +:TENXST: -2.7894979102E+00 2.2551517978E-06 +:AVGV: + 5.0293200595E-04 +:MAXV: + 1.3075088397E-03 :MIND: - 2.8302370153E+00 +He - He: 2.8302362411E+00 diff --git a/tests/He16_NVTNH/standard/He16_NVTNH.refout b/tests/He16_NVTNH/standard/He16_NVTNH.refout index b51e02e0..32494c71 100644 --- a/tests/He16_NVTNH/standard/He16_NVTNH.refout +++ b/tests/He16_NVTNH/standard/He16_NVTNH.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:22:28 2023 * +* Start time: Tue Sep 5 11:57:35 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.075556092796500 0.000000000000000 0.000000000000000 0.000000000000000 6.075556092796500 Volume: 4.4852649274E+02 (Bohr^3) +Density: 1.4278227270E-01 (amu/Bohr^3), 1.6000000235E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -97,299 +99,294 @@ Pseudopotential : ../psps/02_He_2_1.1_1.2_pbe_v1.0.psp8 Atomic mass : 4.002602 Pseudocharge radii of atom type 1 : 6.82 6.82 6.82 (x, y, z dir) Number of atoms of type 1 : 16 -Estimated total memory usage : 180.88 MB -Estimated memory per processor : 3.77 MB +Estimated total memory usage : 212.88 MB +Estimated memory per processor : 4.44 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7906202509E+00 7.918E-02 0.505 -2 -2.7913859411E+00 1.837E-02 0.157 -3 -2.7913968961E+00 2.387E-03 0.150 -4 -2.7913971214E+00 4.093E-04 0.143 -5 -2.7913971250E+00 7.867E-05 0.136 -6 -2.7913971249E+00 7.758E-06 0.130 -7 -2.7913971254E+00 1.154E-06 0.123 -8 -2.7913971250E+00 1.674E-07 0.115 -Total number of SCF: 8 +1 -2.7906202509E+00 7.141E-02 0.399 +2 -2.7913859411E+00 1.289E-02 0.127 +3 -2.7913968961E+00 1.612E-03 0.116 +4 -2.7913971214E+00 2.800E-04 0.115 +5 -2.7913971250E+00 5.327E-05 0.108 +6 -2.7913971249E+00 5.260E-06 0.102 +7 -2.7913971254E+00 7.848E-07 0.095 +Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7913971250E+00 (Ha/atom) -Total free energy : -4.4662353999E+01 (Ha) -Band structure energy : -1.2963451987E+01 (Ha) -Exchange correlation energy : -1.7457383646E+01 (Ha) +Free energy per atom : -2.7913971254E+00 (Ha/atom) +Total free energy : -4.4662354006E+01 (Ha) +Band structure energy : -1.2963450572E+01 (Ha) +Exchange correlation energy : -1.7457383834E+01 (Ha) Self and correction energy : -4.5811537221E+01 (Ha) --Entropy*kb*T : -3.7358794334E-11 (Ha) -Fermi level : -1.0824564518E-01 (Ha) -RMS force : 3.0503398697E-03 (Ha/Bohr) -Maximum force : 9.9688485951E-03 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3984611029E+02 (GPa) -Maximum stress : 1.7059599054E+02 (GPa) -Time for stress calculation : 0.177 (sec) -MD step time : 2.340 (sec) +-Entropy*kb*T : -3.7359384448E-11 (Ha) +Fermi level : -1.0824565122E-01 (Ha) +RMS force : 3.0503736880E-03 (Ha/Bohr) +Maximum force : 9.9688506914E-03 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3984614486E+02 (GPa) +Maximum stress : 1.7059601969E+02 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 1.360 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913591061E+00 3.215E-02 0.169 -2 -2.7914160024E+00 6.339E-03 0.154 -3 -2.7914167906E+00 5.190E-04 0.148 -4 -2.7914168040E+00 9.684E-05 0.140 -5 -2.7914168042E+00 1.235E-05 0.132 -6 -2.7914168041E+00 1.477E-06 0.123 -7 -2.7914168042E+00 1.745E-07 0.114 +1 -2.7913591092E+00 2.171E-02 0.136 +2 -2.7914160025E+00 4.280E-03 0.124 +3 -2.7914167906E+00 3.502E-04 0.119 +4 -2.7914168040E+00 6.536E-05 0.110 +5 -2.7914168042E+00 8.354E-06 0.105 +6 -2.7914168041E+00 1.003E-06 0.097 +7 -2.7914168042E+00 1.184E-07 0.090 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7914168042E+00 (Ha/atom) Total free energy : -4.4662668867E+01 (Ha) -Band structure energy : -1.2963802922E+01 (Ha) +Band structure energy : -1.2963802921E+01 (Ha) Exchange correlation energy : -1.7457104837E+01 (Ha) Self and correction energy : -4.5811537426E+01 (Ha) --Entropy*kb*T : -3.8110756271E-11 (Ha) -Fermi level : -1.0837679716E-01 (Ha) -RMS force : 2.8618834002E-03 (Ha/Bohr) -Maximum force : 8.4093044741E-03 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3980778379E+02 (GPa) -Maximum stress : 1.7058666514E+02 (GPa) -Time for stress calculation : 0.177 (sec) -MD step time : 1.463 (sec) +-Entropy*kb*T : -3.8109994766E-11 (Ha) +Fermi level : -1.0837674450E-01 (Ha) +RMS force : 2.8618838552E-03 (Ha/Bohr) +Maximum force : 8.4093036925E-03 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.3980778378E+02 (GPa) +Maximum stress : 1.7058666517E+02 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 1.063 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7913692759E+00 3.280E-02 0.167 -2 -2.7914274676E+00 6.546E-03 0.157 -3 -2.7914282988E+00 5.161E-04 0.149 -4 -2.7914283126E+00 9.856E-05 0.137 -5 -2.7914283127E+00 1.235E-05 0.131 -6 -2.7914283127E+00 1.447E-06 0.133 -7 -2.7914283127E+00 1.725E-07 0.112 -Total number of SCF: 7 +1 -2.7913692798E+00 2.214E-02 0.136 +2 -2.7914274679E+00 4.419E-03 0.125 +3 -2.7914282988E+00 3.484E-04 0.120 +4 -2.7914283126E+00 6.653E-05 0.111 +5 -2.7914283127E+00 8.342E-06 0.105 +6 -2.7914283127E+00 9.784E-07 0.097 +Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -2.7914283127E+00 (Ha/atom) Total free energy : -4.4662853003E+01 (Ha) -Band structure energy : -1.2964521472E+01 (Ha) -Exchange correlation energy : -1.7456806541E+01 (Ha) +Band structure energy : -1.2964521561E+01 (Ha) +Exchange correlation energy : -1.7456806564E+01 (Ha) Self and correction energy : -4.5811537905E+01 (Ha) --Entropy*kb*T : -3.9424431843E-11 (Ha) -Fermi level : -1.0853105195E-01 (Ha) -RMS force : 2.9649949477E-03 (Ha/Bohr) -Maximum force : 1.0188253424E-02 (Ha/Bohr) -Time for force calculation : 0.045 (sec) -Pressure : 1.3976955148E+02 (GPa) -Maximum stress : 1.7058207521E+02 (GPa) -Time for stress calculation : 0.178 (sec) -MD step time : 1.344 (sec) +-Entropy*kb*T : -3.9424407318E-11 (Ha) +Fermi level : -1.0853105393E-01 (Ha) +RMS force : 2.9649054466E-03 (Ha/Bohr) +Maximum force : 1.0188368105E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3976955529E+02 (GPa) +Maximum stress : 1.7058207995E+02 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 0.974 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914312067E+00 2.050E-04 0.147 -2 -2.7914324028E+00 1.744E-04 0.138 -3 -2.7914324050E+00 8.155E-05 0.136 -4 -2.7914324051E+00 5.319E-05 0.127 -5 -2.7914324051E+00 7.810E-06 0.127 -6 -2.7914324051E+00 7.692E-07 0.123 +1 -2.7914312074E+00 1.387E-04 0.145 +2 -2.7914324027E+00 1.185E-04 0.112 +3 -2.7914324048E+00 5.553E-05 0.109 +4 -2.7914324049E+00 3.609E-05 0.101 +5 -2.7914324050E+00 5.457E-06 0.101 +6 -2.7914324050E+00 5.001E-07 0.099 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914324051E+00 (Ha/atom) -Total free energy : -4.4662918482E+01 (Ha) -Band structure energy : -1.2965637974E+01 (Ha) -Exchange correlation energy : -1.7456480802E+01 (Ha) +Free energy per atom : -2.7914324050E+00 (Ha/atom) +Total free energy : -4.4662918479E+01 (Ha) +Band structure energy : -1.2965637972E+01 (Ha) +Exchange correlation energy : -1.7456480806E+01 (Ha) Self and correction energy : -4.5811538009E+01 (Ha) --Entropy*kb*T : -3.9357893445E-11 (Ha) -Fermi level : -1.0858175399E-01 (Ha) -RMS force : 3.3375255710E-03 (Ha/Bohr) -Maximum force : 1.2661895100E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3973054379E+02 (GPa) -Maximum stress : 1.7058133460E+02 (GPa) -Time for stress calculation : 0.177 (sec) -MD step time : 1.132 (sec) +-Entropy*kb*T : -3.9357819865E-11 (Ha) +Fermi level : -1.0858174702E-01 (Ha) +RMS force : 3.3375241494E-03 (Ha/Bohr) +Maximum force : 1.2661863911E-02 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : 1.3973054421E+02 (GPa) +Maximum stress : 1.7058133473E+02 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 0.936 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914300132E+00 2.117E-04 0.148 -2 -2.7914312126E+00 1.741E-04 0.138 -3 -2.7914312148E+00 8.068E-05 0.137 -4 -2.7914312149E+00 5.235E-05 0.125 -5 -2.7914312149E+00 7.465E-06 0.126 -6 -2.7914312149E+00 7.292E-07 0.123 +1 -2.7914300136E+00 1.437E-04 0.119 +2 -2.7914312122E+00 1.189E-04 0.110 +3 -2.7914312143E+00 5.498E-05 0.108 +4 -2.7914312145E+00 3.556E-05 0.099 +5 -2.7914312145E+00 5.127E-06 0.101 +6 -2.7914312145E+00 4.561E-07 0.097 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914312149E+00 (Ha/atom) -Total free energy : -4.4662899439E+01 (Ha) -Band structure energy : -1.2967204944E+01 (Ha) -Exchange correlation energy : -1.7456102090E+01 (Ha) +Free energy per atom : -2.7914312145E+00 (Ha/atom) +Total free energy : -4.4662899431E+01 (Ha) +Band structure energy : -1.2967204947E+01 (Ha) +Exchange correlation energy : -1.7456102103E+01 (Ha) Self and correction energy : -4.5811537693E+01 (Ha) --Entropy*kb*T : -3.8627159312E-11 (Ha) -Fermi level : -1.0858729607E-01 (Ha) -RMS force : 4.2095600681E-03 (Ha/Bohr) -Maximum force : 1.5504061802E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3968791295E+02 (GPa) -Maximum stress : 1.7058146601E+02 (GPa) -Time for stress calculation : 0.176 (sec) -MD step time : 1.132 (sec) +-Entropy*kb*T : -3.8626496494E-11 (Ha) +Fermi level : -1.0858724919E-01 (Ha) +RMS force : 4.2095422038E-03 (Ha/Bohr) +Maximum force : 1.5504006701E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3968791458E+02 (GPa) +Maximum stress : 1.7058146686E+02 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 0.905 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914234077E+00 2.153E-04 0.147 -2 -2.7914246041E+00 1.720E-04 0.138 -3 -2.7914246063E+00 8.048E-05 0.135 -4 -2.7914246064E+00 5.176E-05 0.125 -5 -2.7914246064E+00 7.359E-06 0.127 -6 -2.7914246064E+00 8.073E-07 0.123 +1 -2.7914234072E+00 1.461E-04 0.120 +2 -2.7914246031E+00 1.178E-04 0.111 +3 -2.7914246053E+00 5.487E-05 0.109 +4 -2.7914246055E+00 3.516E-05 0.097 +5 -2.7914246055E+00 4.995E-06 0.100 +6 -2.7914246055E+00 4.814E-07 0.097 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914246064E+00 (Ha/atom) -Total free energy : -4.4662793703E+01 (Ha) -Band structure energy : -1.2969223699E+01 (Ha) -Exchange correlation energy : -1.7455637639E+01 (Ha) +Free energy per atom : -2.7914246055E+00 (Ha/atom) +Total free energy : -4.4662793687E+01 (Ha) +Band structure energy : -1.2969223706E+01 (Ha) +Exchange correlation energy : -1.7455637663E+01 (Ha) Self and correction energy : -4.5811537760E+01 (Ha) --Entropy*kb*T : -3.9045951741E-11 (Ha) -Fermi level : -1.0868380277E-01 (Ha) -RMS force : 5.2954934555E-03 (Ha/Bohr) -Maximum force : 1.8532508926E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.3963690111E+02 (GPa) -Maximum stress : 1.7057800588E+02 (GPa) -Time for stress calculation : 0.176 (sec) -MD step time : 1.129 (sec) +-Entropy*kb*T : -3.9049190502E-11 (Ha) +Fermi level : -1.0868401768E-01 (Ha) +RMS force : 5.2954690414E-03 (Ha/Bohr) +Maximum force : 1.8532454200E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3963690420E+02 (GPa) +Maximum stress : 1.7057800753E+02 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 0.904 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914148089E+00 2.140E-04 0.149 -2 -2.7914159978E+00 1.689E-04 0.145 -3 -2.7914159999E+00 8.124E-05 0.137 -4 -2.7914160000E+00 5.187E-05 0.125 -5 -2.7914160001E+00 7.756E-06 0.127 -6 -2.7914160001E+00 9.934E-07 0.122 +1 -2.7914148072E+00 1.451E-04 0.119 +2 -2.7914159961E+00 1.158E-04 0.141 +3 -2.7914159982E+00 5.533E-05 0.107 +4 -2.7914159984E+00 3.524E-05 0.099 +5 -2.7914159984E+00 5.245E-06 0.099 +6 -2.7914159984E+00 6.167E-07 0.097 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914160001E+00 (Ha/atom) -Total free energy : -4.4662656001E+01 (Ha) -Band structure energy : -1.2971755323E+01 (Ha) -Exchange correlation energy : -1.7455036004E+01 (Ha) +Free energy per atom : -2.7914159984E+00 (Ha/atom) +Total free energy : -4.4662655974E+01 (Ha) +Band structure energy : -1.2971755316E+01 (Ha) +Exchange correlation energy : -1.7455036040E+01 (Ha) Self and correction energy : -4.5811538455E+01 (Ha) --Entropy*kb*T : -4.0395460119E-11 (Ha) -Fermi level : -1.0887438939E-01 (Ha) -RMS force : 6.4632933290E-03 (Ha/Bohr) -Maximum force : 2.1713881287E-02 (Ha/Bohr) -Time for force calculation : 0.045 (sec) -Pressure : 1.3957062450E+02 (GPa) -Maximum stress : 1.7056588933E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.137 (sec) +-Entropy*kb*T : -4.0397640272E-11 (Ha) +Fermi level : -1.0887452475E-01 (Ha) +RMS force : 6.4632724070E-03 (Ha/Bohr) +Maximum force : 2.1713879341E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3957062908E+02 (GPa) +Maximum stress : 1.7056589160E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 0.929 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914098993E+00 2.162E-04 0.148 -2 -2.7914110797E+00 1.682E-04 0.137 -3 -2.7914110818E+00 8.259E-05 0.136 -4 -2.7914110819E+00 5.289E-05 0.124 -5 -2.7914110819E+00 8.141E-06 0.126 -6 -2.7914110819E+00 1.019E-06 0.124 -7 -2.7914110818E+00 8.597E-08 0.138 -Total number of SCF: 7 +1 -2.7914098958E+00 1.465E-04 0.118 +2 -2.7914110770E+00 1.153E-04 0.109 +3 -2.7914110791E+00 5.618E-05 0.109 +4 -2.7914110793E+00 3.593E-05 0.098 +5 -2.7914110793E+00 5.497E-06 0.100 +6 -2.7914110793E+00 6.422E-07 0.097 +Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914110818E+00 (Ha/atom) -Total free energy : -4.4662577310E+01 (Ha) -Band structure energy : -1.2974897055E+01 (Ha) -Exchange correlation energy : -1.7454230618E+01 (Ha) +Free energy per atom : -2.7914110793E+00 (Ha/atom) +Total free energy : -4.4662577269E+01 (Ha) +Band structure energy : -1.2974896792E+01 (Ha) +Exchange correlation energy : -1.7454230605E+01 (Ha) Self and correction energy : -4.5811538965E+01 (Ha) --Entropy*kb*T : -4.0726509423E-11 (Ha) -Fermi level : -1.0905593570E-01 (Ha) -RMS force : 7.6468199017E-03 (Ha/Bohr) -Maximum force : 2.5310484970E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3948031154E+02 (GPa) -Maximum stress : 1.7053943887E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.269 (sec) +-Entropy*kb*T : -4.0726166611E-11 (Ha) +Fermi level : -1.0905588207E-01 (Ha) +RMS force : 7.6469187718E-03 (Ha/Bohr) +Maximum force : 2.5310381626E-02 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : 1.3948031081E+02 (GPa) +Maximum stress : 1.7053943719E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 0.901 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914154656E+00 2.156E-04 0.148 -2 -2.7914166405E+00 1.681E-04 0.137 -3 -2.7914166425E+00 8.482E-05 0.134 -4 -2.7914166427E+00 5.307E-05 0.125 -5 -2.7914166427E+00 8.920E-06 0.126 -6 -2.7914166427E+00 1.166E-06 0.124 -7 -2.7914166426E+00 8.834E-08 0.118 -Total number of SCF: 7 +1 -2.7914154600E+00 1.462E-04 0.118 +2 -2.7914166368E+00 1.152E-04 0.119 +3 -2.7914166389E+00 5.767E-05 0.107 +4 -2.7914166391E+00 3.615E-05 0.098 +5 -2.7914166391E+00 6.025E-06 0.100 +6 -2.7914166391E+00 7.429E-07 0.096 +Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914166426E+00 (Ha/atom) -Total free energy : -4.4662666281E+01 (Ha) -Band structure energy : -1.2978762715E+01 (Ha) -Exchange correlation energy : -1.7453141584E+01 (Ha) +Free energy per atom : -2.7914166391E+00 (Ha/atom) +Total free energy : -4.4662666225E+01 (Ha) +Band structure energy : -1.2978762383E+01 (Ha) +Exchange correlation energy : -1.7453141589E+01 (Ha) Self and correction energy : -4.5811538646E+01 (Ha) --Entropy*kb*T : -3.9730027361E-11 (Ha) -Fermi level : -1.0924172568E-01 (Ha) -RMS force : 8.8192428168E-03 (Ha/Bohr) -Maximum force : 2.8794431069E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.3935528370E+02 (GPa) -Maximum stress : 1.7049161314E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.246 (sec) +-Entropy*kb*T : -3.9731767973E-11 (Ha) +Fermi level : -1.0924180056E-01 (Ha) +RMS force : 8.8193207277E-03 (Ha/Bohr) +Maximum force : 2.8794302916E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3935528536E+02 (GPa) +Maximum stress : 1.7049161325E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 0.910 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.7914379377E+00 2.260E-04 0.147 -2 -2.7914391164E+00 1.736E-04 0.137 -3 -2.7914391183E+00 8.776E-05 0.134 -4 -2.7914391185E+00 5.558E-05 0.125 -5 -2.7914391185E+00 8.918E-06 0.125 -6 -2.7914391185E+00 1.022E-06 0.123 -7 -2.7914391185E+00 8.432E-08 0.118 -Total number of SCF: 7 +1 -2.7914379300E+00 1.530E-04 0.150 +2 -2.7914391117E+00 1.185E-04 0.113 +3 -2.7914391137E+00 5.959E-05 0.108 +4 -2.7914391139E+00 3.771E-05 0.098 +5 -2.7914391139E+00 6.046E-06 0.100 +6 -2.7914391139E+00 6.735E-07 0.096 +Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.7914391185E+00 (Ha/atom) -Total free energy : -4.4663025895E+01 (Ha) -Band structure energy : -1.2983454532E+01 (Ha) -Exchange correlation energy : -1.7451679627E+01 (Ha) +Free energy per atom : -2.7914391139E+00 (Ha/atom) +Total free energy : -4.4663025823E+01 (Ha) +Band structure energy : -1.2983454225E+01 (Ha) +Exchange correlation energy : -1.7451679669E+01 (Ha) Self and correction energy : -4.5811537882E+01 (Ha) --Entropy*kb*T : -3.7054826183E-11 (Ha) -Fermi level : -1.0943448530E-01 (Ha) -RMS force : 9.9608744991E-03 (Ha/Bohr) -Maximum force : 3.2101375220E-02 (Ha/Bohr) -Time for force calculation : 0.045 (sec) -Pressure : 1.3918327010E+02 (GPa) -Maximum stress : 1.7041387853E+02 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 1.243 (sec) +-Entropy*kb*T : -3.7051874453E-11 (Ha) +Fermi level : -1.0943422874E-01 (Ha) +RMS force : 9.9608968574E-03 (Ha/Bohr) +Maximum force : 3.2101125039E-02 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.3918327637E+02 (GPa) +Maximum stress : 1.7041388227E+02 (GPa) +Time for stress calculation : 0.140 (sec) +MD step time : 0.933 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.481 sec +Total walltime : 9.864 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout index 233d8a95..78668af5 100644 --- a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout +++ b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 00:02:01 2023 * +* Start time: Tue Sep 5 14:16:46 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: HfSe2_cyclix/temp_run/HfSe2_cyclix *************************************************************************** Cell *************************************************************************** -Volume: 2.6311262382E+03 (Bohr^3) -Density: 7.2370620791E+01 (amu/Bohr^3), 8.1097599006E+02 (g/cc) +Volume : 2.6311262382E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -86,50 +86,51 @@ Estimated memory per processor : 54.04 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5340039185E+01 9.612E-02 12.707 -2 -9.5369983499E+01 7.311E-02 4.654 -3 -9.5374011590E+01 3.915E-02 4.424 -4 -9.5374817219E+01 2.790E-02 4.340 -5 -9.5375246760E+01 1.132E-02 4.408 -6 -9.5375291953E+01 6.683E-03 4.022 -7 -9.5375308496E+01 3.496E-03 3.567 -8 -9.5375313615E+01 7.536E-04 4.035 -9 -9.5375314087E+01 3.617E-04 3.732 -10 -9.5375314282E+01 1.470E-04 3.529 -11 -9.5375314286E+01 5.278E-05 3.387 -12 -9.5375314272E+01 2.604E-05 3.363 -13 -9.5375314303E+01 1.005E-05 3.251 -14 -9.5375314301E+01 3.744E-06 3.145 -15 -9.5375314279E+01 2.024E-06 2.909 -16 -9.5375314285E+01 9.471E-07 2.873 +1 -9.5340024741E+01 9.557E-02 12.704 +2 -9.5369985485E+01 7.316E-02 4.726 +3 -9.5374009617E+01 3.904E-02 4.410 +4 -9.5374814457E+01 2.793E-02 4.308 +5 -9.5375246659E+01 1.141E-02 4.383 +6 -9.5375291406E+01 6.571E-03 4.177 +7 -9.5375307991E+01 3.680E-03 3.752 +8 -9.5375313633E+01 7.657E-04 4.016 +9 -9.5375314105E+01 3.690E-04 3.790 +10 -9.5375314290E+01 1.539E-04 3.556 +11 -9.5375314291E+01 5.594E-05 3.188 +12 -9.5375314278E+01 2.528E-05 3.421 +13 -9.5375314297E+01 1.025E-05 3.917 +14 -9.5375314308E+01 3.923E-06 3.092 +15 -9.5375314285E+01 2.131E-06 2.881 +16 -9.5375314295E+01 8.646E-07 2.934 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5375314285E+01 (Ha/atom) -Total free energy : -5.7225188571E+02 (Ha) -Band structure energy : -1.1561736081E+02 (Ha) -Exchange correlation energy : -1.1342980945E+02 (Ha) +Free energy per atom : -9.5375314295E+01 (Ha/atom) +Total free energy : -5.7225188577E+02 (Ha) +Band structure energy : -1.1561739851E+02 (Ha) +Exchange correlation energy : -1.1342980943E+02 (Ha) Self and correction energy : -5.5025368980E+02 (Ha) --Entropy*kb*T : -3.6461112143E-05 (Ha) -Fermi level : -1.9970908693E-01 (Ha) -RMS force : 1.4220160005E-02 (Ha/Bohr) -Maximum force : 2.1521159651E-02 (Ha/Bohr) -Time for force calculation : 0.348 (sec) -Maximum stress : 1.6928987797E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6626654446E+04 (GPa) -Time for stress calculation : 0.336 (sec) +-Entropy*kb*T : -3.6461952407E-05 (Ha) +Fermi level : -1.9970949095E-01 (Ha) +RMS force : 1.4220677443E-02 (Ha/Bohr) +Maximum force : 2.1522684909E-02 (Ha/Bohr) +Time for force calculation : 0.359 (sec) +Maximum stress : 1.6929086923E+01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6626751801E+04 (GPa) +Time for stress calculation : 0.334 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 73.126 sec +Total walltime : 74.464 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic index 90882379..7b2c862f 100644 --- a/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic +++ b/tests/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722518857074031E+02 +Total free energy (Ha): -5.722518857714406E+02 Atomic forces (Ha/Bohr): - -7.0830074036E-04 -1.0933346179E-04 -2.8549618984E-05 - -7.0854921085E-04 -9.2701099809E-05 -2.7489827165E-05 - 1.8454068327E-02 1.1072816060E-02 2.0478667776E-05 - 1.8206355089E-02 1.1468487356E-02 2.1245579606E-05 - -1.7207189727E-02 -1.1004328602E-02 4.7844966065E-06 - -1.7445067687E-02 -1.0623071971E-02 9.5307021615E-06 + -7.0819751153E-04 -1.0915207566E-04 -2.8759253605E-05 + -7.0836388769E-04 -9.2863936951E-05 -2.7272952413E-05 + 1.8455244037E-02 1.1073821037E-02 2.0515024638E-05 + 1.8207266143E-02 1.1469137975E-02 2.1253876041E-05 + -1.7207216407E-02 -1.1005183937E-02 4.2944079682E-06 + -1.7445446736E-02 -1.0622969207E-02 9.9688973700E-06 Stress (Ha/Bohr): - -1.6928987797E+01 + -1.6929086923E+01 Stress equiv. to all periodic (GPa): - -9.3507901789E+00 + -9.3508449313E+00 diff --git a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt index e76cb6e0..a9a3924f 100644 --- a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt +++ b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.inpt @@ -6,7 +6,7 @@ KPOINT_SHIFT: 0 0 0 CHEB_DEGREE: 60 BC: D C P EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 3e-6 +TOL_SCF: 1e-6 SMEARING: 0.001 ELEC_TEMP_TYPE: fd CALC_STRESS: 1 diff --git a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout index a5a68bcc..25361803 100644 --- a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout +++ b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:26:06 2023 * +* Start time: Tue Sep 5 12:05:32 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -24,11 +24,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 3.00E-06 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 3.00E-08 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 3.00E-09 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: none MIXING_PARAMETER: 0.3 @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: HfSe2_cyclix/temp_run/HfSe2_cyclix *************************************************************************** Cell *************************************************************************** -Volume: 2.6311262382E+03 (Bohr^3) -Density: 7.2370620791E+01 (amu/Bohr^3), 8.1097599006E+02 (g/cc) +Volume : 2.6311262382E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -78,7 +78,7 @@ Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Se 16 Pseudopotential : ../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 Atomic mass : 78.971 -Pseudocharge radii of atom type 2 : 7.19 0.02 7.11 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.43 0.03 7.35 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 645.05 MB Estimated memory per processor : 13.44 MB @@ -86,47 +86,49 @@ Estimated memory per processor : 13.44 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5361415292E+01 7.053E-02 2.494 -2 -9.5373880641E+01 5.149E-02 0.786 -3 -9.5375183331E+01 2.540E-02 0.801 -4 -9.5375736537E+01 1.398E-02 0.780 -5 -9.5375755554E+01 1.218E-02 0.775 -6 -9.5375791827E+01 1.752E-03 0.765 -7 -9.5375795771E+01 6.433E-04 0.714 -8 -9.5375797103E+01 4.515E-04 0.693 -9 -9.5375797220E+01 9.172E-05 0.688 -10 -9.5375797197E+01 2.818E-05 0.653 -11 -9.5375797294E+01 9.979E-06 0.631 -12 -9.5375797251E+01 4.945E-06 0.597 -13 -9.5375797304E+01 1.596E-06 0.600 -Total number of SCF: 13 +1 -9.5361415721E+01 7.029E-02 2.573 +2 -9.5373880856E+01 5.129E-02 0.850 +3 -9.5375182261E+01 2.517E-02 0.803 +4 -9.5375736594E+01 1.385E-02 0.806 +5 -9.5375756398E+01 1.202E-02 0.767 +6 -9.5375791905E+01 1.751E-03 0.774 +7 -9.5375795791E+01 6.415E-04 0.751 +8 -9.5375797127E+01 4.444E-04 0.731 +9 -9.5375797238E+01 9.226E-05 0.740 +10 -9.5375797243E+01 2.859E-05 0.672 +11 -9.5375797268E+01 9.039E-06 0.657 +12 -9.5375797246E+01 4.854E-06 0.627 +13 -9.5375797270E+01 1.833E-06 0.628 +14 -9.5375797261E+01 8.589E-07 0.589 +Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5375797304E+01 (Ha/atom) -Total free energy : -5.7225478383E+02 (Ha) -Band structure energy : -1.1561792454E+02 (Ha) -Exchange correlation energy : -1.1343126892E+02 (Ha) -Self and correction energy : -5.5024909646E+02 (Ha) --Entropy*kb*T : -3.6405043776E-05 (Ha) -Fermi level : -1.9972502862E-01 (Ha) -RMS force : 1.4228834938E-02 (Ha/Bohr) -Maximum force : 2.1548675801E-02 (Ha/Bohr) -Time for force calculation : 0.153 (sec) -Maximum stress : 1.6261834000E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.5971415292E+04 (GPa) -Time for stress calculation : 0.184 (sec) +Free energy per atom : -9.5375797261E+01 (Ha/atom) +Total free energy : -5.7225478357E+02 (Ha) +Band structure energy : -1.1561809661E+02 (Ha) +Exchange correlation energy : -1.1343126811E+02 (Ha) +Self and correction energy : -5.5024909648E+02 (Ha) +-Entropy*kb*T : -3.6409214029E-05 (Ha) +Fermi level : -1.9972688278E-01 (Ha) +RMS force : 1.4227027975E-02 (Ha/Bohr) +Maximum force : 2.1544759073E-02 (Ha/Bohr) +Time for force calculation : 0.169 (sec) +Maximum stress : 1.6263304615E+01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.5972859643E+04 (GPa) +Time for stress calculation : 0.506 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 12.057 sec +Total walltime : 13.414 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic index 208b6b0d..f36bf5f3 100644 --- a/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic +++ b/tests/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722547838263712E+02 +Total free energy (Ha): -5.722547835660412E+02 Atomic forces (Ha/Bohr): - -7.0121197550E-04 -1.1085170228E-04 -2.7726914304E-05 - -7.1160333340E-04 -9.4521212677E-05 -2.7021016077E-05 - 1.8472429700E-02 1.1095681909E-02 2.4753042524E-05 - 1.8222726778E-02 1.1451502331E-02 2.6580343506E-05 - -1.7226793089E-02 -1.1025136962E-02 1.6407197992E-06 - -1.7453661353E-02 -1.0600361631E-02 1.7738245519E-06 + -7.0242993270E-04 -1.1235837863E-04 -2.7044972765E-05 + -7.1352736068E-04 -9.2304201650E-05 -2.7086885808E-05 + 1.8468441505E-02 1.1094733807E-02 1.3915124135E-05 + 1.8221186889E-02 1.1446768292E-02 1.5392400347E-05 + -1.7222584049E-02 -1.1020652712E-02 1.2840025511E-05 + -1.7452444105E-02 -1.0602038672E-02 1.1984308580E-05 Stress (Ha/Bohr): - -1.6261834000E+01 + -1.6263304615E+01 Stress equiv. to all periodic (GPa): - -8.9822852661E+00 + -8.9830975657E+00 diff --git a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd index 553696ad..e317855a 100644 --- a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd +++ b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 3.58 +:MDTM: 5.87 :TEL: 12000 :TIO: 12000 :TEN: -1.5821686024E+01 @@ -54,31 +55,44 @@ 6.9048676240E-04 -1.0402414889E-03 -1.6047847317E-03 -6.0678200329E-04 -1.9577640411E-04 -4.0238539742E-04 :F: - 6.0255277942E-02 1.2226498524E-02 7.8298647202E-03 - 1.6346907793E-01 1.7771393768E-02 -2.1797910684E-02 - -4.6273688750E-02 3.0860922607E-02 1.2636118019E-02 - -1.5637026672E-01 -9.1537806713E-04 -9.9727745966E-02 - -2.0329880597E-01 4.5404955071E-02 1.3401202541E-01 - -8.3712843020E-02 -6.7196976047E-02 -7.4458177703E-02 - 1.7298560651E-01 4.9394771389E-02 -6.5978422380E-03 - 9.2945642070E-02 -8.7546187245E-02 4.8103668447E-02 + 6.0255277943E-02 1.2226498523E-02 7.8298647195E-03 + 1.6346907793E-01 1.7771393767E-02 -2.1797910686E-02 + -4.6273688752E-02 3.0860922607E-02 1.2636118020E-02 + -1.5637026672E-01 -9.1537806654E-04 -9.9727745963E-02 + -2.0329880596E-01 4.5404955069E-02 1.3401202540E-01 + -8.3712843014E-02 -6.7196976047E-02 -7.4458177700E-02 + 1.7298560650E-01 4.9394771388E-02 -6.5978422372E-03 + 9.2945642063E-02 -8.7546187241E-02 4.8103668448E-02 :STRIO: -2.3736195882E+01 1.0778333782E+01 3.8979750390E+00 1.0778333782E+01 -3.2607800504E+01 -2.6376517774E+01 3.8979750390E+00 -2.6376517774E+01 -4.4624239626E+01 :STRESS: - -2.2478327744E+02 4.4752452324E+00 2.1011717001E-01 - 4.4752452324E+00 -1.5433114554E+02 -1.2174785806E+00 - 2.1011717001E-01 -1.2174785806E+00 -1.7615401776E+02 + -2.2478327744E+02 4.4752452327E+00 2.1011717039E-01 + 4.4752452327E+00 -1.5433114554E+02 -1.2174785804E+00 + 2.1011717039E-01 -1.2174785804E+00 -1.7615401776E+02 :PRESIO: 3.3656078671E+01 :PRES: 1.8508948025E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 0.0000000000E+00 +:TENST: -1.5821686024E+01 0.0000000000E+00 +:KENST: 4.9877282124E-02 0.0000000000E+00 +:FENST: -1.5871563306E+01 0.0000000000E+00 +:UENST: -1.5871347179E+01 0.0000000000E+00 +:TSENST: -2.1612728346E-04 0.0000000000E+00 +:AVGV: + 3.2744173485E-03 + 1.1806894535E-03 +:MAXV: + 4.3026213346E-03 + 2.0332752788E-03 :MIND: - 4.5140093926E+00 - 3.8052092116E+00 - 2.6937627560E+00 +Li - Li: 4.5140093926E+00 +F - F: 3.8052092116E+00 +Li - F: 2.6937627560E+00 :MDSTEP: 2 -:MDTM: 2.56 +:MDTM: 2.18 :TEL: 12000 :TIO: 12000 :TEN: -1.5822154368E+01 @@ -86,7 +100,7 @@ :KENIG: 5.7002608142E-02 :FEN: -1.5872031650E+01 :UEN: -1.5871819955E+01 -:TSEN: -2.1169554252E-04 +:TSEN: -2.1169554253E-04 :R: 9.5442229841E-02 2.6778687107E-01 1.9685169655E-01 7.3133010942E-02 3.4280468907E+00 3.4315078387E+00 @@ -95,42 +109,55 @@ 3.6704166039E+00 3.2438116312E+00 3.2407744631E+00 3.4000442592E+00 5.2033374466E-01 5.7392616638E-01 9.7300222540E-02 3.2141225320E+00 1.8875993597E-01 - 8.2178477465E-02 4.9716572693E-01 3.1891497428E+00 + 8.2178477464E-02 4.9716572693E-01 3.1891497428E+00 :V: - -2.3566813685E-04 3.5273071257E-03 2.4130434244E-03 - 1.0583544560E-04 -3.8344825467E-04 2.7346288435E-03 - 2.6421600199E-03 -1.7434677750E-03 -1.0460087359E-03 - -2.0131456867E-03 -3.1064608242E-04 -1.8446444266E-03 - 3.0264033953E-04 6.5968559940E-04 1.0142638920E-03 - -6.9356309816E-04 1.8586960377E-04 1.3189946324E-04 - 7.6521412265E-04 -1.0074927250E-03 -1.5951519796E-03 - -5.5666562868E-04 -2.3619700238E-04 -3.7560540133E-04 + -2.3566813676E-04 3.5273071257E-03 2.4130434245E-03 + 1.0583544564E-04 -3.8344825468E-04 2.7346288435E-03 + 2.6421600200E-03 -1.7434677749E-03 -1.0460087357E-03 + -2.0131456866E-03 -3.1064608240E-04 -1.8446444266E-03 + 3.0264033946E-04 6.5968559936E-04 1.0142638920E-03 + -6.9356309815E-04 1.8586960376E-04 1.3189946317E-04 + 7.6521412262E-04 -1.0074927250E-03 -1.5951519796E-03 + -5.5666562871E-04 -2.3619700236E-04 -3.7560540135E-04 :F: - 6.0515685175E-02 -9.2314558350E-03 -4.8302407616E-03 - 1.6602757843E-01 1.9009412193E-02 -3.9597394496E-02 - -6.2199945751E-02 3.9281929881E-02 1.8897821830E-02 - -1.3701856173E-01 -1.0870033499E-03 -8.5326260950E-02 - -2.0485537536E-01 3.8168764366E-02 1.1563958586E-01 - -8.1921992498E-02 -6.7933675105E-02 -7.6780210310E-02 - 1.5402245966E-01 6.7644527737E-02 1.5625876827E-02 - 1.0543015208E-01 -8.5852499889E-02 5.6370822005E-02 + 6.0515685313E-02 -9.2314558002E-03 -4.8302406827E-03 + 1.6602757850E-01 1.9009412172E-02 -3.9597394378E-02 + -6.2199945621E-02 3.9281929946E-02 1.8897822016E-02 + -1.3701856164E-01 -1.0870033142E-03 -8.5326260940E-02 + -2.0485537563E-01 3.8168764207E-02 1.1563958581E-01 + -8.1921992442E-02 -6.7933675121E-02 -7.6780210593E-02 + 1.5402245955E-01 6.7644527721E-02 1.5625876853E-02 + 1.0543015197E-01 -8.5852499811E-02 5.6370821917E-02 :STRIO: - -2.4202483894E+01 1.0260794494E+01 2.4146628384E+00 - 1.0260794494E+01 -3.1923397078E+01 -2.6253310566E+01 - 2.4146628384E+00 -2.6253310566E+01 -4.4842355041E+01 + -2.4202483894E+01 1.0260794494E+01 2.4146628375E+00 + 1.0260794494E+01 -3.1923397077E+01 -2.6253310566E+01 + 2.4146628375E+00 -2.6253310566E+01 -4.4842355041E+01 :STRESS: - -2.2272729391E+02 4.0195347271E+00 -1.6921049249E+00 - 4.0195347271E+00 -1.5586214690E+02 -1.5408465941E+00 - -1.6921049249E+00 -1.5408465941E+00 -1.7533832859E+02 + -2.2272729389E+02 4.0195347250E+00 -1.6921049170E+00 + 4.0195347250E+00 -1.5586214689E+02 -1.5408465946E+00 + -1.6921049170E+00 -1.5408465946E+00 -1.7533832858E+02 :PRESIO: 3.3656078671E+01 -:PRES: 1.8464258980E+02 +:PRES: 1.8464258979E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 0.0000000000E+00 +:TENST: -1.5821920196E+01 2.3417201698E-04 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5871797478E+01 2.3417207766E-04 +:UENST: -1.5871583567E+01 2.3638790322E-04 +:TSENST: -2.1391141299E-04 2.2158704612E-06 +:AVGV: + 3.2813989088E-03 + 1.1812660538E-03 +:MAXV: + 4.2802118637E-03 + 2.0359528684E-03 :MIND: - 4.5222496007E+00 - 3.8213234410E+00 - 2.7379446794E+00 +Li - Li: 4.5222496007E+00 +F - F: 3.8213234410E+00 +Li - F: 2.7379446794E+00 :MDSTEP: 3 -:MDTM: 2.62 +:MDTM: 2.13 :TEL: 12000 :TIO: 12000 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-1.9068920607E+02 1.3662209535E+01 + -8.0899632339E+00 1.3662209535E+01 -2.0646331900E+02 :PRESIO: 3.3656078671E+01 -:PRES: 2.0109986973E+02 +:PRES: 2.0109986974E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 2.9900997837E-04 +:TENST: -1.5819532876E+01 2.9780707627E-03 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5869410158E+01 2.9780707627E-03 +:UENST: -1.5869201751E+01 2.9770749009E-03 +:TSENST: -2.0840694974E-04 3.6233050863E-06 +:AVGV: + 3.1886786772E-03 + 1.2608149836E-03 +:MAXV: + 3.9197610247E-03 + 1.9990565348E-03 :MIND: - 4.0450776090E+00 - 3.9508929255E+00 - 2.5550542460E+00 +Li - Li: 4.0450776090E+00 +F - F: 3.9508929255E+00 +Li - F: 2.5550542460E+00 :MDSTEP: 9 -:MDTM: 2.01 +:MDTM: 1.66 :TEL: 12000 :TIO: 12000 :TEN: -1.5810036222E+01 @@ -452,49 +557,62 @@ :UEN: -1.5859700550E+01 :TSEN: -2.1295344005E-04 :R: - 9.8080066902E-02 6.5613598412E-01 4.6870949239E-01 - 1.7257625671E-01 3.3938909451E+00 3.7112436842E+00 + 9.8080066922E-02 6.5613598412E-01 4.6870949240E-01 + 1.7257625672E-01 3.3938909451E+00 3.7112436842E+00 3.6885242998E+00 6.0798567412E+00 3.3787539327E+00 3.3394561416E+00 3.4941233913E+00 2.6761007490E-01 - 3.6674593278E+00 3.3266998240E+00 3.3779185975E+00 - 3.3020023369E+00 5.2904570110E-01 5.7378418079E-01 - 2.1210251667E-01 3.1157982255E+00 1.1375130993E-02 - 4.2266263605E-02 4.5314966567E-01 3.1591518607E+00 + 3.6674593278E+00 3.3266998239E+00 3.3779185975E+00 + 3.3020023369E+00 5.2904570110E-01 5.7378418077E-01 + 2.1210251666E-01 3.1157982255E+00 1.1375130994E-02 + 4.2266263599E-02 4.5314966567E-01 3.1591518607E+00 :V: - 2.5116168423E-04 3.0463096115E-03 2.2761958076E-03 - 1.5949809086E-03 -2.0020761644E-04 1.9141454113E-03 - 1.8204873659E-03 -1.3127117722E-03 -8.1541227448E-04 - -3.0015594655E-03 -3.4314588981E-04 -2.4444279830E-03 - -3.3530702999E-04 7.6862314876E-04 1.3537124204E-03 - -1.0273684743E-03 -3.2948519051E-05 -1.4069062181E-04 - 1.2101578676E-03 -6.3964433739E-04 -1.4367116715E-03 - -9.0463538818E-05 -5.3088189096E-04 -1.1626539461E-04 + 2.5116168440E-04 3.0463096116E-03 2.2761958077E-03 + 1.5949809086E-03 -2.0020761644E-04 1.9141454114E-03 + 1.8204873661E-03 -1.3127117721E-03 -8.1541227428E-04 + -3.0015594654E-03 -3.4314588977E-04 -2.4444279830E-03 + -3.3530703009E-04 7.6862314869E-04 1.3537124204E-03 + -1.0273684743E-03 -3.2948519043E-05 -1.4069062191E-04 + 1.2101578676E-03 -6.3964433742E-04 -1.4367116715E-03 + -9.0463538871E-05 -5.3088189093E-04 -1.1626539465E-04 :F: - 3.4763819335E-02 -1.9019454647E-01 -7.8749637661E-02 - 1.1115863333E-01 3.0482951381E-02 -2.1987586419E-01 - -1.7121203143E-01 9.2118629091E-02 5.0558980200E-02 - -1.0052691059E-02 4.7949602775E-03 1.5394802564E-02 - -1.5025197924E-01 -3.2607941008E-02 8.9579815721E-04 - -4.5132006202E-02 -6.2606098355E-02 -7.7891066609E-02 - 4.0852878051E-02 2.1368585815E-01 1.9527597049E-01 - 1.8987337722E-01 -5.5673813071E-02 1.1439101705E-01 + 3.4763819331E-02 -1.9019454647E-01 -7.8749637667E-02 + 1.1115863332E-01 3.0482951381E-02 -2.1987586420E-01 + -1.7121203144E-01 9.2118629084E-02 5.0558980192E-02 + -1.0052691061E-02 4.7949602744E-03 1.5394802561E-02 + -1.5025197923E-01 -3.2607941005E-02 8.9579816337E-04 + -4.5132006193E-02 -6.2606098351E-02 -7.7891066605E-02 + 4.0852878048E-02 2.1368585815E-01 1.9527597050E-01 + 1.8987337723E-01 -5.5673813066E-02 1.1439101706E-01 :STRIO: - -3.5471410344E+01 5.6254066049E+00 -6.2439801039E+00 - 5.6254066049E+00 -2.3487903480E+01 -2.2419480275E+01 - -6.2439801039E+00 -2.2419480275E+01 -4.2008922188E+01 + -3.5471410344E+01 5.6254066045E+00 -6.2439801052E+00 + 5.6254066045E+00 -2.3487903480E+01 -2.2419480275E+01 + -6.2439801052E+00 -2.2419480275E+01 -4.2008922188E+01 :STRESS: - -2.0379366608E+02 -7.0381744797E+00 -7.8994201517E+00 - -7.0381744797E+00 -1.9932933592E+02 1.9341323779E+01 - -7.8994201517E+00 1.9341323779E+01 -2.1771776845E+02 + -2.0379366608E+02 -7.0381744800E+00 -7.8994201497E+00 + -7.0381744800E+00 -1.9932933592E+02 1.9341323779E+01 + -7.8994201497E+00 1.9341323779E+01 -2.1771776845E+02 :PRESIO: 3.3656078671E+01 :PRES: 2.0694692348E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 2.9900997837E-04 +:TENST: -1.5818477692E+01 4.0976547676E-03 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5868354974E+01 4.0976547676E-03 +:UENST: -1.5868146062E+01 4.0980524222E-03 +:TSENST: -2.0891211533E-04 3.7028601811E-06 +:AVGV: + 3.1461936028E-03 + 1.2913016827E-03 +:MAXV: + 3.8861724730E-03 + 1.9843808530E-03 :MIND: - 4.0604287507E+00 - 3.9778885392E+00 - 2.5044149374E+00 +Li - Li: 4.0604287508E+00 +F - F: 3.9778885392E+00 +Li - F: 2.5044149374E+00 :MDSTEP: 10 -:MDTM: 2.03 +:MDTM: 1.69 :TEL: 12000 :TIO: 12000 :TEN: -1.5806169536E+01 @@ -502,46 +620,59 @@ :KENIG: 5.7002608142E-02 :FEN: -1.5856046818E+01 :UEN: -1.5855828448E+01 -:TSEN: -2.1836966935E-04 +:TSEN: -2.1836966936E-04 :R: - 1.0268674941E-01 7.0533974371E-01 5.0616520368E-01 - 2.0063570445E-01 3.3908532543E+00 3.7410666349E+00 + 1.0268674943E-01 7.0533974371E-01 5.0616520369E-01 + 2.0063570446E-01 3.3908532543E+00 3.7410666350E+00 3.7173012660E+00 6.0587646856E+00 3.3655796317E+00 - 3.2888225967E+00 3.4883996383E+00 2.2663190558E-01 + 3.2888225967E+00 3.4883996383E+00 2.2663190559E-01 3.6612168085E+00 3.3395078505E+00 3.4007086214E+00 - 3.2845293304E+00 5.2824173809E-01 5.7110576279E-01 - 2.3263529453E-01 3.1058824616E+00 6.1373571994E+00 - 4.1499779667E-02 4.4399181616E-01 3.1576504254E+00 + 3.2845293304E+00 5.2824173810E-01 5.7110576278E-01 + 2.3263529452E-01 3.1058824616E+00 6.1373571994E+00 + 4.1499779660E-02 4.4399181616E-01 3.1576504254E+00 :V: - 3.0247682919E-04 2.8953128748E-03 2.2576157759E-03 - 1.7966049822E-03 -1.6522952476E-04 1.6731648221E-03 - 1.6555058622E-03 -1.2369389669E-03 -7.7899741681E-04 - -3.1220697668E-03 -3.4910140117E-04 -2.5100620128E-03 - -4.1841039583E-04 7.7996210438E-04 1.4039139023E-03 - -1.0879646697E-03 -6.4265878655E-05 -1.8369293513E-04 - 1.2744995171E-03 -5.5582183161E-04 -1.3916020459E-03 - 7.8734640634E-07 -5.7784649093E-04 -6.3069502714E-05 + 3.0247682937E-04 2.8953128748E-03 2.2576157760E-03 + 1.7966049822E-03 -1.6522952476E-04 1.6731648222E-03 + 1.6555058624E-03 -1.2369389668E-03 -7.7899741661E-04 + -3.1220697667E-03 -3.4910140114E-04 -2.5100620128E-03 + -4.1841039593E-04 7.7996210431E-04 1.4039139023E-03 + -1.0879646696E-03 -6.4265878644E-05 -1.8369293523E-04 + 1.2744995170E-03 -5.5582183164E-04 -1.3916020459E-03 + 7.8734635559E-07 -5.7784649089E-04 -6.3069502751E-05 :F: - 2.7259278339E-02 -2.1683070117E-01 -8.3889806222E-02 - 9.6689543540E-02 3.3859141148E-02 -2.5517877346E-01 - -1.8410015571E-01 9.9290374163E-02 5.2335253794E-02 - 7.1365090260E-03 6.6007028707E-03 3.1000569570E-02 - -1.3643993116E-01 -4.5490354580E-02 -1.4269465645E-02 - -3.7104164182E-02 -6.0597331952E-02 -7.5824843639E-02 - 2.7090361087E-02 2.3423818151E-01 2.2292594260E-01 - 1.9946855906E-01 -5.1070011992E-02 1.2290112301E-01 + 2.7259278335E-02 -2.1683070117E-01 -8.3889806227E-02 + 9.6689543530E-02 3.3859141148E-02 -2.5517877348E-01 + -1.8410015572E-01 9.9290374156E-02 5.2335253786E-02 + 7.1365090222E-03 6.6007028681E-03 3.1000569569E-02 + -1.3643993115E-01 -4.5490354574E-02 -1.4269465639E-02 + -3.7104164175E-02 -6.0597331948E-02 -7.5824843630E-02 + 2.7090361086E-02 2.3423818151E-01 2.2292594260E-01 + 1.9946855907E-01 -5.1070011987E-02 1.2290112302E-01 :STRIO: - -3.8375615565E+01 4.8361091111E+00 -6.9161265288E+00 - 4.8361091111E+00 -2.1607927899E+01 -2.1364987811E+01 - -6.9161265288E+00 -2.1364987811E+01 -4.0984692548E+01 + -3.8375615565E+01 4.8361091107E+00 -6.9161265301E+00 + 4.8361091107E+00 -2.1607927899E+01 -2.1364987810E+01 + -6.9161265301E+00 -2.1364987810E+01 -4.0984692549E+01 :STRESS: - -2.0196882709E+02 -9.7270275231E+00 -7.2581948987E+00 - -9.7270275231E+00 -2.0803446599E+02 2.5793087192E+01 - -7.2581948987E+00 2.5793087192E+01 -2.3040365231E+02 + -2.0196882709E+02 -9.7270275234E+00 -7.2581948964E+00 + -9.7270275234E+00 -2.0803446599E+02 2.5793087192E+01 + -7.2581948964E+00 2.5793087192E+01 -2.3040365232E+02 :PRESIO: 3.3656078671E+01 :PRES: 2.1346898180E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 2.9900997837E-04 +:TENST: -1.5817246876E+01 5.3615167455E-03 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5867124159E+01 5.3615167402E-03 +:UENST: -1.5866914301E+01 5.3637445822E-03 +:TSENST: -2.0985787073E-04 4.5155437884E-06 +:AVGV: + 3.0935430245E-03 + 1.3283341948E-03 +:MAXV: + 4.0211444545E-03 + 1.9671916992E-03 :MIND: - 4.0796278352E+00 - 4.0001058801E+00 - 2.4133878254E+00 +Li - Li: 4.0796278352E+00 +F - F: 4.0001058801E+00 +Li - F: 2.4133878253E+00 diff --git a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout index 7bc513db..969c27da 100644 --- a/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout +++ b/tests/LiF_NVKG/high_accuracy/LiF_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:18:24 2023 * +* Start time: Tue Sep 5 13:52:47 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -52,6 +52,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -72,6 +73,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.149387847111990 0.000000000000000 0.000000000000000 0.000000000000000 6.149387847111990 Volume: 2.3253892246E+02 (Bohr^3) +Density: 4.4619460220E-01 (amu/Bohr^3), 5.0000000735E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -103,21 +105,21 @@ Pseudopotential : ../psps/09_F_7_1.5_1.5_pbe_n_v1.0.psp8 Atomic mass : 18.998403 Pseudocharge radii of atom type 2 : 6.65 6.65 6.65 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 432.76 MB -Estimated memory per processor : 4.51 MB +Estimated total memory usage : 511.28 MB +Estimated memory per processor : 5.33 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5873256935E+01 4.543E-02 0.893 -2 -1.5871940168E+01 2.105E-02 0.248 -3 -1.5871594719E+01 5.203E-03 0.256 -4 -1.5871563655E+01 1.124E-03 0.256 -5 -1.5871563321E+01 1.840E-04 0.248 -6 -1.5871563305E+01 6.605E-05 0.268 -7 -1.5871563316E+01 9.182E-06 0.240 -8 -1.5871563294E+01 1.241E-06 0.242 -9 -1.5871563306E+01 5.164E-07 0.237 +1 -1.5873256935E+01 4.543E-02 1.093 +2 -1.5871940168E+01 2.105E-02 0.246 +3 -1.5871594719E+01 5.203E-03 0.229 +4 -1.5871563655E+01 1.124E-03 1.010 +5 -1.5871563321E+01 1.840E-04 1.236 +6 -1.5871563305E+01 6.605E-05 0.232 +7 -1.5871563316E+01 9.182E-06 0.195 +8 -1.5871563294E+01 1.241E-06 0.192 +9 -1.5871563306E+01 5.164E-07 0.187 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -127,28 +129,28 @@ Total free energy : -1.2697250645E+02 (Ha) Band structure energy : -1.0984016490E+01 (Ha) Exchange correlation energy : -2.9784859521E+01 (Ha) Self and correction energy : -2.6507717994E+02 (Ha) --Entropy*kb*T : -1.7290182677E-03 (Ha) +-Entropy*kb*T : -1.7290182676E-03 (Ha) Fermi level : 5.4882410742E-01 (Ha) -RMS force : 1.4564434840E-01 (Ha/Bohr) -Maximum force : 2.4769181942E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +RMS force : 1.4564434839E-01 (Ha/Bohr) +Maximum force : 2.4769181940E-01 (Ha/Bohr) +Time for force calculation : 0.090 (sec) Pressure : 1.8508948025E+02 (GPa) Maximum stress : 2.2478327744E+02 (GPa) -Time for stress calculation : 0.167 (sec) -MD step time : 3.585 (sec) +Time for stress calculation : 0.146 (sec) +MD step time : 5.868 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879021424E+01 6.586E-02 0.269 -2 -1.5872087479E+01 1.028E-02 0.246 -3 -1.5872035656E+01 2.116E-03 0.241 -4 -1.5872032515E+01 9.838E-04 0.242 -5 -1.5872031647E+01 2.104E-04 0.264 -6 -1.5872031637E+01 1.528E-05 0.237 -7 -1.5872031653E+01 3.433E-06 0.244 -8 -1.5872031664E+01 1.657E-06 0.227 -9 -1.5872031650E+01 3.336E-07 0.242 +1 -1.5879021424E+01 6.586E-02 0.224 +2 -1.5872087479E+01 1.028E-02 0.259 +3 -1.5872035656E+01 2.116E-03 0.210 +4 -1.5872032515E+01 9.838E-04 0.205 +5 -1.5872031647E+01 2.104E-04 0.203 +6 -1.5872031637E+01 1.528E-05 0.197 +7 -1.5872031653E+01 3.433E-06 0.200 +8 -1.5872031664E+01 1.657E-06 0.185 +9 -1.5872031650E+01 3.336E-07 0.191 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -158,28 +160,28 @@ Total free energy : -1.2697625320E+02 (Ha) Band structure energy : -1.0992566849E+01 (Ha) Exchange correlation energy : -2.9784451840E+01 (Ha) Self and correction energy : -2.6507721364E+02 (Ha) --Entropy*kb*T : -1.6935643402E-03 (Ha) +-Entropy*kb*T : -1.6935643403E-03 (Ha) Fermi level : 5.4922198938E-01 (Ha) -RMS force : 1.4452477384E-01 (Ha/Bohr) -Maximum force : 2.3831721131E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.8464258980E+02 (GPa) -Maximum stress : 2.2272729391E+02 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 2.677 (sec) +RMS force : 1.4452477385E-01 (Ha/Bohr) +Maximum force : 2.3831721149E-01 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 1.8464258979E+02 (GPa) +Maximum stress : 2.2272729389E+02 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 2.182 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879016190E+01 6.590E-02 0.275 -2 -1.5872047480E+01 1.045E-02 0.261 -3 -1.5871993098E+01 2.316E-03 0.264 -4 -1.5871988947E+01 1.064E-03 0.257 -5 -1.5871987897E+01 2.012E-04 0.249 -6 -1.5871987896E+01 1.564E-05 0.238 -7 -1.5871987911E+01 4.062E-06 0.243 -8 -1.5871987938E+01 1.761E-06 0.240 -9 -1.5871987898E+01 3.272E-07 0.225 +1 -1.5879016190E+01 6.590E-02 0.227 +2 -1.5872047480E+01 1.045E-02 0.212 +3 -1.5871993098E+01 2.316E-03 0.211 +4 -1.5871988947E+01 1.064E-03 0.210 +5 -1.5871987897E+01 2.012E-04 0.200 +6 -1.5871987896E+01 1.564E-05 0.198 +7 -1.5871987911E+01 4.062E-06 0.187 +8 -1.5871987938E+01 1.761E-06 0.193 +9 -1.5871987898E+01 3.272E-07 0.191 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -190,25 +192,25 @@ Band structure energy : -1.1002670489E+01 (Ha) Exchange correlation energy : -2.9786192056E+01 (Ha) Self and correction energy : -2.6507725026E+02 (Ha) -Entropy*kb*T : -1.6664225918E-03 (Ha) -Fermi level : 5.4938055157E-01 (Ha) -RMS force : 1.4512397702E-01 (Ha/Bohr) -Maximum force : 2.2788875918E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Fermi level : 5.4938055156E-01 (Ha) +RMS force : 1.4512397701E-01 (Ha/Bohr) +Maximum force : 2.2788875914E-01 (Ha/Bohr) +Time for force calculation : 0.088 (sec) Pressure : 1.8507061973E+02 (GPa) Maximum stress : 2.2030486884E+02 (GPa) -Time for stress calculation : 0.193 (sec) -MD step time : 2.624 (sec) +Time for stress calculation : 0.144 (sec) +MD step time : 2.130 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5870604948E+01 2.683E-03 0.253 -2 -1.5871401623E+01 5.169E-04 0.261 -3 -1.5871402071E+01 3.196E-04 0.240 -4 -1.5871401953E+01 2.685E-05 0.241 -5 -1.5871401957E+01 8.247E-06 0.242 -6 -1.5871401943E+01 2.688E-06 0.247 -7 -1.5871401948E+01 7.639E-07 0.233 +1 -1.5870604948E+01 2.683E-03 0.210 +2 -1.5871401623E+01 5.169E-04 0.192 +3 -1.5871402071E+01 3.196E-04 0.196 +4 -1.5871401953E+01 2.685E-05 0.211 +5 -1.5871401957E+01 8.247E-06 0.189 +6 -1.5871401943E+01 2.688E-06 0.186 +7 -1.5871401948E+01 7.639E-07 0.187 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -218,26 +220,26 @@ Total free energy : -1.2697121558E+02 (Ha) Band structure energy : -1.1014230927E+01 (Ha) Exchange correlation energy : -2.9790118641E+01 (Ha) Self and correction energy : -2.6507727757E+02 (Ha) --Entropy*kb*T : -1.6481344067E-03 (Ha) -Fermi level : 5.4928035490E-01 (Ha) +-Entropy*kb*T : -1.6481344068E-03 (Ha) +Fermi level : 5.4928035489E-01 (Ha) RMS force : 1.4751641573E-01 (Ha/Bohr) -Maximum force : 2.1642849703E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Maximum force : 2.1642849702E-01 (Ha/Bohr) +Time for force calculation : 0.089 (sec) Pressure : 1.8641020810E+02 (GPa) Maximum stress : 2.1760060872E+02 (GPa) -Time for stress calculation : 0.168 (sec) -MD step time : 2.060 (sec) +Time for stress calculation : 0.151 (sec) +MD step time : 1.678 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5869440268E+01 2.703E-03 0.250 -2 -1.5870250101E+01 5.583E-04 0.234 -3 -1.5870250517E+01 3.406E-04 0.239 -4 -1.5870250388E+01 2.847E-05 0.242 -5 -1.5870250390E+01 8.756E-06 0.244 -6 -1.5870250396E+01 3.451E-06 0.260 -7 -1.5870250396E+01 6.054E-07 0.234 +1 -1.5869440268E+01 2.703E-03 0.213 +2 -1.5870250101E+01 5.583E-04 0.199 +3 -1.5870250517E+01 3.406E-04 0.245 +4 -1.5870250388E+01 2.847E-05 0.196 +5 -1.5870250390E+01 8.756E-06 0.193 +6 -1.5870250396E+01 3.451E-06 0.187 +7 -1.5870250396E+01 6.054E-07 0.183 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -250,23 +252,23 @@ Self and correction energy : -2.6507729126E+02 (Ha) -Entropy*kb*T : -1.6391252058E-03 (Ha) Fermi level : 5.4890989110E-01 (Ha) RMS force : 1.5156033065E-01 (Ha/Bohr) -Maximum force : 2.0407168542E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Maximum force : 2.0407168541E-01 (Ha/Bohr) +Time for force calculation : 0.088 (sec) Pressure : 1.8868512378E+02 (GPa) Maximum stress : 2.1471339261E+02 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 2.042 (sec) +Time for stress calculation : 0.172 (sec) +MD step time : 1.741 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5867697874E+01 2.691E-03 0.253 -2 -1.5868518876E+01 5.465E-04 0.239 -3 -1.5868519307E+01 3.318E-04 0.241 -4 -1.5868519186E+01 2.799E-05 0.240 -5 -1.5868519186E+01 8.209E-06 0.227 -6 -1.5868519183E+01 2.974E-06 0.223 -7 -1.5868519183E+01 6.985E-07 0.228 +1 -1.5867697874E+01 2.691E-03 0.212 +2 -1.5868518876E+01 5.465E-04 0.195 +3 -1.5868519307E+01 3.318E-04 0.203 +4 -1.5868519186E+01 2.799E-05 0.196 +5 -1.5868519186E+01 8.209E-06 0.187 +6 -1.5868519183E+01 2.974E-06 0.184 +7 -1.5868519183E+01 6.985E-07 0.186 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -279,23 +281,23 @@ Self and correction energy : -2.6507728058E+02 (Ha) -Entropy*kb*T : -1.6397602964E-03 (Ha) Fermi level : 5.4826474523E-01 (Ha) RMS force : 1.5709466082E-01 (Ha/Bohr) -Maximum force : 2.0410345352E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) +Maximum force : 2.0410345353E-01 (Ha/Bohr) +Time for force calculation : 0.089 (sec) Pressure : 1.9190544626E+02 (GPa) Maximum stress : 2.1175335014E+02 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 1.991 (sec) +Time for stress calculation : 0.145 (sec) +MD step time : 1.664 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5865362031E+01 2.708E-03 0.246 -2 -1.5866203099E+01 5.237E-04 0.231 -3 -1.5866203565E+01 3.223E-04 0.236 -4 -1.5866203454E+01 2.826E-05 0.235 -5 -1.5866203450E+01 8.271E-06 0.226 -6 -1.5866203447E+01 2.913E-06 0.240 -7 -1.5866203445E+01 7.638E-07 0.224 +1 -1.5865362031E+01 2.708E-03 0.219 +2 -1.5866203099E+01 5.237E-04 0.195 +3 -1.5866203565E+01 3.223E-04 0.199 +4 -1.5866203454E+01 2.826E-05 0.201 +5 -1.5866203450E+01 8.271E-06 0.197 +6 -1.5866203447E+01 2.913E-06 0.188 +7 -1.5866203445E+01 7.638E-07 0.183 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -307,24 +309,24 @@ Exchange correlation energy : -2.9814823268E+01 (Ha) Self and correction energy : -2.6507723457E+02 (Ha) -Entropy*kb*T : -1.6504436368E-03 (Ha) Fermi level : 5.4734603993E-01 (Ha) -RMS force : 1.6399312222E-01 (Ha/Bohr) -Maximum force : 2.3039799276E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +RMS force : 1.6399312223E-01 (Ha/Bohr) +Maximum force : 2.3039799277E-01 (Ha/Bohr) +Time for force calculation : 0.087 (sec) Pressure : 1.9606056145E+02 (GPa) Maximum stress : 2.0885309612E+02 (GPa) -Time for stress calculation : 0.165 (sec) -MD step time : 1.979 (sec) +Time for stress calculation : 0.144 (sec) +MD step time : 1.680 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5862464711E+01 2.729E-03 0.254 -2 -1.5863323206E+01 6.064E-04 0.247 -3 -1.5863323585E+01 3.617E-04 0.239 -4 -1.5863323445E+01 2.883E-05 0.232 -5 -1.5863323443E+01 8.424E-06 0.231 -6 -1.5863323450E+01 3.452E-06 0.233 -7 -1.5863323438E+01 6.596E-07 0.219 +1 -1.5862464711E+01 2.729E-03 0.217 +2 -1.5863323206E+01 6.064E-04 0.207 +3 -1.5863323585E+01 3.617E-04 0.197 +4 -1.5863323445E+01 2.883E-05 0.198 +5 -1.5863323443E+01 8.424E-06 0.203 +6 -1.5863323450E+01 3.452E-06 0.192 +7 -1.5863323438E+01 6.596E-07 0.190 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -336,24 +338,24 @@ Exchange correlation energy : -2.9827073098E+01 (Ha) Self and correction energy : -2.6507715970E+02 (Ha) -Entropy*kb*T : -1.6715760378E-03 (Ha) Fermi level : 5.4615901007E-01 (Ha) -RMS force : 1.7223375568E-01 (Ha/Bohr) -Maximum force : 2.6039173397E-01 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 2.0109986973E+02 (GPa) +RMS force : 1.7223375567E-01 (Ha/Bohr) +Maximum force : 2.6039173395E-01 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.0109986974E+02 (GPa) Maximum stress : 2.0646331900E+02 (GPa) -Time for stress calculation : 0.168 (sec) -MD step time : 2.018 (sec) +Time for stress calculation : 0.143 (sec) +MD step time : 1.703 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5859031094E+01 2.719E-03 0.249 -2 -1.5859913144E+01 5.255E-04 0.234 -3 -1.5859913626E+01 3.236E-04 0.238 -4 -1.5859913520E+01 2.889E-05 0.235 -5 -1.5859913504E+01 8.191E-06 0.243 -6 -1.5859913497E+01 2.475E-06 0.246 -7 -1.5859913504E+01 8.939E-07 0.225 +1 -1.5859031094E+01 2.719E-03 0.208 +2 -1.5859913144E+01 5.255E-04 0.196 +3 -1.5859913626E+01 3.236E-04 0.203 +4 -1.5859913520E+01 2.889E-05 0.193 +5 -1.5859913504E+01 8.191E-06 0.188 +6 -1.5859913497E+01 2.475E-06 0.190 +7 -1.5859913504E+01 8.939E-07 0.182 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -365,24 +367,24 @@ Exchange correlation energy : -2.9841044015E+01 (Ha) Self and correction energy : -2.6507705843E+02 (Ha) -Entropy*kb*T : -1.7036275204E-03 (Ha) Fermi level : 5.4471356792E-01 (Ha) -RMS force : 1.8265126609E-01 (Ha/Bohr) +RMS force : 1.8265126610E-01 (Ha/Bohr) Maximum force : 2.9234108208E-01 (Ha/Bohr) -Time for force calculation : 0.092 (sec) +Time for force calculation : 0.090 (sec) Pressure : 2.0694692348E+02 (GPa) Maximum stress : 2.1771776845E+02 (GPa) -Time for stress calculation : 0.166 (sec) -MD step time : 2.013 (sec) +Time for stress calculation : 0.144 (sec) +MD step time : 1.660 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5855148190E+01 2.732E-03 0.248 -2 -1.5856046502E+01 5.677E-04 0.233 -3 -1.5856046950E+01 3.457E-04 0.243 -4 -1.5856046830E+01 2.881E-05 0.230 -5 -1.5856046823E+01 7.811E-06 0.252 -6 -1.5856046811E+01 2.404E-06 0.259 -7 -1.5856046818E+01 8.493E-07 0.220 +1 -1.5855148190E+01 2.732E-03 0.207 +2 -1.5856046502E+01 5.677E-04 0.202 +3 -1.5856046950E+01 3.457E-04 0.227 +4 -1.5856046830E+01 2.881E-05 0.191 +5 -1.5856046823E+01 7.811E-06 0.193 +6 -1.5856046811E+01 2.404E-06 0.185 +7 -1.5856046818E+01 8.493E-07 0.185 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -395,16 +397,16 @@ Self and correction energy : -2.6507694870E+02 (Ha) -Entropy*kb*T : -1.7469573548E-03 (Ha) Fermi level : 5.4302508547E-01 (Ha) RMS force : 1.9623735005E-01 (Ha/Bohr) -Maximum force : 3.2449559199E-01 (Ha/Bohr) -Time for force calculation : 0.091 (sec) +Maximum force : 3.2449559200E-01 (Ha/Bohr) +Time for force calculation : 0.088 (sec) Pressure : 2.1346898180E+02 (GPa) -Maximum stress : 2.3040365231E+02 (GPa) -Time for stress calculation : 0.166 (sec) -MD step time : 2.029 (sec) +Maximum stress : 2.3040365232E+02 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 1.688 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 23.196 sec +Total walltime : 22.191 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiF_NVKG/standard/LiF_NVKG.refaimd b/tests/LiF_NVKG/standard/LiF_NVKG.refaimd index aad210f2..1d3bc7c2 100644 --- a/tests/LiF_NVKG/standard/LiF_NVKG.refaimd +++ b/tests/LiF_NVKG/standard/LiF_NVKG.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 1.84 +:MDTM: 2.01 :TEL: 12000 :TIO: 12000 :TEN: -1.5821698749E+01 @@ -54,31 +55,44 @@ 6.9048676240E-04 -1.0402414889E-03 -1.6047847317E-03 -6.0678200329E-04 -1.9577640411E-04 -4.0238539742E-04 :F: - 6.0237484039E-02 1.2159725238E-02 7.8224219273E-03 - 1.6353537282E-01 1.7720852366E-02 -2.1868032781E-02 - -4.6291702704E-02 3.0894090162E-02 1.2651381376E-02 - -1.5641009176E-01 -8.3281038828E-04 -9.9647229295E-02 - -2.0324996037E-01 4.5422917593E-02 1.3402178539E-01 - -8.3727064337E-02 -6.7158321348E-02 -7.4437778967E-02 - 1.7297643833E-01 4.9379147608E-02 -6.6417722578E-03 - 9.2929523985E-02 -8.7585601231E-02 4.8099224609E-02 + 6.0237484039E-02 1.2159725239E-02 7.8224219263E-03 + 1.6353537282E-01 1.7720852365E-02 -2.1868032782E-02 + -4.6291702703E-02 3.0894090161E-02 1.2651381375E-02 + -1.5641009175E-01 -8.3281038862E-04 -9.9647229292E-02 + -2.0324996037E-01 4.5422917591E-02 1.3402178538E-01 + -8.3727064337E-02 -6.7158321345E-02 -7.4437778964E-02 + 1.7297643832E-01 4.9379147605E-02 -6.6417722573E-03 + 9.2929523982E-02 -8.7585601228E-02 4.8099224610E-02 :STRIO: -2.3736195882E+01 1.0778333782E+01 3.8979750390E+00 1.0778333782E+01 -3.2607800504E+01 -2.6376517774E+01 3.8979750390E+00 -2.6376517774E+01 -4.4624239626E+01 :STRESS: - -2.2479101276E+02 4.4793229597E+00 2.1052619415E-01 - 4.4793229597E+00 -1.5433386091E+02 -1.2226432461E+00 - 2.1052619415E-01 -1.2226432461E+00 -1.7614800623E+02 + -2.2479101276E+02 4.4793229597E+00 2.1052619447E-01 + 4.4793229597E+00 -1.5433386091E+02 -1.2226432459E+00 + 2.1052619447E-01 -1.2226432459E+00 -1.7614800622E+02 :PRESIO: 3.3656078671E+01 :PRES: 1.8509095996E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 0.0000000000E+00 +:TENST: -1.5821698749E+01 0.0000000000E+00 +:KENST: 4.9877282124E-02 0.0000000000E+00 +:FENST: -1.5871576031E+01 0.0000000000E+00 +:UENST: -1.5871359934E+01 0.0000000000E+00 +:TSENST: -2.1609689485E-04 0.0000000000E+00 +:AVGV: + 3.2744173485E-03 + 1.1806894535E-03 +:MAXV: + 4.3026213346E-03 + 2.0332752788E-03 :MIND: - 4.5140093926E+00 - 3.8052092116E+00 - 2.6937627560E+00 +Li - Li: 4.5140093926E+00 +F - F: 3.8052092116E+00 +Li - F: 2.6937627560E+00 :MDSTEP: 2 -:MDTM: 1.13 +:MDTM: 0.97 :TEL: 12000 :TIO: 12000 :TEN: -1.5822163584E+01 @@ -86,7 +100,7 @@ :KENIG: 5.7002608142E-02 :FEN: -1.5872040866E+01 :UEN: -1.5871829194E+01 -:TSEN: -2.1167181401E-04 +:TSEN: -2.1167181400E-04 :R: 9.5442013614E-02 2.6778644216E-01 1.9685181543E-01 7.3133721254E-02 3.4280463125E+00 3.4315073109E+00 @@ -98,39 +112,52 @@ 8.2178365038E-02 4.9716555470E-01 3.1891496927E+00 :V: -2.3569001877E-04 3.5272916217E-03 2.4130026800E-03 - 1.0592538654E-04 -3.8352379334E-04 2.7346017332E-03 + 1.0592538655E-04 -3.8352379334E-04 2.7346017332E-03 2.6421488635E-03 -1.7434241505E-03 -1.0460047987E-03 -2.0132227870E-03 -3.1055432237E-04 -1.8445648068E-03 3.0266658797E-04 6.5969424183E-04 1.0142810040E-03 - -6.9357373039E-04 1.8588454184E-04 1.3190871504E-04 + -6.9357373039E-04 1.8588454183E-04 1.3190871504E-04 7.6521827074E-04 -1.0075085950E-03 -1.5951752056E-03 - -5.5667801382E-04 -2.3622091303E-04 -3.7561427583E-04 + -5.5667801382E-04 -2.3622091303E-04 -3.7561427584E-04 :F: - 6.0502527395E-02 -9.2201667760E-03 -4.9067975809E-03 - 1.6609949188E-01 1.8947773548E-02 -3.9593686954E-02 - -6.2223157433E-02 3.9331521246E-02 1.8898118795E-02 - -1.3707997744E-01 -1.0261304730E-03 -8.5268900613E-02 - -2.0480315480E-01 3.8171215764E-02 1.1567766511E-01 - -8.1936017607E-02 -6.7914736054E-02 -7.6765628738E-02 - 1.5403150871E-01 6.7618790821E-02 1.5611531995E-02 - 1.0540877930E-01 -8.5908268077E-02 5.6347697983E-02 + 6.0502527403E-02 -9.2201667757E-03 -4.9067975758E-03 + 1.6609949188E-01 1.8947773550E-02 -3.9593686957E-02 + -6.2223157427E-02 3.9331521244E-02 1.8898118793E-02 + -1.3707997744E-01 -1.0261304722E-03 -8.5268900609E-02 + -2.0480315481E-01 3.8171215767E-02 1.1567766510E-01 + -8.1936017602E-02 -6.7914736067E-02 -7.6765628725E-02 + 1.5403150870E-01 6.7618790832E-02 1.5611532018E-02 + 1.0540877929E-01 -8.5908268078E-02 5.6347697957E-02 :STRIO: -2.4203155946E+01 1.0260989059E+01 2.4142962043E+00 1.0260989059E+01 -3.1923243884E+01 -2.6252678021E+01 2.4142962043E+00 -2.6252678021E+01 -4.4841836182E+01 :STRESS: - -2.2273838031E+02 4.0226535007E+00 -1.6921329765E+00 - 4.0226535007E+00 -1.5586571490E+02 -1.5395936142E+00 - -1.6921329765E+00 -1.5395936142E+00 -1.7533949307E+02 + -2.2273838030E+02 4.0226535008E+00 -1.6921329765E+00 + 4.0226535008E+00 -1.5586571489E+02 -1.5395936141E+00 + -1.6921329765E+00 -1.5395936141E+00 -1.7533949307E+02 :PRESIO: 3.3656078671E+01 :PRES: 1.8464786276E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 0.0000000000E+00 +:TENST: -1.5821931166E+01 2.3241757993E-04 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5871808448E+01 2.3241745764E-04 +:UENST: -1.5871594564E+01 2.3463010884E-04 +:TSENST: -2.1388435443E-04 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:PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 1.7263349150E-04 +:TENST: -1.5819532642E+01 2.9819182252E-03 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5869409924E+01 2.9819182109E-03 +:UENST: -1.5869201521E+01 2.9809226190E-03 +:TSENST: -2.0840246734E-04 3.6102279384E-06 +:AVGV: + 3.1886970547E-03 + 1.2608361187E-03 +:MAXV: + 3.9196721511E-03 + 1.9989919287E-03 :MIND: - 4.0450629250E+00 - 3.9508933232E+00 - 2.5550565107E+00 +Li - Li: 4.0450629250E+00 +F - F: 3.9508933232E+00 +Li - F: 2.5550565107E+00 :MDSTEP: 9 -:MDTM: 0.92 +:MDTM: 0.79 :TEL: 12000 :TIO: 12000 :TEN: -1.5810037257E+01 @@ -452,49 +557,62 @@ :UEN: -1.5859701589E+01 :TSEN: -2.1294949465E-04 :R: - 9.8066300357E-02 6.5612883948E-01 4.6869742936E-01 + 9.8066300357E-02 6.5612883948E-01 4.6869742935E-01 1.7262076155E-01 3.3938642153E+00 3.7112479250E+00 3.6885157407E+00 6.0798737514E+00 3.3787481021E+00 3.3394429628E+00 3.4941534001E+00 2.6761712552E-01 3.6674670039E+00 3.3267008608E+00 3.3779205072E+00 - 3.3019967398E+00 5.2905147482E-01 5.7378372895E-01 - 2.1209939253E-01 3.1157966560E+00 1.1377787714E-02 - 4.2264020421E-02 4.5313962216E-01 3.1591501582E+00 + 3.3019967398E+00 5.2905147482E-01 5.7378372896E-01 + 2.1209939253E-01 3.1157966560E+00 1.1377787712E-02 + 4.2264020419E-02 4.5313962216E-01 3.1591501582E+00 :V: - 2.5106080749E-04 3.0462106532E-03 2.2761464217E-03 - 1.5955393691E-03 -2.0043484189E-04 1.9140620447E-03 - 1.8203016855E-03 -1.3126508763E-03 -8.1545347798E-04 - -3.0016706513E-03 -3.4280102327E-04 -2.4443949470E-03 - -3.3521752781E-04 7.6859603838E-04 1.3537278630E-03 - -1.0274324223E-03 -3.2850319084E-05 -1.4069980586E-04 - 1.2100996838E-03 -6.3963557588E-04 -1.4366776740E-03 - -9.0489626851E-05 -5.3099081581E-04 -1.1625416592E-04 + 2.5106080748E-04 3.0462106532E-03 2.2761464217E-03 + 1.5955393691E-03 -2.0043484180E-04 1.9140620448E-03 + 1.8203016854E-03 -1.3126508763E-03 -8.1545347804E-04 + -3.0016706513E-03 -3.4280102331E-04 -2.4443949470E-03 + -3.3521752776E-04 7.6859603841E-04 1.3537278630E-03 + -1.0274324223E-03 -3.2850319051E-05 -1.4069980575E-04 + 1.2100996838E-03 -6.3963557594E-04 -1.4366776741E-03 + -9.0489626880E-05 -5.3099081584E-04 -1.1625416597E-04 :F: - 3.4812988504E-02 -1.9022119406E-01 -7.8828045208E-02 - 1.1111504744E-01 3.0514220221E-02 -2.1989703653E-01 - -1.7120313659E-01 9.2053781178E-02 5.0582201364E-02 - -1.0088885726E-02 4.7936273541E-03 1.5465984654E-02 - -1.5023142221E-01 -3.2622872156E-02 9.2838684347E-04 - -4.5116825870E-02 -6.2571726010E-02 -7.7872716237E-02 - 4.0848231811E-02 2.1371514183E-01 1.9523419577E-01 - 1.8986400264E-01 -5.5660978365E-02 1.1438702934E-01 + 3.4812988504E-02 -1.9022119406E-01 -7.8828045207E-02 + 1.1111504744E-01 3.0514220219E-02 -2.1989703653E-01 + -1.7120313659E-01 9.2053781178E-02 5.0582201368E-02 + -1.0088885726E-02 4.7936273558E-03 1.5465984651E-02 + -1.5023142221E-01 -3.2622872155E-02 9.2838684514E-04 + -4.5116825871E-02 -6.2571726011E-02 -7.7872716240E-02 + 4.0848231812E-02 2.1371514184E-01 1.9523419577E-01 + 1.8986400264E-01 -5.5660978364E-02 1.1438702934E-01 :STRIO: - -3.5473884328E+01 5.6275042912E+00 -6.2466339849E+00 - 5.6275042912E+00 -2.3486696220E+01 -2.2416559723E+01 - -6.2466339849E+00 -2.2416559723E+01 -4.2007655465E+01 + -3.5473884327E+01 5.6275042908E+00 -6.2466339845E+00 + 5.6275042908E+00 -2.3486696220E+01 -2.2416559724E+01 + -6.2466339845E+00 -2.2416559724E+01 -4.2007655464E+01 :STRESS: - -2.0379310785E+02 -7.0377965774E+00 -7.8966306635E+00 - -7.0377965774E+00 -1.9933678322E+02 1.9333005282E+01 - -7.8966306635E+00 1.9333005282E+01 -2.1772556507E+02 + -2.0379310785E+02 -7.0377965773E+00 -7.8966306639E+00 + -7.0377965773E+00 -1.9933678323E+02 1.9333005283E+01 + -7.8966306639E+00 1.9333005283E+01 -2.1772556507E+02 :PRESIO: 3.3656078671E+01 :PRES: 2.0695181872E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 1.7263349150E-04 +:TENST: -1.5818477599E+01 4.0998508048E-03 +:KENST: 4.9877282124E-02 0.0000000000E+00 +:FENST: -1.5868354881E+01 4.0998507874E-03 +:UENST: -1.5868145973E+01 4.1002475809E-03 +:TSENST: -2.0890769260E-04 3.6915541812E-06 +:AVGV: + 3.1462109086E-03 + 1.2913233347E-03 +:MAXV: + 3.8862071351E-03 + 1.9843179317E-03 :MIND: - 4.0604110004E+00 - 3.9778880919E+00 - 2.5044182096E+00 +Li - Li: 4.0604110004E+00 +F - F: 3.9778880919E+00 +Li - F: 2.5044182096E+00 :MDSTEP: 10 -:MDTM: 0.92 +:MDTM: 0.79 :TEL: 12000 :TIO: 12000 :TEN: -1.5806172936E+01 @@ -504,44 +622,57 @@ :UEN: -1.5855831857E+01 :TSEN: -2.1836128745E-04 :R: - 1.0267182936E-01 7.0533073923E-01 5.0615152727E-01 + 1.0267182935E-01 7.0533073923E-01 5.0615152726E-01 2.0068918715E-01 3.3908230345E+00 3.7410693012E+00 - 3.7172897354E+00 6.0587819724E+00 3.3655733349E+00 - 3.2888070547E+00 3.4884354266E+00 2.2664020950E-01 + 3.7172897354E+00 6.0587819724E+00 3.3655733348E+00 + 3.2888070547E+00 3.4884354266E+00 2.2664020951E-01 3.6612260616E+00 3.3395083962E+00 3.4007109645E+00 - 3.2845226841E+00 5.2824930037E-01 5.7110522461E-01 + 3.2845226841E+00 5.2824930037E-01 5.7110522462E-01 2.3263121174E-01 3.1058811365E+00 6.1373602163E+00 - 4.1497057821E-02 4.4397997293E-01 3.1576488927E+00 + 4.1497057818E-02 4.4397997292E-01 3.1576488927E+00 :V: - 3.0244076119E-04 2.8952144058E-03 2.2574807624E-03 - 1.7971000850E-03 -1.6541565473E-04 1.6730501358E-03 - 1.6553491476E-03 -1.2369762102E-03 -7.7902127345E-04 - -3.1222057589E-03 -3.4875223542E-04 -2.5099549682E-03 - -4.1831301164E-04 7.7993337728E-04 1.4039510580E-03 - -1.0880293622E-03 -6.4147415267E-05 -1.8369667124E-04 - 1.2744405136E-03 -5.5581268850E-04 -1.3915860101E-03 - 7.5289083328E-07 -5.7795535287E-04 -6.3058123649E-05 + 3.0244076118E-04 2.8952144058E-03 2.2574807624E-03 + 1.7971000850E-03 -1.6541565464E-04 1.6730501358E-03 + 1.6553491476E-03 -1.2369762102E-03 -7.7902127351E-04 + -3.1222057589E-03 -3.4875223547E-04 -2.5099549681E-03 + -4.1831301159E-04 7.7993337731E-04 1.4039510580E-03 + -1.0880293622E-03 -6.4147415233E-05 -1.8369667113E-04 + 1.2744405136E-03 -5.5581268855E-04 -1.3915860101E-03 + 7.5289080271E-07 -5.7795535290E-04 -6.3058123702E-05 :F: - 2.7311850288E-02 -2.1681278724E-01 -8.3948703632E-02 - 9.6595615465E-02 3.3904063641E-02 -2.5520928332E-01 - -1.8406357732E-01 9.9211049779E-02 5.2344576510E-02 - 7.1588334288E-03 6.5898081226E-03 3.1051333083E-02 - -1.3643737790E-01 -4.5488720231E-02 -1.4235354563E-02 - -3.7096828028E-02 -6.0563747840E-02 -7.5817114373E-02 - 2.7083079756E-02 2.3421726507E-01 2.2290922963E-01 - 1.9944840431E-01 -5.1056931294E-02 1.2290531667E-01 + 2.7311850287E-02 -2.1681278725E-01 -8.3948703631E-02 + 9.6595615464E-02 3.3904063638E-02 -2.5520928332E-01 + -1.8406357731E-01 9.9211049780E-02 5.2344576513E-02 + 7.1588334292E-03 6.5898081244E-03 3.1051333081E-02 + -1.3643737790E-01 -4.5488720232E-02 -1.4235354557E-02 + -3.7096828031E-02 -6.0563747842E-02 -7.5817114381E-02 + 2.7083079757E-02 2.3421726507E-01 2.2290922963E-01 + 1.9944840431E-01 -5.1056931293E-02 1.2290531667E-01 :STRIO: - -3.8378558244E+01 4.8383273671E+00 -6.9181303286E+00 - 4.8383273671E+00 -2.1607114851E+01 -2.1361931358E+01 - -6.9181303286E+00 -2.1361931358E+01 -4.0982562917E+01 + -3.8378558243E+01 4.8383273668E+00 -6.9181303281E+00 + 4.8383273668E+00 -2.1607114852E+01 -2.1361931359E+01 + -6.9181303281E+00 -2.1361931359E+01 -4.0982562917E+01 :STRESS: - -2.0196157615E+02 -9.7261674868E+00 -7.2573718641E+00 - -9.7261674868E+00 -2.0802338906E+02 2.5789552161E+01 - -7.2573718641E+00 2.5789552161E+01 -2.3040833326E+02 + -2.0196157615E+02 -9.7261674865E+00 -7.2573718645E+00 + -9.7261674865E+00 -2.0802338906E+02 2.5789552163E+01 + -7.2573718645E+00 2.5789552163E+01 -2.3040833326E+02 :PRESIO: 3.3656078671E+01 :PRES: 2.1346443282E+02 :PRESIG: 3.8464089909E+01 +:TELST: 1.2000000000E+04 0.0000000000E+00 +:TIOST: 1.2000000000E+04 1.7263349150E-04 +:TENST: -1.5817247133E+01 5.3623059671E-03 +:KENST: 4.9877282124E-02 6.5854450798E-10 +:FENST: -1.5867124415E+01 5.3623059565E-03 +:UENST: -1.5866914562E+01 5.3645316509E-03 +:TSENST: -2.0985305208E-04 4.5064571516E-06 +:AVGV: + 3.0935563344E-03 + 1.3283605920E-03 +:MAXV: + 4.0211529273E-03 + 1.9671395453E-03 :MIND: - 4.0796053655E+00 - 4.0001162035E+00 - 2.4133839993E+00 +Li - Li: 4.0796053655E+00 +F - F: 4.0001162035E+00 +Li - F: 2.4133839993E+00 diff --git a/tests/LiF_NVKG/standard/LiF_NVKG.refout b/tests/LiF_NVKG/standard/LiF_NVKG.refout index 070f0e31..142097ab 100644 --- a/tests/LiF_NVKG/standard/LiF_NVKG.refout +++ b/tests/LiF_NVKG/standard/LiF_NVKG.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:22:45 2023 * +* Start time: Tue Sep 5 11:57:48 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 6.149387847111990 0.000000000000000 0.000000000000000 0.000000000000000 6.149387847111990 Volume: 2.3253892246E+02 (Bohr^3) +Density: 4.4619460220E-01 (amu/Bohr^3), 5.0000000735E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -102,20 +104,20 @@ Pseudopotential : ../psps/09_F_7_1.5_1.5_pbe_n_v1.0.psp8 Atomic mass : 18.998403 Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 125.15 MB -Estimated memory per processor : 2.61 MB +Estimated total memory usage : 147.91 MB +Estimated memory per processor : 3.08 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5874375762E+01 4.496E-02 0.357 -2 -1.5871872667E+01 1.906E-02 0.101 -3 -1.5871614649E+01 5.403E-03 0.099 -4 -1.5871576304E+01 9.979E-04 0.098 -5 -1.5871576074E+01 1.829E-04 0.096 -6 -1.5871576028E+01 5.117E-05 0.095 -7 -1.5871576042E+01 7.793E-06 0.094 -8 -1.5871576031E+01 8.211E-07 0.094 +1 -1.5874375762E+01 4.496E-02 0.314 +2 -1.5871872667E+01 1.906E-02 0.085 +3 -1.5871614649E+01 5.403E-03 0.754 +4 -1.5871576304E+01 9.979E-04 0.220 +5 -1.5871576074E+01 1.829E-04 0.083 +6 -1.5871576028E+01 5.117E-05 0.081 +7 -1.5871576042E+01 7.793E-06 0.080 +8 -1.5871576031E+01 8.211E-07 0.079 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -129,24 +131,24 @@ Self and correction energy : -2.6507649990E+02 (Ha) Fermi level : 5.4882019484E-01 (Ha) RMS force : 1.4564572338E-01 (Ha/Bohr) Maximum force : 2.4766030524E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.8509095996E+02 (GPa) Maximum stress : 2.2479101276E+02 (GPa) -Time for stress calculation : 0.137 (sec) -MD step time : 1.843 (sec) +Time for stress calculation : 0.119 (sec) +MD step time : 2.006 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879052688E+01 6.582E-02 0.106 -2 -1.5872095961E+01 1.013E-02 0.099 -3 -1.5872043984E+01 2.007E-03 0.098 -4 -1.5872041713E+01 9.667E-04 0.098 -5 -1.5872040865E+01 2.059E-04 0.097 -6 -1.5872040860E+01 1.493E-05 0.095 -7 -1.5872040869E+01 3.169E-06 0.093 -8 -1.5872040852E+01 1.582E-06 0.091 -9 -1.5872040866E+01 2.823E-07 0.091 +1 -1.5879052688E+01 6.582E-02 0.091 +2 -1.5872095961E+01 1.013E-02 0.085 +3 -1.5872043984E+01 2.007E-03 0.087 +4 -1.5872041713E+01 9.667E-04 0.084 +5 -1.5872040865E+01 2.059E-04 0.083 +6 -1.5872040860E+01 1.493E-05 0.080 +7 -1.5872040869E+01 3.169E-06 0.079 +8 -1.5872040852E+01 1.582E-06 0.078 +9 -1.5872040866E+01 2.823E-07 0.077 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -160,24 +162,24 @@ Self and correction energy : -2.6507657729E+02 (Ha) Fermi level : 5.4921803128E-01 (Ha) RMS force : 1.4453587957E-01 (Ha/Bohr) Maximum force : 2.3829120029E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.8464786276E+02 (GPa) -Maximum stress : 2.2273838031E+02 (GPa) -Time for stress calculation : 0.137 (sec) -MD step time : 1.384 (sec) +Maximum stress : 2.2273838030E+02 (GPa) +Time for stress calculation : 0.119 (sec) +MD step time : 0.974 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5879038915E+01 6.583E-02 0.105 -2 -1.5872045938E+01 1.025E-02 0.099 -3 -1.5871992132E+01 2.197E-03 0.099 -4 -1.5871989036E+01 1.053E-03 0.124 -5 -1.5871987995E+01 1.954E-04 0.100 -6 -1.5871987993E+01 1.530E-05 0.094 -7 -1.5871988002E+01 3.868E-06 0.093 -8 -1.5871988029E+01 1.618E-06 0.094 -9 -1.5871987988E+01 2.955E-07 0.094 +1 -1.5879038915E+01 6.583E-02 0.090 +2 -1.5872045938E+01 1.025E-02 0.113 +3 -1.5871992132E+01 2.197E-03 0.084 +4 -1.5871989036E+01 1.053E-03 0.083 +5 -1.5871987995E+01 1.954E-04 0.083 +6 -1.5871987993E+01 1.530E-05 0.081 +7 -1.5871988002E+01 3.868E-06 0.079 +8 -1.5871988029E+01 1.618E-06 0.079 +9 -1.5871987988E+01 2.955E-07 0.078 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -187,26 +189,26 @@ Total free energy : -1.2697590391E+02 (Ha) Band structure energy : -1.1002716100E+01 (Ha) Exchange correlation energy : -2.9786166057E+01 (Ha) Self and correction energy : -2.6507668959E+02 (Ha) --Entropy*kb*T : -1.6663797557E-03 (Ha) +-Entropy*kb*T : -1.6663797556E-03 (Ha) Fermi level : 5.4937863930E-01 (Ha) -RMS force : 1.4513708203E-01 (Ha/Bohr) -Maximum force : 2.2786718242E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) -Pressure : 1.8508002689E+02 (GPa) -Maximum stress : 2.2031471107E+02 (GPa) -Time for stress calculation : 0.136 (sec) -MD step time : 1.168 (sec) +RMS force : 1.4513708199E-01 (Ha/Bohr) +Maximum force : 2.2786718233E-01 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : 1.8508002693E+02 (GPa) +Maximum stress : 2.2031471111E+02 (GPa) +Time for stress calculation : 0.119 (sec) +MD step time : 1.001 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5871036175E+01 2.653E-03 0.097 -2 -1.5871400548E+01 2.892E-04 0.096 -3 -1.5871400793E+01 1.997E-04 0.095 -4 -1.5871400752E+01 8.973E-06 0.095 -5 -1.5871400744E+01 4.023E-06 0.093 -6 -1.5871400767E+01 1.442E-06 0.091 -7 -1.5871400752E+01 1.422E-07 0.090 +1 -1.5871036175E+01 2.653E-03 0.083 +2 -1.5871400548E+01 2.892E-04 0.083 +3 -1.5871400793E+01 1.997E-04 0.083 +4 -1.5871400752E+01 8.973E-06 0.081 +5 -1.5871400744E+01 4.023E-06 0.079 +6 -1.5871400767E+01 1.442E-06 0.078 +7 -1.5871400752E+01 1.422E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -223,19 +225,19 @@ Maximum force : 2.1641408164E-01 (Ha/Bohr) Time for force calculation : 0.073 (sec) Pressure : 1.8641564236E+02 (GPa) Maximum stress : 2.1760848035E+02 (GPa) -Time for stress calculation : 0.136 (sec) -MD step time : 0.917 (sec) +Time for stress calculation : 0.119 (sec) +MD step time : 0.793 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5869870690E+01 2.703E-03 0.097 -2 -1.5870246725E+01 2.827E-04 0.095 -3 -1.5870247005E+01 1.892E-04 0.096 -4 -1.5870246966E+01 8.550E-06 0.094 -5 -1.5870246975E+01 3.046E-06 0.092 -6 -1.5870246986E+01 1.503E-06 0.092 -7 -1.5870246968E+01 1.561E-07 0.091 +1 -1.5869870690E+01 2.703E-03 0.083 +2 -1.5870246725E+01 2.827E-04 0.081 +3 -1.5870247005E+01 1.892E-04 0.082 +4 -1.5870246966E+01 8.550E-06 0.082 +5 -1.5870246975E+01 3.046E-06 0.079 +6 -1.5870246986E+01 1.503E-06 0.078 +7 -1.5870246968E+01 1.561E-07 0.078 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -247,24 +249,24 @@ Exchange correlation energy : -2.9796238156E+01 (Ha) Self and correction energy : -2.6507684435E+02 (Ha) -Entropy*kb*T : -1.6391559015E-03 (Ha) Fermi level : 5.4891105848E-01 (Ha) -RMS force : 1.5156181856E-01 (Ha/Bohr) +RMS force : 1.5156181857E-01 (Ha/Bohr) Maximum force : 2.0406417244E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.072 (sec) Pressure : 1.8869307794E+02 (GPa) Maximum stress : 2.1472294599E+02 (GPa) -Time for stress calculation : 0.135 (sec) -MD step time : 0.912 (sec) +Time for stress calculation : 0.119 (sec) +MD step time : 0.791 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5868129204E+01 2.697E-03 0.097 -2 -1.5868508806E+01 2.747E-04 0.104 -3 -1.5868509072E+01 1.859E-04 0.098 -4 -1.5868509040E+01 1.137E-05 0.095 -5 -1.5868509022E+01 4.441E-06 0.093 -6 -1.5868509050E+01 1.873E-06 0.093 -7 -1.5868509022E+01 1.677E-07 0.091 +1 -1.5868129204E+01 2.697E-03 0.083 +2 -1.5868508806E+01 2.747E-04 0.082 +3 -1.5868509072E+01 1.859E-04 0.084 +4 -1.5868509040E+01 1.137E-05 0.081 +5 -1.5868509022E+01 4.441E-06 0.079 +6 -1.5868509050E+01 1.873E-06 0.079 +7 -1.5868509022E+01 1.677E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -278,22 +280,22 @@ Self and correction energy : -2.6507683916E+02 (Ha) Fermi level : 5.4826694630E-01 (Ha) RMS force : 1.5710988869E-01 (Ha/Bohr) Maximum force : 2.0410594271E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.9192216272E+02 (GPa) -Maximum stress : 2.1177204933E+02 (GPa) -Time for stress calculation : 0.136 (sec) -MD step time : 0.931 (sec) +Time for force calculation : 0.074 (sec) +Pressure : 1.9192216273E+02 (GPa) +Maximum stress : 2.1177204934E+02 (GPa) +Time for stress calculation : 0.119 (sec) +MD step time : 0.798 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5865811857E+01 2.679E-03 0.097 -2 -1.5866196417E+01 2.752E-04 0.107 -3 -1.5866196689E+01 1.882E-04 0.102 -4 -1.5866196663E+01 1.035E-05 0.095 -5 -1.5866196646E+01 4.220E-06 0.093 -6 -1.5866196673E+01 1.840E-06 0.094 -7 -1.5866196649E+01 1.764E-07 0.091 +1 -1.5865811857E+01 2.679E-03 0.083 +2 -1.5866196417E+01 2.752E-04 0.081 +3 -1.5866196689E+01 1.882E-04 0.082 +4 -1.5866196663E+01 1.035E-05 0.081 +5 -1.5866196646E+01 4.220E-06 0.079 +6 -1.5866196673E+01 1.840E-06 0.078 +7 -1.5866196649E+01 1.764E-07 0.078 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -305,24 +307,24 @@ Exchange correlation energy : -2.9814837657E+01 (Ha) Self and correction energy : -2.6507679479E+02 (Ha) -Entropy*kb*T : -1.6504908824E-03 (Ha) Fermi level : 5.4734894312E-01 (Ha) -RMS force : 1.6399799052E-01 (Ha/Bohr) -Maximum force : 2.3039021289E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +RMS force : 1.6399799051E-01 (Ha/Bohr) +Maximum force : 2.3039021288E-01 (Ha/Bohr) +Time for force calculation : 0.072 (sec) Pressure : 1.9607284837E+02 (GPa) Maximum stress : 2.0887151159E+02 (GPa) -Time for stress calculation : 0.135 (sec) -MD step time : 1.059 (sec) +Time for stress calculation : 0.119 (sec) +MD step time : 0.790 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5862928379E+01 2.666E-03 0.097 -2 -1.5863320866E+01 2.671E-04 0.095 -3 -1.5863321157E+01 1.779E-04 0.094 -4 -1.5863321116E+01 9.209E-06 0.095 -5 -1.5863321117E+01 3.062E-06 0.093 -6 -1.5863321126E+01 1.497E-06 0.092 -7 -1.5863321114E+01 2.299E-07 0.090 +1 -1.5862928379E+01 2.666E-03 0.082 +2 -1.5863320866E+01 2.671E-04 0.082 +3 -1.5863321157E+01 1.779E-04 0.081 +4 -1.5863321116E+01 9.209E-06 0.081 +5 -1.5863321117E+01 3.062E-06 0.079 +6 -1.5863321126E+01 1.497E-06 0.078 +7 -1.5863321114E+01 2.299E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -336,22 +338,22 @@ Self and correction energy : -2.6507671574E+02 (Ha) Fermi level : 5.4616099204E-01 (Ha) RMS force : 1.7223833173E-01 (Ha/Bohr) Maximum force : 2.6039750484E-01 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.071 (sec) Pressure : 2.0111048543E+02 (GPa) Maximum stress : 2.0647388466E+02 (GPa) -Time for stress calculation : 0.135 (sec) -MD step time : 0.914 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 0.787 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5859510177E+01 2.693E-03 0.097 -2 -1.5859914326E+01 3.026E-04 0.096 -3 -1.5859914599E+01 2.050E-04 0.096 -4 -1.5859914555E+01 1.215E-05 0.096 -5 -1.5859914545E+01 4.320E-06 0.093 -6 -1.5859914574E+01 2.304E-06 0.093 -7 -1.5859914539E+01 2.676E-07 0.092 +1 -1.5859510177E+01 2.693E-03 0.082 +2 -1.5859914326E+01 3.026E-04 0.082 +3 -1.5859914599E+01 2.050E-04 0.081 +4 -1.5859914555E+01 1.215E-05 0.080 +5 -1.5859914545E+01 4.320E-06 0.079 +6 -1.5859914574E+01 2.304E-06 0.078 +7 -1.5859914539E+01 2.676E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -368,19 +370,19 @@ Maximum force : 2.9233393763E-01 (Ha/Bohr) Time for force calculation : 0.074 (sec) Pressure : 2.0695181872E+02 (GPa) Maximum stress : 2.1772556507E+02 (GPa) -Time for stress calculation : 0.138 (sec) -MD step time : 0.925 (sec) +Time for stress calculation : 0.119 (sec) +MD step time : 0.791 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.5855637779E+01 2.708E-03 0.098 -2 -1.5856049936E+01 2.477E-04 0.097 -3 -1.5856050251E+01 1.648E-04 0.095 -4 -1.5856050225E+01 9.013E-06 0.094 -5 -1.5856050209E+01 2.892E-06 0.092 -6 -1.5856050231E+01 1.384E-06 0.092 -7 -1.5856050218E+01 2.461E-07 0.091 +1 -1.5855637779E+01 2.708E-03 0.082 +2 -1.5856049936E+01 2.477E-04 0.082 +3 -1.5856050251E+01 1.648E-04 0.082 +4 -1.5856050225E+01 9.013E-06 0.080 +5 -1.5856050209E+01 2.892E-06 0.079 +6 -1.5856050231E+01 1.384E-06 0.078 +7 -1.5856050218E+01 2.461E-07 0.077 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -393,16 +395,16 @@ Self and correction energy : -2.6507646592E+02 (Ha) -Entropy*kb*T : -1.7468902996E-03 (Ha) Fermi level : 5.4302661084E-01 (Ha) RMS force : 1.9622715200E-01 (Ha/Bohr) -Maximum force : 3.2446840388E-01 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Maximum force : 3.2446840389E-01 (Ha/Bohr) +Time for force calculation : 0.072 (sec) Pressure : 2.1346443282E+02 (GPa) Maximum stress : 2.3040833326E+02 (GPa) -Time for stress calculation : 0.137 (sec) -MD step time : 0.918 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 0.788 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 11.054 sec +Total walltime : 9.570 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout index fb715f01..54c9791c 100644 --- a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout +++ b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:55:17 2023 * +* Start time: Tue Sep 5 13:40:38 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 4.935725560630818 8.548927443228957 0.000000000000000 0.000000000000000 0.000000000000000 26.704267028760835 Volume: 2.2535816238E+03 (Bohr^3) +Density: 3.9369881731E-01 (amu/Bohr^3), 4.4117389718E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,36 +84,39 @@ Total number of atoms : 30 Total number of electrons : 204 Atom type 1 (valence electrons) : Li 3 Pseudopotential : ../psps/03_Li_3_1.6_1.6_pbe_v1.0.psp8 +Atomic mass : 6.9675 Pseudocharge radii of atom type 1 : 5.68 5.68 5.74 (x, y, z dir) Number of atoms of type 1 : 6 Atom type 2 (valence electrons) : Nb 13 Pseudopotential : ../psps/41_Nb_13_1.5_1.7_pbe_n_v1.0.psp8 +Atomic mass : 92.90637 Pseudocharge radii of atom type 2 : 7.90 7.90 7.99 (x, y, z dir) Number of atoms of type 2 : 6 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 8.14 8.14 8.24 (x, y, z dir) Number of atoms of type 3 : 18 -Estimated total memory usage : 7.81 GB -Estimated memory per processor : 83.32 MB +Estimated total memory usage : 9.31 GB +Estimated memory per processor : 99.27 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3873198802E+01 1.419E-01 13.348 -2 -2.3828078758E+01 6.610E-02 3.375 -3 -2.3817915393E+01 3.902E-02 3.358 -4 -2.3817185776E+01 2.312E-02 3.367 -5 -2.3816289605E+01 8.752E-03 3.354 -6 -2.3816173779E+01 4.261E-03 3.374 -7 -2.3816142822E+01 9.094E-04 3.377 -8 -2.3816141546E+01 1.477E-04 3.376 -9 -2.3816141591E+01 9.208E-05 3.341 -10 -2.3816141584E+01 3.819E-05 3.343 -11 -2.3816141572E+01 7.761E-06 3.326 -12 -2.3816141576E+01 5.341E-06 3.335 -13 -2.3816141586E+01 1.480E-06 4.786 -14 -2.3816141582E+01 8.046E-07 3.326 +1 -2.3873198802E+01 1.419E-01 12.538 +2 -2.3828078758E+01 6.610E-02 3.207 +3 -2.3817915393E+01 3.902E-02 3.191 +4 -2.3817185776E+01 2.312E-02 3.202 +5 -2.3816289605E+01 8.752E-03 3.199 +6 -2.3816173779E+01 4.261E-03 3.210 +7 -2.3816142822E+01 9.094E-04 3.184 +8 -2.3816141546E+01 1.477E-04 3.187 +9 -2.3816141591E+01 9.208E-05 3.189 +10 -2.3816141584E+01 3.819E-05 3.164 +11 -2.3816141572E+01 7.761E-06 3.166 +12 -2.3816141576E+01 5.341E-06 3.177 +13 -2.3816141586E+01 1.480E-06 3.158 +14 -2.3816141582E+01 8.046E-07 3.157 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -121,18 +126,18 @@ Total free energy : -7.1448424746E+02 (Ha) Band structure energy : -8.5189387554E+01 (Ha) Exchange correlation energy : -1.6100950840E+02 (Ha) Self and correction energy : -1.0435345250E+03 (Ha) --Entropy*kb*T : -3.9777567918E-10 (Ha) -Fermi level : 1.5327991127E-01 (Ha) -RMS force : 7.3956239797E-03 (Ha/Bohr) +-Entropy*kb*T : -3.9775287616E-10 (Ha) +Fermi level : 1.5327996274E-01 (Ha) +RMS force : 7.3956239800E-03 (Ha/Bohr) Maximum force : 1.1251931136E-02 (Ha/Bohr) -Time for force calculation : 0.139 (sec) +Time for force calculation : 0.119 (sec) Pressure : -1.2823718453E+01 (GPa) Maximum stress : 1.3541620557E+01 (GPa) -Time for stress calculation : 0.290 (sec) +Time for stress calculation : 0.256 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 59.376 sec +Total walltime : 55.039 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refstatic b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refstatic index 95dc3dab..43d59320 100644 --- a/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refstatic +++ b/tests/LiNbO2_primitive_quick_scf/high_accuracy/LiNbO2_primitive_quick_scf.refstatic @@ -34,39 +34,39 @@ Fractional coordinates of O: 0.3696836667 0.9900513333 0.7700003333 0.0099486667 0.3796323333 0.7700003333 0.6203676667 0.6303163333 0.7700003333 -Total free energy (Ha): -7.144842474605922E+02 +Total free energy (Ha): -7.144842474605921E+02 Atomic forces (Ha/Bohr): - -2.0204458499E-05 7.9643862513E-06 -8.2380895464E-05 - 2.0277449668E-05 7.9765778215E-06 -8.6942922774E-05 - -2.0205951750E-05 7.9934893630E-06 -9.0251969763E-05 - 2.0268290020E-05 7.8719996652E-06 -1.0342484497E-04 - -2.0234689577E-05 7.8746113757E-06 -8.9871786927E-05 - 2.0258375747E-05 7.9667749863E-06 -9.5690360003E-05 - 4.4763338977E-04 -5.6941043884E-04 -3.8138579281E-03 - -4.4743269010E-04 -5.6884780679E-04 -3.8278380252E-03 - 4.4844072266E-04 -5.7045881492E-04 -3.7684894864E-03 - -4.4773626143E-04 -5.7016071606E-04 -3.6604051600E-03 - 4.4735097981E-04 -5.6948963011E-04 -3.6998323382E-03 - -4.4777009677E-04 -5.7006543666E-04 -3.7357789852E-03 - 1.5580434266E-03 1.1054822422E-02 1.2045191958E-03 - -1.0237103520E-02 -3.6454838790E-03 1.2856758261E-03 - 8.5206569308E-03 -6.8479174127E-03 7.9254025680E-04 - 1.0173152627E-02 -3.6564010976E-03 1.6099688267E-03 - -1.5174421343E-03 1.1004037704E-02 1.5293388488E-03 - -8.4987819186E-03 -6.7875230690E-03 1.1173362972E-03 - 1.5098374069E-03 1.1026380050E-02 1.2682419336E-03 - -1.0187486398E-02 -3.6726965106E-03 1.3490280189E-03 - 8.5201939723E-03 -6.7912359015E-03 8.5611134759E-04 - 1.0154518296E-02 -3.6725668453E-03 1.0849881016E-03 - -1.4936698002E-03 1.0998398059E-02 1.0046663918E-03 - -8.5047990824E-03 -6.7635791461E-03 5.9220884866E-04 - 1.4655858004E-03 1.0983904960E-02 1.7047370064E-03 - -1.0128352878E-02 -3.6897936968E-03 1.7855628528E-03 - 8.5066842916E-03 -6.7317010597E-03 1.2923976457E-03 - 1.0197637021E-02 -3.6569040802E-03 1.7171196565E-03 - -1.5278054039E-03 1.1026988004E-02 1.6362458532E-03 - -8.5115136972E-03 -6.8079434966E-03 1.2240777948E-03 + -2.0204458686E-05 7.9643863159E-06 -8.2380894964E-05 + 2.0277449609E-05 7.9765777230E-06 -8.6942922687E-05 + -2.0205951461E-05 7.9934894933E-06 -9.0251969734E-05 + 2.0268289939E-05 7.8719996130E-06 -1.0342484495E-04 + -2.0234689661E-05 7.8746113499E-06 -8.9871786042E-05 + 2.0258375880E-05 7.9667751431E-06 -9.5690359704E-05 + 4.4763338975E-04 -5.6941043893E-04 -3.8138579334E-03 + -4.4743269022E-04 -5.6884780663E-04 -3.8278380258E-03 + 4.4844072295E-04 -5.7045881500E-04 -3.7684894834E-03 + -4.4773626118E-04 -5.7016071629E-04 -3.6604051631E-03 + 4.4735097933E-04 -5.6948963015E-04 -3.6998323361E-03 + -4.4777009688E-04 -5.7006543658E-04 -3.7357789817E-03 + 1.5580434281E-03 1.1054822423E-02 1.2045191956E-03 + -1.0237103521E-02 -3.6454838782E-03 1.2856758260E-03 + 8.5206569308E-03 -6.8479174144E-03 7.9254025668E-04 + 1.0173152628E-02 -3.6564010967E-03 1.6099688271E-03 + -1.5174421354E-03 1.1004037704E-02 1.5293388493E-03 + -8.4987819182E-03 -6.7875230700E-03 1.1173362978E-03 + 1.5098374077E-03 1.1026380051E-02 1.2682419336E-03 + -1.0187486399E-02 -3.6726965101E-03 1.3490280188E-03 + 8.5201939722E-03 -6.7912359024E-03 8.5611134781E-04 + 1.0154518298E-02 -3.6725668446E-03 1.0849881015E-03 + -1.4936698016E-03 1.0998398060E-02 1.0046663918E-03 + -8.5047990826E-03 -6.7635791478E-03 5.9220884848E-04 + 1.4655858008E-03 1.0983904960E-02 1.7047370057E-03 + -1.0128352878E-02 -3.6897936964E-03 1.7855628520E-03 + 8.5066842914E-03 -6.7317010600E-03 1.2923976449E-03 + 1.0197637022E-02 -3.6569040799E-03 1.7171196565E-03 + -1.5278054045E-03 1.1026988005E-02 1.6362458532E-03 + -8.5115136971E-03 -6.8079434972E-03 1.2240777949E-03 Stress (GPa): - 1.3541620557E+01 -7.4085910211E-04 1.5214231321E-05 - -7.4085910211E-04 1.2348322797E+01 2.2711686694E-02 - 1.5214231321E-05 2.2711686694E-02 1.2581212007E+01 + 1.3541620557E+01 -7.4085911212E-04 1.5214231786E-05 + -7.4085911212E-04 1.2348322797E+01 2.2711686710E-02 + 1.5214231786E-05 2.2711686710E-02 1.2581212007E+01 diff --git a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout index fa59f739..8312ac13 100644 --- a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout +++ b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:21 2023 * +* Start time: Tue Sep 5 11:55:07 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 4.935725560630818 8.548927443228957 0.000000000000000 0.000000000000000 0.000000000000000 26.704267028760835 Volume: 2.2535816238E+03 (Bohr^3) +Density: 3.9369881731E-01 (amu/Bohr^3), 4.4117389718E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,36 +84,39 @@ Total number of atoms : 30 Total number of electrons : 204 Atom type 1 (valence electrons) : Li 3 Pseudopotential : ../psps/03_Li_3_1.6_1.6_pbe_v1.0.psp8 +Atomic mass : 6.9675 Pseudocharge radii of atom type 1 : 6.32 6.32 6.38 (x, y, z dir) Number of atoms of type 1 : 6 Atom type 2 (valence electrons) : Nb 13 Pseudopotential : ../psps/41_Nb_13_1.5_1.7_pbe_n_v1.0.psp8 +Atomic mass : 92.90637 Pseudocharge radii of atom type 2 : 8.69 8.69 8.77 (x, y, z dir) Number of atoms of type 2 : 6 Atom type 3 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 3 : 9.08 9.08 9.17 (x, y, z dir) Number of atoms of type 3 : 18 -Estimated total memory usage : 1.91 GB -Estimated memory per processor : 40.76 MB +Estimated total memory usage : 2.28 GB +Estimated memory per processor : 48.56 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.3869799419E+01 1.412E-01 3.991 -2 -2.3823507491E+01 6.586E-02 1.007 -3 -2.3813308569E+01 3.899E-02 1.018 -4 -2.3812346770E+01 2.144E-02 1.016 -5 -2.3811648009E+01 9.821E-03 1.008 -6 -2.3811478570E+01 3.632E-03 1.012 -7 -2.3811457015E+01 8.334E-04 1.014 -8 -2.3811456017E+01 1.819E-04 1.005 -9 -2.3811456021E+01 5.713E-05 1.023 -10 -2.3811456017E+01 5.719E-05 1.011 -11 -2.3811456003E+01 1.126E-05 1.007 -12 -2.3811456001E+01 6.781E-06 1.004 -13 -2.3811456002E+01 1.468E-06 1.026 -14 -2.3811456013E+01 5.722E-07 1.008 +1 -2.3869799419E+01 1.412E-01 3.526 +2 -2.3823507491E+01 6.586E-02 0.905 +3 -2.3813308569E+01 3.899E-02 0.901 +4 -2.3812346770E+01 2.144E-02 0.919 +5 -2.3811648009E+01 9.821E-03 0.896 +6 -2.3811478570E+01 3.632E-03 0.895 +7 -2.3811457015E+01 8.334E-04 0.893 +8 -2.3811456017E+01 1.819E-04 0.930 +9 -2.3811456021E+01 5.713E-05 0.890 +10 -2.3811456017E+01 5.719E-05 0.898 +11 -2.3811456003E+01 1.126E-05 0.894 +12 -2.3811456001E+01 6.781E-06 0.891 +13 -2.3811456002E+01 1.468E-06 0.890 +14 -2.3811456013E+01 5.722E-07 0.882 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -121,18 +126,18 @@ Total free energy : -7.1434368038E+02 (Ha) Band structure energy : -8.5210755096E+01 (Ha) Exchange correlation energy : -1.6096195438E+02 (Ha) Self and correction energy : -1.0436198294E+03 (Ha) --Entropy*kb*T : -6.7126358350E-11 (Ha) -Fermi level : 1.5483157415E-01 (Ha) -RMS force : 9.7933709896E-03 (Ha/Bohr) -Maximum force : 1.5192572445E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) +-Entropy*kb*T : -6.6532629097E-11 (Ha) +Fermi level : 1.5483917172E-01 (Ha) +RMS force : 9.7933709913E-03 (Ha/Bohr) +Maximum force : 1.5192572447E-02 (Ha/Bohr) +Time for force calculation : 0.079 (sec) Pressure : -3.6749419932E+01 (GPa) Maximum stress : 3.9766608035E+01 (GPa) -Time for stress calculation : 0.202 (sec) +Time for stress calculation : 0.173 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.162 sec +Total walltime : 15.650 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refstatic b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refstatic index 3727ed89..8a0bb39d 100644 --- a/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refstatic +++ b/tests/LiNbO2_primitive_quick_scf/standard/LiNbO2_primitive_quick_scf.refstatic @@ -34,39 +34,39 @@ Fractional coordinates of O: 0.3696836667 0.9900513333 0.7700003333 0.0099486667 0.3796323333 0.7700003333 0.6203676667 0.6303163333 0.7700003333 -Total free energy (Ha): -7.143436803801640E+02 +Total free energy (Ha): -7.143436803801769E+02 Atomic forces (Ha/Bohr): - -1.2325072661E-04 -1.9528403595E-04 -1.0084039989E-02 - 1.2935983973E-04 -2.0545999038E-05 4.9208950933E-03 - -1.2294752207E-04 1.7046512494E-04 1.5191118558E-02 - 1.2791581537E-04 -1.9850282501E-04 1.0668780081E-02 - -1.2205964897E-04 -1.7215795758E-05 -4.7619604752E-03 - 1.3163642780E-04 1.7246598337E-04 -1.5087121753E-02 - 1.5953852383E-03 -9.8717940767E-04 -2.7085901208E-03 - -1.6185305947E-03 -9.7289527566E-04 -3.2140432557E-03 - 1.6205150388E-03 -9.4275346714E-04 -3.8464985960E-03 - -1.5624245290E-03 -9.5539511095E-04 -3.3112434486E-03 - 1.5805970441E-03 -9.5888765258E-04 -3.7502567602E-03 - -1.5993077483E-03 -9.6195799084E-04 -4.0822364788E-03 - -2.0240917217E-03 1.2100911944E-02 4.9526139851E-03 - -9.5892834042E-03 -6.2351554341E-03 5.7677516291E-03 - 1.0602989335E-02 -3.8214073220E-03 4.7587239866E-03 - 9.6020451290E-03 2.8080189336E-03 -3.2475374175E-03 - -5.6225932385E-03 7.0027738533E-03 -4.0686304886E-03 - -2.9235932266E-03 -8.8755704640E-03 -4.2462377289E-03 - 2.6346770890E-03 7.9571307928E-03 5.3688632137E-03 - -9.0426448661E-03 -1.4248788872E-04 6.1910616807E-03 - 5.2954312003E-03 -6.9284789230E-03 5.1789763845E-03 - 9.9452467864E-03 -4.2540289658E-03 8.8497253294E-03 - -4.3393501460E-04 1.0404186930E-02 8.0654531454E-03 - -8.6428151198E-03 -6.2672679679E-03 7.8863606946E-03 - 4.6889783509E-04 1.0431645311E-02 -6.0043102861E-03 - -9.9988725831E-03 -4.2461281145E-03 -5.1739769932E-03 - 8.6496104432E-03 -6.3048736211E-03 -6.1674707741E-03 - 9.3556803668E-03 -4.4922236038E-03 -2.0840795645E-03 - 6.3074791316E-04 1.1103895353E-02 -2.8918889251E-03 - -8.9443855578E-03 -4.3732543601E-03 -3.0702007254E-03 + -1.2325072667E-04 -1.9528403575E-04 -1.0084039991E-02 + 1.2935983987E-04 -2.0545998846E-05 4.9208950895E-03 + -1.2294752198E-04 1.7046512531E-04 1.5191118560E-02 + 1.2791581530E-04 -1.9850282517E-04 1.0668780084E-02 + -1.2205964879E-04 -1.7215796148E-05 -4.7619604764E-03 + 1.3163642799E-04 1.7246598318E-04 -1.5087121753E-02 + 1.5953852375E-03 -9.8717940728E-04 -2.7085901177E-03 + -1.6185305940E-03 -9.7289527575E-04 -3.2140432771E-03 + 1.6205150392E-03 -9.4275346756E-04 -3.8464985955E-03 + -1.5624245301E-03 -9.5539511073E-04 -3.3112434256E-03 + 1.5805970438E-03 -9.5888765247E-04 -3.7502567668E-03 + -1.5993077489E-03 -9.6195799093E-04 -4.0822364839E-03 + -2.0240917219E-03 1.2100911943E-02 4.9526139817E-03 + -9.5892834030E-03 -6.2351554334E-03 5.7677516252E-03 + 1.0602989334E-02 -3.8214073215E-03 4.7587239833E-03 + 9.6020451297E-03 2.8080189337E-03 -3.2475374265E-03 + -5.6225932385E-03 7.0027738537E-03 -4.0686304973E-03 + -2.9235932266E-03 -8.8755704643E-03 -4.2462377378E-03 + 2.6346770892E-03 7.9571307927E-03 5.3688632208E-03 + -9.0426448656E-03 -1.4248788889E-04 6.1910616878E-03 + 5.2954312003E-03 -6.9284789229E-03 5.1789763920E-03 + 9.9452467866E-03 -4.2540289649E-03 8.8497253415E-03 + -4.3393501567E-04 1.0404186930E-02 8.0654531577E-03 + -8.6428151194E-03 -6.2672679688E-03 7.8863607070E-03 + 4.6889783620E-04 1.0431645310E-02 -6.0043102897E-03 + -9.9988725831E-03 -4.2461281134E-03 -5.1739769967E-03 + 8.6496104423E-03 -6.3048736220E-03 -6.1674707774E-03 + 9.3556803661E-03 -4.4922236033E-03 -2.0840795654E-03 + 6.3074791271E-04 1.1103895352E-02 -2.8918889261E-03 + -8.9443855568E-03 -4.3732543598E-03 -3.0702007264E-03 Stress (GPa): - 3.6056420362E+01 -6.4991784730E-03 -3.5753543508E-04 - -6.4991784730E-03 3.9766608035E+01 5.3201652557E-02 - -3.5753543508E-04 5.3201652557E-02 3.4425231400E+01 + 3.6056420362E+01 -6.4991784738E-03 -3.5753540862E-04 + -6.4991784738E-03 3.9766608035E+01 5.3201652568E-02 + -3.5753540862E-04 5.3201652568E-02 3.4425231400E+01 diff --git a/tests/MgO/high_accuracy_orientation1/MgO.refout b/tests/MgO/high_accuracy_orientation1/MgO.refout index a64a5073..d37426cc 100644 --- a/tests/MgO/high_accuracy_orientation1/MgO.refout +++ b/tests/MgO/high_accuracy_orientation1/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:10:11 2023 * +* Start time: Tue Sep 5 13:45:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -3.162550000000000 5.477536600000001 0.000000000000000 0.000000000000000 0.000000000000000 9.460000000000001 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,31 +81,33 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 5.04 5.04 4.98 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.41 7.41 7.37 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 510.62 MB -Estimated memory per processor : 5.32 MB +Estimated total memory usage : 600.93 MB +Estimated memory per processor : 6.26 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6193983339E+01 1.812E-01 1.571 -2 -3.6273504975E+01 1.046E-01 0.519 -3 -3.6282263496E+01 4.591E-02 0.497 -4 -3.6283662231E+01 1.788E-02 0.486 -5 -3.6283915113E+01 3.910E-03 0.507 -6 -3.6283936821E+01 1.219E-03 0.456 -7 -3.6283937278E+01 5.565E-04 0.432 -8 -3.6283937432E+01 1.904E-04 0.431 -9 -3.6283937425E+01 5.710E-05 0.423 -10 -3.6283937465E+01 1.638E-05 0.414 -11 -3.6283937406E+01 3.968E-06 0.393 -12 -3.6283937455E+01 1.111E-06 0.364 -13 -3.6283937456E+01 4.567E-07 0.357 +1 -3.6193983339E+01 1.735E-01 1.208 +2 -3.6273504975E+01 9.844E-02 0.441 +3 -3.6282263496E+01 4.365E-02 0.402 +4 -3.6283662231E+01 1.712E-02 0.396 +5 -3.6283915113E+01 3.762E-03 0.385 +6 -3.6283936821E+01 1.158E-03 0.413 +7 -3.6283937278E+01 5.209E-04 0.354 +8 -3.6283937432E+01 1.784E-04 0.349 +9 -3.6283937425E+01 5.352E-05 0.366 +10 -3.6283937465E+01 1.595E-05 0.329 +11 -3.6283937406E+01 3.766E-06 0.308 +12 -3.6283937455E+01 1.053E-06 0.278 +13 -3.6283937456E+01 4.311E-07 0.283 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -113,18 +117,18 @@ Total free energy : -1.4513574983E+02 (Ha) Band structure energy : -2.6686495994E+01 (Ha) Exchange correlation energy : -2.3283407862E+01 (Ha) Self and correction energy : -2.4991596570E+02 (Ha) --Entropy*kb*T : -3.0878511059E-13 (Ha) -Fermi level : 1.4966202139E-01 (Ha) -RMS force : 2.0600273776E-02 (Ha/Bohr) -Maximum force : 2.4043463950E-02 (Ha/Bohr) -Time for force calculation : 0.068 (sec) -Pressure : 8.1094475619E+00 (GPa) -Maximum stress : 1.1315659776E+01 (GPa) -Time for stress calculation : 0.142 (sec) +-Entropy*kb*T : -2.8843212055E-13 (Ha) +Fermi level : 1.4966939802E-01 (Ha) +RMS force : 2.0600273862E-02 (Ha/Bohr) +Maximum force : 2.4043464019E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : 8.1094475942E+00 (GPa) +Maximum stress : 1.1315659848E+01 (GPa) +Time for stress calculation : 0.104 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.595 sec +Total walltime : 6.703 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation1/MgO.refstatic b/tests/MgO/high_accuracy_orientation1/MgO.refstatic index 0d5bb035..792bd231 100644 --- a/tests/MgO/high_accuracy_orientation1/MgO.refstatic +++ b/tests/MgO/high_accuracy_orientation1/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451357498255356E+02 +Total free energy (Ha): -1.451357498256028E+02 Atomic forces (Ha/Bohr): - 8.9510399897E-03 -1.0372354162E-02 -1.1474875625E-02 - 1.5746960498E-03 1.3437233399E-02 -1.1171912276E-02 - 2.2368270871E-03 -1.9907738508E-02 1.1178430011E-02 - -1.2762563127E-02 1.6842859272E-02 1.1468357890E-02 + 8.9510400201E-03 -1.0372354337E-02 -1.1474875416E-02 + 1.5746963074E-03 1.3437233727E-02 -1.1171912369E-02 + 2.2368269142E-03 -1.9907738604E-02 1.1178429794E-02 + -1.2762563242E-02 1.6842859214E-02 1.1468357992E-02 Stress (GPa): - -1.1315659776E+01 7.7376953495E-01 -4.5352604157E-01 - 7.7376953495E-01 -8.3779115001E+00 -2.0722135752E-02 - -4.5352604157E-01 -2.0722135752E-02 -4.6347714093E+00 + -1.1315659848E+01 7.7376952936E-01 -4.5352605046E-01 + 7.7376952936E-01 -8.3779115137E+00 -2.0722141020E-02 + -4.5352605046E-01 -2.0722141020E-02 -4.6347714211E+00 diff --git a/tests/MgO/high_accuracy_orientation2/MgO.refout b/tests/MgO/high_accuracy_orientation2/MgO.refout index 5edcabb4..a1acaf10 100644 --- a/tests/MgO/high_accuracy_orientation2/MgO.refout +++ b/tests/MgO/high_accuracy_orientation2/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:10:21 2023 * +* Start time: Tue Sep 5 13:45:52 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 0.000000000000000 9.460000000000001 6.325100000000000 0.000000000000000 0.000000000000000 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,30 +81,32 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 5.04 4.98 5.04 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.41 7.37 7.41 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 510.62 MB -Estimated memory per processor : 5.32 MB +Estimated total memory usage : 600.93 MB +Estimated memory per processor : 6.26 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6196893224E+01 1.832E-01 1.566 -2 -3.6274443032E+01 1.038E-01 0.524 -3 -3.6282726982E+01 4.721E-02 0.500 -4 -3.6283836635E+01 1.601E-02 0.520 -5 -3.6283917381E+01 3.740E-03 0.471 -6 -3.6283936789E+01 1.180E-03 0.449 -7 -3.6283937235E+01 4.629E-04 0.429 -8 -3.6283937403E+01 8.068E-05 0.416 -9 -3.6283937451E+01 3.405E-05 0.407 -10 -3.6283937482E+01 1.165E-05 0.412 -11 -3.6283937447E+01 3.473E-06 0.371 -12 -3.6283937452E+01 8.281E-07 0.390 +1 -3.6196893224E+01 1.758E-01 1.257 +2 -3.6274443032E+01 9.788E-02 0.417 +3 -3.6282726982E+01 4.473E-02 0.410 +4 -3.6283836635E+01 1.521E-02 0.397 +5 -3.6283917381E+01 3.527E-03 0.400 +6 -3.6283936789E+01 1.112E-03 0.395 +7 -3.6283937235E+01 4.339E-04 0.348 +8 -3.6283937403E+01 7.606E-05 0.346 +9 -3.6283937451E+01 3.188E-05 0.334 +10 -3.6283937482E+01 1.103E-05 0.354 +11 -3.6283937447E+01 3.252E-06 0.323 +12 -3.6283937452E+01 7.949E-07 0.314 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -112,18 +116,18 @@ Total free energy : -1.4513574981E+02 (Ha) Band structure energy : -2.6686499141E+01 (Ha) Exchange correlation energy : -2.3283408542E+01 (Ha) Self and correction energy : -2.4991596570E+02 (Ha) --Entropy*kb*T : -3.0885767860E-13 (Ha) -Fermi level : 1.4966207924E-01 (Ha) -RMS force : 2.0599511416E-02 (Ha/Bohr) -Maximum force : 2.4042216597E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) -Pressure : 8.1096663629E+00 (GPa) -Maximum stress : 1.1316025792E+01 (GPa) -Time for stress calculation : 0.142 (sec) +-Entropy*kb*T : -2.8847961901E-13 (Ha) +Fermi level : 1.4966946354E-01 (Ha) +RMS force : 2.0599511458E-02 (Ha/Bohr) +Maximum force : 2.4042216653E-02 (Ha/Bohr) +Time for force calculation : 0.060 (sec) +Pressure : 8.1096663685E+00 (GPa) +Maximum stress : 1.1316025794E+01 (GPa) +Time for stress calculation : 0.105 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.265 sec +Total walltime : 6.388 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation2/MgO.refstatic b/tests/MgO/high_accuracy_orientation2/MgO.refstatic index 91d0d745..1f3d0b62 100644 --- a/tests/MgO/high_accuracy_orientation2/MgO.refstatic +++ b/tests/MgO/high_accuracy_orientation2/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451357498064609E+02 +Total free energy (Ha): -1.451357498064950E+02 Atomic forces (Ha/Bohr): - 8.9506791423E-03 -1.0372353522E-02 -1.1469545908E-02 - 1.5742410675E-03 1.3438780391E-02 -1.1177343525E-02 - 2.2367797874E-03 -1.9906130751E-02 1.1175552751E-02 - -1.2761699997E-02 1.6839703882E-02 1.1471336682E-02 + 8.9506791439E-03 -1.0372353546E-02 -1.1469545851E-02 + 1.5742410473E-03 1.3438780429E-02 -1.1177343698E-02 + 2.2367797991E-03 -1.9906130756E-02 1.1175552731E-02 + -1.2761699990E-02 1.6839703873E-02 1.1471336818E-02 Stress (GPa): - -1.1316025792E+01 7.7377030431E-01 -4.5356665385E-01 - 7.7377030431E-01 -8.3781739397E+00 -2.0742570641E-02 - -4.5356665385E-01 -2.0742570641E-02 -4.6347993571E+00 + -1.1316025794E+01 7.7377030451E-01 -4.5356665341E-01 + 7.7377030451E-01 -8.3781739408E+00 -2.0742570948E-02 + -4.5356665341E-01 -2.0742570948E-02 -4.6347993711E+00 diff --git a/tests/MgO/high_accuracy_orientation3/MgO.refout b/tests/MgO/high_accuracy_orientation3/MgO.refout index a9201d35..cc934d74 100644 --- a/tests/MgO/high_accuracy_orientation3/MgO.refout +++ b/tests/MgO/high_accuracy_orientation3/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:10:31 2023 * +* Start time: Tue Sep 5 13:46:00 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 6.325100000000000 0.000000000000000 0.000000000000000 -3.162550000000000 5.477536600000001 0.000000000000000 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,31 +81,33 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 4.98 5.04 5.04 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.37 7.41 7.41 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 510.62 MB -Estimated memory per processor : 5.32 MB +Estimated total memory usage : 600.93 MB +Estimated memory per processor : 6.26 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6174563259E+01 1.883E-01 1.602 -2 -3.6274110595E+01 1.022E-01 0.542 -3 -3.6282867641E+01 4.983E-02 0.504 -4 -3.6283843831E+01 1.231E-02 0.505 -5 -3.6283916727E+01 4.180E-03 0.478 -6 -3.6283936911E+01 1.242E-03 0.471 -7 -3.6283937088E+01 6.292E-04 0.440 -8 -3.6283937431E+01 9.177E-05 0.442 -9 -3.6283937472E+01 4.248E-05 0.427 -10 -3.6283937476E+01 1.632E-05 0.427 -11 -3.6283937421E+01 3.940E-06 0.413 -12 -3.6283937453E+01 1.340E-06 0.385 -13 -3.6283937463E+01 4.370E-07 0.361 +1 -3.6174563259E+01 1.809E-01 1.250 +2 -3.6274110595E+01 9.665E-02 0.397 +3 -3.6282867641E+01 4.707E-02 0.402 +4 -3.6283843831E+01 1.170E-02 0.390 +5 -3.6283916727E+01 3.935E-03 0.377 +6 -3.6283936911E+01 1.171E-03 0.367 +7 -3.6283937088E+01 5.892E-04 0.342 +8 -3.6283937431E+01 8.840E-05 0.348 +9 -3.6283937472E+01 3.977E-05 0.325 +10 -3.6283937476E+01 1.528E-05 0.332 +11 -3.6283937421E+01 3.728E-06 0.316 +12 -3.6283937453E+01 1.254E-06 0.309 +13 -3.6283937463E+01 4.091E-07 0.282 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -113,18 +117,18 @@ Total free energy : -1.4513574985E+02 (Ha) Band structure energy : -2.6686500615E+01 (Ha) Exchange correlation energy : -2.3283409065E+01 (Ha) Self and correction energy : -2.4991596570E+02 (Ha) --Entropy*kb*T : -3.0861993271E-13 (Ha) -Fermi level : 1.4966191156E-01 (Ha) +-Entropy*kb*T : -2.8838013667E-13 (Ha) +Fermi level : 1.4966924977E-01 (Ha) RMS force : 2.0600677232E-02 (Ha/Bohr) -Maximum force : 2.4045607623E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : 8.1097203238E+00 (GPa) -Maximum stress : 1.1316007722E+01 (GPa) -Time for stress calculation : 0.142 (sec) +Maximum force : 2.4045607636E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : 8.1097203205E+00 (GPa) +Maximum stress : 1.1316007723E+01 (GPa) +Time for stress calculation : 0.106 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.624 sec +Total walltime : 6.514 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/high_accuracy_orientation3/MgO.refstatic b/tests/MgO/high_accuracy_orientation3/MgO.refstatic index 5a4daaaf..37241b61 100644 --- a/tests/MgO/high_accuracy_orientation3/MgO.refstatic +++ b/tests/MgO/high_accuracy_orientation3/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451357498512567E+02 +Total free energy (Ha): -1.451357498512637E+02 Atomic forces (Ha/Bohr): - 8.9506193642E-03 -1.0371698598E-02 -1.1470973247E-02 - 1.5754316534E-03 1.3437274455E-02 -1.1174991890E-02 - 2.2375142989E-03 -1.9909624909E-02 1.1175975692E-02 - -1.2763565316E-02 1.6844049052E-02 1.1469989446E-02 + 8.9506193489E-03 -1.0371698594E-02 -1.1470973197E-02 + 1.5754316736E-03 1.3437274453E-02 -1.1174991976E-02 + 2.2375142855E-03 -1.9909624893E-02 1.1175975664E-02 + -1.2763565308E-02 1.6844049034E-02 1.1469989509E-02 Stress (GPa): - -1.1316007722E+01 7.7376131515E-01 -4.5353834226E-01 - 7.7376131515E-01 -8.3781716001E+00 -2.0715396161E-02 - -4.5353834226E-01 -2.0715396161E-02 -4.6349816493E+00 + -1.1316007723E+01 7.7376131618E-01 -4.5353834273E-01 + 7.7376131618E-01 -8.3781715978E+00 -2.0715396675E-02 + -4.5353834273E-01 -2.0715396675E-02 -4.6349816411E+00 diff --git a/tests/MgO/standard_orientation1/MgO.refout b/tests/MgO/standard_orientation1/MgO.refout index 87b08dbd..898607b4 100644 --- a/tests/MgO/standard_orientation1/MgO.refout +++ b/tests/MgO/standard_orientation1/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:20:02 2023 * +* Start time: Tue Sep 5 11:55:26 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -3.162550000000000 5.477536600000001 0.000000000000000 0.000000000000000 0.000000000000000 9.460000000000001 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,29 +81,31 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 5.53 5.53 5.52 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.91 7.91 7.88 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 64.50 MB -Estimated memory per processor : 1.34 MB +Estimated total memory usage : 75.93 MB +Estimated memory per processor : 1.58 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213201448E+01 1.514E-01 0.295 -2 -3.6278679243E+01 6.280E-02 0.091 -3 -3.6283673467E+01 2.862E-02 0.086 -4 -3.6284064405E+01 4.864E-03 0.084 -5 -3.6284095330E+01 2.577E-03 0.081 -6 -3.6284107005E+01 3.104E-04 0.079 -7 -3.6284107073E+01 1.834E-04 0.074 -8 -3.6284107119E+01 3.667E-05 0.071 -9 -3.6284107102E+01 1.229E-05 0.072 -10 -3.6284107095E+01 4.443E-06 0.069 -11 -3.6284107112E+01 5.093E-07 0.064 +1 -3.6213201448E+01 1.472E-01 0.253 +2 -3.6278679243E+01 6.043E-02 0.078 +3 -3.6283673467E+01 2.718E-02 0.074 +4 -3.6284064405E+01 4.697E-03 0.073 +5 -3.6284095330E+01 2.438E-03 0.069 +6 -3.6284107005E+01 2.943E-04 0.067 +7 -3.6284107073E+01 1.720E-04 0.063 +8 -3.6284107119E+01 3.566E-05 0.060 +9 -3.6284107102E+01 1.182E-05 0.061 +10 -3.6284107095E+01 4.525E-06 0.057 +11 -3.6284107112E+01 4.838E-07 0.052 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -111,18 +115,18 @@ Total free energy : -1.4513642845E+02 (Ha) Band structure energy : -2.6686746966E+01 (Ha) Exchange correlation energy : -2.3283542055E+01 (Ha) Self and correction energy : -2.4991761996E+02 (Ha) --Entropy*kb*T : -3.4176820720E-12 (Ha) -Fermi level : 1.4940200113E-01 (Ha) -RMS force : 2.0647294723E-02 (Ha/Bohr) +-Entropy*kb*T : -3.4121185978E-12 (Ha) +Fermi level : 1.4940218839E-01 (Ha) +RMS force : 2.0647294721E-02 (Ha/Bohr) Maximum force : 2.4111414277E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) -Pressure : 9.1229094877E+00 (GPa) -Maximum stress : 1.3480563540E+01 (GPa) -Time for stress calculation : 0.084 (sec) +Time for force calculation : 0.032 (sec) +Pressure : 9.1229094887E+00 (GPa) +Maximum stress : 1.3480563541E+01 (GPa) +Time for stress calculation : 0.070 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.820 sec +Total walltime : 1.173 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation1/MgO.refstatic b/tests/MgO/standard_orientation1/MgO.refstatic index 5f65fe45..bd7d7086 100644 --- a/tests/MgO/standard_orientation1/MgO.refstatic +++ b/tests/MgO/standard_orientation1/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451364284499823E+02 +Total free energy (Ha): -1.451364284499824E+02 Atomic forces (Ha/Bohr): - 8.9673830944E-03 -1.0399780088E-02 -1.1541376343E-02 - 1.5891679625E-03 1.3427023908E-02 -1.1234182618E-02 - 2.2379434404E-03 -1.9896551954E-02 1.1239196792E-02 - -1.2794494497E-02 1.6869308134E-02 1.1536362169E-02 + 8.9673830928E-03 -1.0399780083E-02 -1.1541376341E-02 + 1.5891679631E-03 1.3427023902E-02 -1.1234182623E-02 + 2.2379434402E-03 -1.9896551952E-02 1.1239196793E-02 + -1.2794494496E-02 1.6869308133E-02 1.1536362171E-02 Stress (GPa): - -1.3480563540E+01 1.9305222725E+00 -4.5521669373E-01 - 1.9305222725E+00 -9.2070000507E+00 -2.4733852676E-02 - -4.5521669373E-01 -2.4733852676E-02 -4.6811648727E+00 + -1.3480563541E+01 1.9305222725E+00 -4.5521669365E-01 + 1.9305222725E+00 -9.2070000520E+00 -2.4733852676E-02 + -4.5521669365E-01 -2.4733852676E-02 -4.6811648735E+00 diff --git a/tests/MgO/standard_orientation2/MgO.refout b/tests/MgO/standard_orientation2/MgO.refout index bf58f430..ae616312 100644 --- a/tests/MgO/standard_orientation2/MgO.refout +++ b/tests/MgO/standard_orientation2/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:20:07 2023 * +* Start time: Tue Sep 5 11:55:31 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 0.000000000000000 9.460000000000001 6.325100000000000 0.000000000000000 0.000000000000000 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,30 +81,32 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 5.53 5.52 5.53 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.91 7.88 7.91 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 64.50 MB -Estimated memory per processor : 1.34 MB +Estimated total memory usage : 75.93 MB +Estimated memory per processor : 1.58 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213603357E+01 1.509E-01 0.318 -2 -3.6278505716E+01 6.314E-02 0.092 -3 -3.6283660823E+01 2.853E-02 0.088 -4 -3.6284064120E+01 5.549E-03 0.087 -5 -3.6284094296E+01 2.671E-03 0.084 -6 -3.6284106999E+01 3.544E-04 0.078 -7 -3.6284107076E+01 1.926E-04 0.075 -8 -3.6284107111E+01 4.237E-05 0.075 -9 -3.6284107113E+01 1.212E-05 0.073 -10 -3.6284107130E+01 5.471E-06 0.069 -11 -3.6284107095E+01 1.308E-06 0.069 -12 -3.6284107115E+01 7.896E-07 0.062 +1 -3.6213603357E+01 1.467E-01 0.272 +2 -3.6278505716E+01 6.069E-02 0.079 +3 -3.6283660823E+01 2.712E-02 0.076 +4 -3.6284064120E+01 5.333E-03 0.074 +5 -3.6284094296E+01 2.523E-03 0.073 +6 -3.6284106999E+01 3.444E-04 0.067 +7 -3.6284107076E+01 1.806E-04 0.064 +8 -3.6284107111E+01 4.010E-05 0.063 +9 -3.6284107113E+01 1.151E-05 0.062 +10 -3.6284107130E+01 5.364E-06 0.058 +11 -3.6284107095E+01 1.249E-06 0.056 +12 -3.6284107115E+01 7.398E-07 0.049 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -112,18 +116,18 @@ Total free energy : -1.4513642846E+02 (Ha) Band structure energy : -2.6686749754E+01 (Ha) Exchange correlation energy : -2.3283541428E+01 (Ha) Self and correction energy : -2.4991761996E+02 (Ha) --Entropy*kb*T : -3.4173456900E-12 (Ha) -Fermi level : 1.4940209631E-01 (Ha) +-Entropy*kb*T : -3.4118598261E-12 (Ha) +Fermi level : 1.4940228097E-01 (Ha) RMS force : 2.0644038528E-02 (Ha/Bohr) -Maximum force : 2.4108696698E-02 (Ha/Bohr) -Time for force calculation : 0.040 (sec) -Pressure : 9.1231469136E+00 (GPa) -Maximum stress : 1.3480573121E+01 (GPa) -Time for stress calculation : 0.087 (sec) +Maximum force : 2.4108696703E-02 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 9.1231469128E+00 (GPa) +Maximum stress : 1.3480573120E+01 (GPa) +Time for stress calculation : 0.062 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.808 sec +Total walltime : 1.277 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation2/MgO.refstatic b/tests/MgO/standard_orientation2/MgO.refstatic index 233b1954..2205227a 100644 --- a/tests/MgO/standard_orientation2/MgO.refstatic +++ b/tests/MgO/standard_orientation2/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451364284592598E+02 +Total free energy (Ha): -1.451364284592578E+02 Atomic forces (Ha/Bohr): - 8.9651462276E-03 -1.0399294639E-02 -1.1535144569E-02 - 1.5878384959E-03 1.3425461488E-02 -1.1237572379E-02 - 2.2387999674E-03 -1.9892428699E-02 1.1234575326E-02 - -1.2791784691E-02 1.6866261850E-02 1.1538141623E-02 + 8.9651462260E-03 -1.0399294635E-02 -1.1535144558E-02 + 1.5878384967E-03 1.3425461484E-02 -1.1237572393E-02 + 2.2387999682E-03 -1.9892428701E-02 1.1234575319E-02 + -1.2791784691E-02 1.6866261852E-02 1.1538141632E-02 Stress (GPa): - -1.3480573121E+01 1.9304870337E+00 -4.5517650891E-01 - 1.9304870337E+00 -9.2072566036E+00 -2.4714941628E-02 - -4.5517650891E-01 -2.4714941628E-02 -4.6816110160E+00 + -1.3480573120E+01 1.9304870335E+00 -4.5517650881E-01 + 1.9304870335E+00 -9.2072566030E+00 -2.4714941463E-02 + -4.5517650881E-01 -2.4714941463E-02 -4.6816110155E+00 diff --git a/tests/MgO/standard_orientation3/MgO.refout b/tests/MgO/standard_orientation3/MgO.refout index 77ab6e74..33d1c97c 100644 --- a/tests/MgO/standard_orientation3/MgO.refout +++ b/tests/MgO/standard_orientation3/MgO.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:20:12 2023 * +* Start time: Tue Sep 5 11:55:35 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 6.325100000000000 0.000000000000000 0.000000000000000 -3.162550000000000 5.477536600000001 0.000000000000000 Volume: 3.2775084544E+02 (Bohr^3) +Density: 2.4594292012E-01 (amu/Bohr^3), 2.7560051436E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,29 +81,31 @@ Total number of atoms : 4 Total number of electrons : 32 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.305 Pseudocharge radii of atom type 1 : 5.52 5.53 5.53 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 2 : 7.88 7.91 7.91 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 64.50 MB -Estimated memory per processor : 1.34 MB +Estimated total memory usage : 75.93 MB +Estimated memory per processor : 1.58 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6213244989E+01 1.512E-01 0.331 -2 -3.6278567052E+01 6.299E-02 0.090 -3 -3.6283664614E+01 2.856E-02 0.089 -4 -3.6284061427E+01 4.834E-03 0.085 -5 -3.6284095845E+01 2.535E-03 0.081 -6 -3.6284106834E+01 3.406E-04 0.081 -7 -3.6284107028E+01 1.864E-04 0.078 -8 -3.6284107131E+01 4.090E-05 0.076 -9 -3.6284107139E+01 9.920E-06 0.074 -10 -3.6284107134E+01 4.714E-06 0.067 -11 -3.6284107108E+01 7.500E-07 0.069 +1 -3.6213244989E+01 1.470E-01 0.243 +2 -3.6278567052E+01 6.060E-02 0.076 +3 -3.6283664614E+01 2.714E-02 0.072 +4 -3.6284061427E+01 4.678E-03 0.069 +5 -3.6284095845E+01 2.407E-03 0.067 +6 -3.6284106834E+01 3.188E-04 0.101 +7 -3.6284107028E+01 1.785E-04 0.070 +8 -3.6284107131E+01 4.248E-05 0.062 +9 -3.6284107139E+01 9.709E-06 0.060 +10 -3.6284107134E+01 4.415E-06 0.054 +11 -3.6284107108E+01 7.029E-07 0.055 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -111,18 +115,18 @@ Total free energy : -1.4513642843E+02 (Ha) Band structure energy : -2.6686751655E+01 (Ha) Exchange correlation energy : -2.3283540174E+01 (Ha) Self and correction energy : -2.4991761996E+02 (Ha) --Entropy*kb*T : -3.4176361961E-12 (Ha) -Fermi level : 1.4940229088E-01 (Ha) -RMS force : 2.0646574885E-02 (Ha/Bohr) -Maximum force : 2.4108146975E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 9.1228505468E+00 (GPa) -Maximum stress : 1.3480439051E+01 (GPa) -Time for stress calculation : 0.084 (sec) +-Entropy*kb*T : -3.4120259280E-12 (Ha) +Fermi level : 1.4940247971E-01 (Ha) +RMS force : 2.0646574877E-02 (Ha/Bohr) +Maximum force : 2.4108146954E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 9.1228505482E+00 (GPa) +Maximum stress : 1.3480439052E+01 (GPa) +Time for stress calculation : 0.060 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.946 sec +Total walltime : 1.208 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MgO/standard_orientation3/MgO.refstatic b/tests/MgO/standard_orientation3/MgO.refstatic index 0da9b661..7e2859c8 100644 --- a/tests/MgO/standard_orientation3/MgO.refstatic +++ b/tests/MgO/standard_orientation3/MgO.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.451364284307389E+02 +Total free energy (Ha): -1.451364284307449E+02 Atomic forces (Ha/Bohr): - 8.9665028772E-03 -1.0400484957E-02 -1.1543569098E-02 - 1.5890360593E-03 1.3427848077E-02 -1.1232157727E-02 - 2.2373853465E-03 -1.9894815195E-02 1.1241737951E-02 - -1.2792924283E-02 1.6867452075E-02 1.1533988873E-02 + 8.9665028708E-03 -1.0400484956E-02 -1.1543569116E-02 + 1.5890360586E-03 1.3427848069E-02 -1.1232157702E-02 + 2.2373853469E-03 -1.9894815185E-02 1.1241737974E-02 + -1.2792924276E-02 1.6867452072E-02 1.1533988843E-02 Stress (GPa): - -1.3480439051E+01 1.9305001512E+00 -4.5520943930E-01 - 1.9305001512E+00 -9.2069164880E+00 -2.4730929904E-02 - -4.5520943930E-01 -2.4730929904E-02 -4.6811961012E+00 + -1.3480439052E+01 1.9305001511E+00 -4.5520943928E-01 + 1.9305001511E+00 -9.2069164895E+00 -2.4730929964E-02 + -4.5520943928E-01 -2.4730929964E-02 -4.6811961031E+00 diff --git a/tests/Mg_hcp/high_accuracy/Mg_hcp.refout b/tests/Mg_hcp/high_accuracy/Mg_hcp.refout index 8d7c52d6..4efa5b27 100644 --- a/tests/Mg_hcp/high_accuracy/Mg_hcp.refout +++ b/tests/Mg_hcp/high_accuracy/Mg_hcp.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:07:34 2023 * +* Start time: Tue Sep 5 13:43:30 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 2.997562005547483 5.191929692446301 0.000000000000000 0.000000000000000 0.000000000000000 9.716877260999999 Volume: 3.0245007098E+02 (Bohr^3) +Density: 1.6072404891E-01 (amu/Bohr^3), 1.8010532902E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -83,38 +85,39 @@ Total number of atoms : 2 Total number of electrons : 20 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.3055 Pseudocharge radii of atom type 1 : 4.74 4.74 4.72 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 2.78 GB -Estimated memory per processor : 29.67 MB +Estimated total memory usage : 3.31 GB +Estimated memory per processor : 35.32 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6059838659E+01 7.652E-02 6.880 -2 -5.6019202417E+01 3.014E-02 1.724 -3 -5.6017898209E+01 6.217E-03 1.748 -4 -5.6017647150E+01 5.950E-04 1.725 -5 -5.6017643383E+01 1.066E-04 1.706 -6 -5.6017635558E+01 1.926E-05 1.689 +1 -5.6059839606E+01 7.652E-02 6.223 +2 -5.6019202412E+01 3.014E-02 1.686 +3 -5.6017898206E+01 6.217E-03 1.646 +4 -5.6017647150E+01 5.950E-04 1.600 +5 -5.6017643383E+01 1.066E-04 1.615 +6 -5.6017635557E+01 1.926E-05 1.580 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.6017635558E+01 (Ha/atom) -Total free energy : -1.1203527112E+02 (Ha) -Band structure energy : -2.6921735087E+01 (Ha) -Exchange correlation energy : -1.4559400831E+01 (Ha) +Free energy per atom : -5.6017635557E+01 (Ha/atom) +Total free energy : -1.1203527111E+02 (Ha) +Band structure energy : -2.6921735093E+01 (Ha) +Exchange correlation energy : -1.4559400830E+01 (Ha) Self and correction energy : -2.0188625224E+02 (Ha) --Entropy*kb*T : -2.2799209970E-04 (Ha) -Fermi level : 1.7490740263E-01 (Ha) -RMS force : 6.5463853969E-05 (Ha/Bohr) -Maximum force : 6.5463853969E-05 (Ha/Bohr) -Time for force calculation : 0.032 (sec) +-Entropy*kb*T : -2.2799210020E-04 (Ha) +Fermi level : 1.7490740259E-01 (Ha) +RMS force : 6.5463622517E-05 (Ha/Bohr) +Maximum force : 6.5463622517E-05 (Ha/Bohr) +Time for force calculation : 0.028 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.121 sec +Total walltime : 14.710 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic b/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic index 37233e31..dbf0a1d4 100644 --- a/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic +++ b/tests/Mg_hcp/high_accuracy/Mg_hcp.refstatic @@ -4,4 +4,4 @@ Fractional coordinates of Mg: 0.3333333333 0.6666666667 0.2500000000 0.6666666667 0.3333333333 0.7500000000 -Total free energy (Ha): -1.120352711150875E+02 +Total free energy (Ha): -1.120352711149497E+02 diff --git a/tests/Mg_hcp/standard/Mg_hcp.refout b/tests/Mg_hcp/standard/Mg_hcp.refout index 5daf6257..36b653b1 100644 --- a/tests/Mg_hcp/standard/Mg_hcp.refout +++ b/tests/Mg_hcp/standard/Mg_hcp.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:42 2023 * +* Start time: Tue Sep 5 11:55:09 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 2.997562005547483 5.191929692446301 0.000000000000000 0.000000000000000 0.000000000000000 9.716877260999999 Volume: 3.0245007098E+02 (Bohr^3) +Density: 1.6072404891E-01 (amu/Bohr^3), 1.8010532902E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -83,37 +85,38 @@ Total number of atoms : 2 Total number of electrons : 20 Atom type 1 (valence electrons) : Mg 10 Pseudopotential : ../psps/12_Mg_10_1.9_2.0_pbe_v1.0.psp8 +Atomic mass : 24.3055 Pseudocharge radii of atom type 1 : 5.00 5.00 4.86 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 481.61 MB -Estimated memory per processor : 10.03 MB +Estimated total memory usage : 573.49 MB +Estimated memory per processor : 11.95 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.6071406491E+01 7.630E-02 1.420 -2 -5.6019775928E+01 3.000E-02 0.355 -3 -5.6017504971E+01 6.030E-03 0.354 -4 -5.6017212430E+01 5.099E-04 0.351 -5 -5.6017212873E+01 6.686E-05 0.351 +1 -5.6071407586E+01 7.630E-02 1.294 +2 -5.6019775926E+01 3.000E-02 0.358 +3 -5.6017504968E+01 6.030E-03 0.335 +4 -5.6017212430E+01 5.099E-04 0.326 +5 -5.6017212869E+01 6.686E-05 0.324 Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.6017212873E+01 (Ha/atom) -Total free energy : -1.1203442575E+02 (Ha) -Band structure energy : -2.6919633181E+01 (Ha) -Exchange correlation energy : -1.4559802697E+01 (Ha) +Free energy per atom : -5.6017212869E+01 (Ha/atom) +Total free energy : -1.1203442574E+02 (Ha) +Band structure energy : -2.6919633199E+01 (Ha) +Exchange correlation energy : -1.4559802695E+01 (Ha) Self and correction energy : -2.0189301787E+02 (Ha) --Entropy*kb*T : -2.2827092414E-04 (Ha) -Fermi level : 1.7494891505E-01 (Ha) -RMS force : 3.2072113575E-05 (Ha/Bohr) -Maximum force : 3.2072113575E-05 (Ha/Bohr) -Time for force calculation : 0.008 (sec) +-Entropy*kb*T : -2.2827094907E-04 (Ha) +Fermi level : 1.7494891481E-01 (Ha) +RMS force : 3.2075114303E-05 (Ha/Bohr) +Maximum force : 3.2075114303E-05 (Ha/Bohr) +Time for force calculation : 0.007 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.391 sec +Total walltime : 2.740 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Mg_hcp/standard/Mg_hcp.refstatic b/tests/Mg_hcp/standard/Mg_hcp.refstatic index 7359c19b..ad11c058 100644 --- a/tests/Mg_hcp/standard/Mg_hcp.refstatic +++ b/tests/Mg_hcp/standard/Mg_hcp.refstatic @@ -4,4 +4,4 @@ Fractional coordinates of Mg: 0.3333333333 0.6666666667 0.2500000000 0.6666666667 0.3333333333 0.7500000000 -Total free energy (Ha): -1.120344257463880E+02 +Total free energy (Ha): -1.120344257374330E+02 diff --git a/tests/MnAlCu2/high_accuracy/MnAlCu2.refout b/tests/MnAlCu2/high_accuracy/MnAlCu2.refout index b46fe39a..c78f4a8c 100644 --- a/tests/MnAlCu2/high_accuracy/MnAlCu2.refout +++ b/tests/MnAlCu2/high_accuracy/MnAlCu2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:07:52 2023 * +* Start time: Tue Sep 5 13:43:47 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000002 11.191820220000000 0.000000000000001 0.000000000000000 0.000000000000000 11.191820220000000 Volume: 1.4018520328E+03 (Bohr^3) +Density: 5.9638700123E-01 (amu/Bohr^3), 6.6830370321E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,47 +83,50 @@ Total number of atoms : 16 Total number of electrons : 224 Atom type 1 (valence electrons) : Mn 15 Pseudopotential : ../psps/25_Mn_15_1.8_2.3_pbe_n_v1.0.psp8 +Atomic mass : 54.938044 Pseudocharge radii of atom type 1 : 6.31 6.31 6.31 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 6.31 6.31 6.31 (x, y, z dir) Number of atoms of type 2 : 4 Atom type 3 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 3 : 6.43 6.43 6.43 (x, y, z dir) Number of atoms of type 3 : 8 -Estimated total memory usage : 5.33 GB -Estimated memory per processor : 56.90 MB +Estimated total memory usage : 6.34 GB +Estimated memory per processor : 67.65 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.1839386356E+02 2.014E-01 19.102 -2 -1.1856808486E+02 1.712E-01 4.860 -3 -1.1831840372E+02 6.920E-02 4.899 -4 -1.1829425547E+02 6.765E-02 4.880 -5 -1.1829467073E+02 7.558E-02 4.828 -6 -1.1828716641E+02 5.511E-02 4.846 -7 -1.1828563921E+02 4.955E-02 4.809 -8 -1.1828370097E+02 3.009E-02 4.827 -9 -1.1828357453E+02 2.875E-02 4.829 -10 -1.1828278871E+02 1.455E-02 4.828 -11 -1.1828244476E+02 9.099E-03 4.801 -12 -1.1828231750E+02 7.778E-03 4.863 -13 -1.1828238693E+02 1.416E-02 4.812 -14 -1.1828227450E+02 5.105E-03 4.884 -15 -1.1828226712E+02 4.899E-03 4.818 -16 -1.1828243526E+02 1.731E-02 4.836 -17 -1.1828227107E+02 5.348E-03 4.849 -18 -1.1828229117E+02 7.844E-03 4.807 -19 -1.1828225240E+02 8.674E-04 4.814 -20 -1.1828225223E+02 4.268E-04 4.847 -21 -1.1828225214E+02 2.971E-04 4.785 -22 -1.1828225118E+02 2.960E-04 4.811 -23 -1.1828225183E+02 1.569E-04 4.763 -24 -1.1828224979E+02 1.658E-04 4.767 -25 -1.1828225031E+02 7.783E-05 4.785 +1 -1.1839386356E+02 2.014E-01 16.080 +2 -1.1856808486E+02 1.712E-01 4.066 +3 -1.1831840372E+02 6.920E-02 4.135 +4 -1.1829425547E+02 6.765E-02 4.078 +5 -1.1829467073E+02 7.558E-02 4.073 +6 -1.1828716641E+02 5.511E-02 4.068 +7 -1.1828563921E+02 4.955E-02 4.072 +8 -1.1828370097E+02 3.009E-02 4.145 +9 -1.1828357453E+02 2.875E-02 4.062 +10 -1.1828278871E+02 1.455E-02 4.134 +11 -1.1828244476E+02 9.099E-03 4.066 +12 -1.1828231750E+02 7.778E-03 4.093 +13 -1.1828238693E+02 1.416E-02 4.067 +14 -1.1828227450E+02 5.105E-03 4.076 +15 -1.1828226712E+02 4.899E-03 4.054 +16 -1.1828243526E+02 1.731E-02 4.064 +17 -1.1828227107E+02 5.348E-03 4.058 +18 -1.1828229117E+02 7.844E-03 4.046 +19 -1.1828225240E+02 8.674E-04 4.034 +20 -1.1828225223E+02 4.268E-04 4.032 +21 -1.1828225214E+02 2.971E-04 4.014 +22 -1.1828225118E+02 2.960E-04 4.042 +23 -1.1828225183E+02 1.569E-04 4.011 +24 -1.1828224979E+02 1.658E-04 4.006 +25 -1.1828225031E+02 7.783E-05 3.999 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -131,15 +136,15 @@ Total free energy : -1.8925160049E+03 (Ha) Band structure energy : -2.1606325121E+02 (Ha) Exchange correlation energy : -2.4465029381E+02 (Ha) Self and correction energy : -2.0053738037E+03 (Ha) --Entropy*kb*T : -7.8084243061E-03 (Ha) +-Entropy*kb*T : -7.8084243062E-03 (Ha) Fermi level : 2.1882986799E-01 (Ha) -RMS force : 1.1808147942E-05 (Ha/Bohr) -Maximum force : 2.2807965253E-05 (Ha/Bohr) -Time for force calculation : 0.142 (sec) +RMS force : 1.1808158115E-05 (Ha/Bohr) +Maximum force : 2.2807985330E-05 (Ha/Bohr) +Time for force calculation : 0.148 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 135.911 sec +Total walltime : 114.215 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MnAlCu2/high_accuracy/MnAlCu2.refstatic b/tests/MnAlCu2/high_accuracy/MnAlCu2.refstatic index fc58b3dd..50c39c5d 100644 --- a/tests/MnAlCu2/high_accuracy/MnAlCu2.refstatic +++ b/tests/MnAlCu2/high_accuracy/MnAlCu2.refstatic @@ -20,4 +20,4 @@ Fractional coordinates of Cu: 0.7500000000 0.7500000000 0.2500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.2500000000 0.7500000000 -Total free energy (Ha): -1.892516004916805E+03 +Total free energy (Ha): -1.892516004916829E+03 diff --git a/tests/MnAlCu2/standard/MnAlCu2.refout b/tests/MnAlCu2/standard/MnAlCu2.refout index 1a46ad89..4f30e967 100644 --- a/tests/MnAlCu2/standard/MnAlCu2.refout +++ b/tests/MnAlCu2/standard/MnAlCu2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:48 2023 * +* Start time: Tue Sep 5 11:55:15 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 0 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000002 11.191820220000000 0.000000000000001 0.000000000000000 0.000000000000000 11.191820220000000 Volume: 1.4018520328E+03 (Bohr^3) +Density: 5.9638700123E-01 (amu/Bohr^3), 6.6830370321E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -81,46 +83,49 @@ Total number of atoms : 16 Total number of electrons : 224 Atom type 1 (valence electrons) : Mn 15 Pseudopotential : ../psps/25_Mn_15_1.8_2.3_pbe_n_v1.0.psp8 +Atomic mass : 54.938044 Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : Al 3 Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 Pseudocharge radii of atom type 2 : 6.72 6.72 6.72 (x, y, z dir) Number of atoms of type 2 : 4 Atom type 3 (valence electrons) : Cu 19 Pseudopotential : ../psps/29_Cu_19_1.7_1.9_pbe_n_v1.0.psp8 +Atomic mass : 63.546 Pseudocharge radii of atom type 3 : 6.96 6.96 6.96 (x, y, z dir) Number of atoms of type 3 : 8 -Estimated total memory usage : 599.29 MB -Estimated memory per processor : 12.49 MB +Estimated total memory usage : 712.85 MB +Estimated memory per processor : 14.85 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.1838538801E+02 2.004E-01 1.268 -2 -1.1856304731E+02 1.701E-01 0.322 -3 -1.1831897414E+02 7.040E-02 0.325 -4 -1.1830992559E+02 8.116E-02 0.341 -5 -1.1829142747E+02 6.017E-02 0.318 -6 -1.1829016559E+02 6.127E-02 0.321 -7 -1.1828523318E+02 2.881E-02 0.318 -8 -1.1828539547E+02 3.680E-02 0.317 -9 -1.1828422856E+02 1.933E-02 0.328 -10 -1.1828390710E+02 2.530E-02 0.319 -11 -1.1828356958E+02 1.917E-02 0.320 -12 -1.1828338202E+02 1.158E-02 0.319 -13 -1.1828326182E+02 4.379E-03 0.327 -14 -1.1828327750E+02 7.676E-03 0.329 -15 -1.1828339776E+02 1.594E-02 0.324 -16 -1.1828325305E+02 4.291E-03 0.318 -17 -1.1828324136E+02 1.195E-03 0.319 -18 -1.1828324137E+02 1.590E-03 0.318 -19 -1.1828324197E+02 1.843E-03 0.322 -20 -1.1828323992E+02 6.552E-04 0.316 -21 -1.1828323951E+02 4.173E-04 0.318 -22 -1.1828324004E+02 2.309E-04 0.319 -23 -1.1828323912E+02 1.459E-04 0.315 -24 -1.1828323939E+02 7.287E-05 0.312 +1 -1.1838538801E+02 2.004E-01 0.987 +2 -1.1856304731E+02 1.701E-01 0.252 +3 -1.1831897414E+02 7.040E-02 0.256 +4 -1.1830992559E+02 8.116E-02 0.266 +5 -1.1829142747E+02 6.017E-02 0.262 +6 -1.1829016559E+02 6.127E-02 0.252 +7 -1.1828523318E+02 2.881E-02 0.262 +8 -1.1828539547E+02 3.680E-02 0.251 +9 -1.1828422856E+02 1.933E-02 0.250 +10 -1.1828390710E+02 2.530E-02 0.250 +11 -1.1828356958E+02 1.917E-02 0.253 +12 -1.1828338202E+02 1.158E-02 0.248 +13 -1.1828326182E+02 4.379E-03 0.254 +14 -1.1828327750E+02 7.676E-03 0.256 +15 -1.1828339776E+02 1.594E-02 0.248 +16 -1.1828325305E+02 4.291E-03 0.252 +17 -1.1828324136E+02 1.195E-03 0.246 +18 -1.1828324137E+02 1.590E-03 0.276 +19 -1.1828324197E+02 1.843E-03 0.249 +20 -1.1828323992E+02 6.552E-04 0.248 +21 -1.1828323951E+02 4.173E-04 0.248 +22 -1.1828324004E+02 2.309E-04 0.245 +23 -1.1828323912E+02 1.459E-04 0.246 +24 -1.1828323939E+02 7.287E-05 0.242 Total number of SCF: 24 ==================================================================== Energy and force calculation @@ -132,13 +137,13 @@ Exchange correlation energy : -2.4466070809E+02 (Ha) Self and correction energy : -2.0053677493E+03 (Ha) -Entropy*kb*T : -7.6649542017E-03 (Ha) Fermi level : 2.1882725996E-01 (Ha) -RMS force : 5.4603694399E-04 (Ha/Bohr) -Maximum force : 1.0957328833E-03 (Ha/Bohr) -Time for force calculation : 0.053 (sec) +RMS force : 5.4603694460E-04 (Ha/Bohr) +Maximum force : 1.0957328845E-03 (Ha/Bohr) +Time for force calculation : 0.054 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.631 sec +Total walltime : 6.986 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MnAlCu2/standard/MnAlCu2.refstatic b/tests/MnAlCu2/standard/MnAlCu2.refstatic index ed84315c..3f32cfca 100644 --- a/tests/MnAlCu2/standard/MnAlCu2.refstatic +++ b/tests/MnAlCu2/standard/MnAlCu2.refstatic @@ -20,4 +20,4 @@ Fractional coordinates of Cu: 0.7500000000 0.7500000000 0.2500000000 0.7500000000 0.7500000000 0.7500000000 0.7500000000 0.2500000000 0.7500000000 -Total free energy (Ha): -1.892531830227266E+03 +Total free energy (Ha): -1.892531830227264E+03 diff --git a/tests/MnAu_noncollinear/Au.psp8 b/tests/MnAu_noncollinear/Au.psp8 new file mode 100644 index 00000000..acc9b8d4 --- /dev/null +++ b/tests/MnAu_noncollinear/Au.psp8 @@ -0,0 +1,5084 @@ +Au ONCVPSP-3.3.0 r_core= 1.45604 1.56407 1.56407 1.60183 +79.0000 19.0000 180423 zatom,zion,pspd +8 11 3 4 500 0 pspcod,pspxc,lmax,lloc,mmax,r2well +4.99000000 5.00000000 0.00000000 rchrg fchrg qchrg +2 4 4 2 nproj +3 1 extension_switch +4 4 2 nprojso +0 -1.9364110591368E-01 9.4395721617082E+00 +1 0.0000000000000E+00 -5.4611125066550E-09 -5.1442494708454E-10 +2 1.0000000000000E-02 4.7424822906244E-02 8.0704993819457E-02 +3 2.0000000000000E-02 9.4374227758799E-02 1.6119046146982E-01 +4 3.0000000000000E-02 1.4037921659242E-01 2.4123791015779E-01 +5 4.0000000000000E-02 1.8498351755685E-01 3.2063090658486E-01 +6 5.0000000000000E-02 2.2774968339864E-01 3.9915608694072E-01 +7 6.0000000000000E-02 2.6826489614034E-01 4.7660414180944E-01 +8 7.0000000000000E-02 3.0614639597051E-01 5.5277076743950E-01 +9 8.0000000000000E-02 3.4104645781939E-01 6.2745757534350E-01 +10 9.0000000000000E-02 3.7265684573334E-01 7.0047295279375E-01 +11 1.0000000000000E-01 4.0071268286805E-01 7.7163286745828E-01 +12 1.1000000000000E-01 4.2499568357348E-01 8.4076161016756E-01 +13 1.2000000000000E-01 4.4533670350377E-01 9.0769247060533E-01 +14 1.3000000000000E-01 4.6161757380713E-01 9.7226834156644E-01 +15 1.4000000000000E-01 4.7377219607386E-01 1.0343422483084E+00 +16 1.5000000000000E-01 4.8178688568398E-01 1.0937778004307E+00 +17 1.6000000000000E-01 4.8569996232993E-01 1.1504495646323E+00 +18 1.7000000000000E-01 4.8560059762513E-01 1.2042433576155E+00 +19 1.8000000000000E-01 4.8162694067801E-01 1.2550564593077E+00 +20 1.9000000000000E-01 4.7396355314848E-01 1.3027977474481E+00 +21 2.0000000000000E-01 4.6283819544950E-01 1.3473877554356E+00 +22 2.1000000000000E-01 4.4851801526139E-01 1.3887586561253E+00 +23 2.2000000000000E-01 4.3130519824859E-01 1.4268541750060E+00 +24 2.3000000000000E-01 4.1153214868116E-01 1.4616294368694E+00 +25 2.4000000000000E-01 3.8955627445111E-01 1.4930507506838E+00 +26 2.5000000000000E-01 3.6575445663973E-01 1.5210953379163E+00 +27 2.6000000000000E-01 3.4051728825419E-01 1.5457510099859E+00 +28 2.7000000000000E-01 3.1424316994718E-01 1.5670158008885E+00 +29 2.8000000000000E-01 2.8733235241813E-01 1.5848975612954E+00 +30 2.9000000000000E-01 2.6018101574384E-01 1.5994135205973E+00 +31 3.0000000000000E-01 2.3317547509409E-01 1.6105898234423E+00 +32 3.1000000000000E-01 2.0668660016953E-01 1.6184610473019E+00 +33 3.2000000000000E-01 1.8106453228792E-01 1.6230697074904E+00 +34 3.3000000000000E-01 1.5663377839223E-01 1.6244657558694E+00 +35 3.4000000000000E-01 1.3368875543168E-01 1.6227060791961E+00 +36 3.5000000000000E-01 1.1248985165939E-01 1.6178540027164E+00 +37 3.6000000000000E-01 9.3260063501650E-02 1.6099788041836E+00 +38 3.7000000000000E-01 7.6182257898658E-02 1.5991552429941E+00 +39 3.8000000000000E-01 6.1397100523596E-02 1.5854631085941E+00 +40 3.9000000000000E-01 4.9001680193905E-02 1.5689867917184E+00 +41 4.0000000000000E-01 3.9048849243391E-02 1.5498148814057E+00 +42 4.1000000000000E-01 3.1547288777481E-02 1.5280397900784E+00 +43 4.2000000000000E-01 2.6462296745171E-02 1.5037574083136E+00 +44 4.3000000000000E-01 2.3717285788451E-02 1.4770667902566E+00 +45 4.4000000000000E-01 2.3195967030454E-02 1.4480698699601E+00 +46 4.5000000000000E-01 2.4745185496132E-02 1.4168712082796E+00 +47 4.6000000000000E-01 2.8178362872439E-02 1.3835777693217E+00 +48 4.7000000000000E-01 3.3279493954888E-02 1.3482987248483E+00 +49 4.8000000000000E-01 3.9807634531019E-02 1.3111452844802E+00 +50 4.9000000000000E-01 4.7501810741307E-02 1.2722305490416E+00 +51 5.0000000000000E-01 5.6086273251022E-02 1.2316693839349E+00 +52 5.1000000000000E-01 6.5276013960495E-02 1.1895783090548E+00 +53 5.2000000000000E-01 7.4782458557669E-02 1.1460754014313E+00 +54 5.3000000000000E-01 8.4319245050768E-02 1.1012802065529E+00 +55 5.4000000000000E-01 9.3607996553323E-02 1.0553136541544E+00 +56 5.5000000000000E-01 1.0238399606608E-01 1.0082979741700E+00 +57 5.6000000000000E-01 1.1040167182604E-01 9.6035660854752E-01 +58 5.7000000000000E-01 1.1743980395838E-01 9.1161411469564E-01 +59 5.8000000000000E-01 1.2330636667103E-01 8.6219605648951E-01 +60 5.9000000000000E-01 1.2784292499334E-01 8.1222887899420E-01 +61 6.0000000000000E-01 1.3092851107894E-01 7.6183976336926E-01 +62 6.1000000000000E-01 1.3248291221962E-01 7.1115645879125E-01 +63 6.2000000000000E-01 1.3246931092649E-01 6.6030708866881E-01 +64 6.3000000000000E-01 1.3089622658673E-01 6.0941992891873E-01 +65 6.4000000000000E-01 1.2781871813648E-01 5.5862315661233E-01 +66 6.5000000000000E-01 1.2333881789190E-01 5.0804456788832E-01 +67 6.6000000000000E-01 1.1760517784712E-01 4.5781126464237E-01 +68 6.7000000000000E-01 1.1081192132620E-01 4.0804931014290E-01 +69 6.8000000000000E-01 1.0319670472718E-01 3.5888335437657E-01 +70 6.9000000000000E-01 9.5038005957730E-02 3.1043623058191E-01 +71 7.0000000000000E-01 8.6651667918074E-02 2.6282852507747E-01 +72 7.1000000000000E-01 7.8386736926866E-02 2.1617812312457E-01 +73 7.2000000000000E-01 7.0620647037090E-02 1.7059973416890E-01 +74 7.3000000000000E-01 6.3753811654830E-02 1.2620440037343E-01 +75 7.4000000000000E-01 5.8203693604210E-02 8.3098992878202E-02 +76 7.5000000000000E-01 5.4398433568563E-02 4.1385700688722E-02 +77 7.6000000000000E-01 5.2770124653442E-02 1.1615175013477E-03 +78 7.7000000000000E-01 5.3747827416286E-02 -3.7482267892096E-02 +79 7.8000000000000E-01 5.7750425067001E-02 -7.4460571719785E-02 +80 7.9000000000000E-01 6.5179422541056E-02 -1.0969499978791E-01 +81 8.0000000000000E-01 7.6411795707851E-02 -1.4311431031316E-01 +82 8.1000000000000E-01 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5.0964293256811E-03 2.9719118021279E-10 +484 4.8300000000000E+00 5.0128159179043E-03 5.0126508813580E-03 2.8158518346587E-10 +485 4.8400000000000E+00 4.9304516144335E-03 4.9302886052214E-03 2.6680258205664E-10 +486 4.8500000000000E+00 4.8494786535041E-03 4.8493176487680E-03 2.5279972644223E-10 +487 4.8600000000000E+00 4.7698726430430E-03 4.7697136201346E-03 2.3953528256946E-10 +488 4.8700000000000E+00 4.6916096387941E-03 4.6914525752747E-03 2.2697011111443E-10 +489 4.8800000000000E+00 4.6146661358717E-03 4.6145110095110E-03 2.1506719931203E-10 +490 4.8900000000000E+00 4.5390190599870E-03 4.5388658487627E-03 2.0379148153659E-10 +491 4.9000000000000E+00 4.4646457592358E-03 4.4644944413329E-03 1.9310975683273E-10 +492 4.9100000000000E+00 4.3915239959575E-03 4.3913745497676E-03 1.8299058907068E-10 +493 4.9200000000000E+00 4.3196319387040E-03 4.3194843428241E-03 1.7340420188905E-10 +494 4.9300000000000E+00 4.2489481545329E-03 4.2488023877651E-03 1.6432241016871E-10 +495 4.9400000000000E+00 4.1794516014116E-03 4.1793076427617E-03 1.5571854716360E-10 +496 4.9500000000000E+00 4.1111216205324E-03 4.1109794492095E-03 1.4756734885942E-10 +497 4.9600000000000E+00 4.0439379290357E-03 4.0437975244507E-03 1.3984489225721E-10 +498 4.9700000000000E+00 3.9778806128085E-03 3.9777419545734E-03 1.3252852372268E-10 +499 4.9800000000000E+00 3.9129301193653E-03 3.9127931872923E-03 1.2559678096253E-10 +500 4.9900000000000E+00 3.8490672510871E-03 3.8489320251873E-03 1.1902935329902E-10 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#relativistic version 3.3.0 09/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +#Echo of input data for oncvpsp-3.3.0 +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Au 79.00 10 4 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 6.00 +4 2 10.00 +4 3 14.00 +5 0 2.00 +5 1 6.00 +5 2 10.00 +6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +3 +# +# l, rc, ep, ncon, nbas, qcut +0 1.45000 -3.97293 4 8 8.60000 +1 1.55000 -2.03394 4 8 8.40000 +2 1.55000 -0.23194 4 8 8.40000 +3 1.60000 0.10000 4 8 6.80000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 3 1.40000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.76051 +1 2 2.29821 +2 2 1.47758 +3 1 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.37000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-14.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +5.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/MnAu_noncollinear/Mn.psp8 b/tests/MnAu_noncollinear/Mn.psp8 new file mode 100644 index 00000000..fff4cea7 --- /dev/null +++ b/tests/MnAu_noncollinear/Mn.psp8 @@ -0,0 +1,4873 @@ +Mn ONCVPSP-3.3.0 r_core= 1.41250 1.20960 1.61055 +25.0000 15.0000 180420 zatom,zion,pspd +8 11 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well +5.99000000 4.00000000 0.00000000 rchrg fchrg qchrg +2 3 2 0 nproj +3 1 extension_switch +4 2 0 nprojso +0 1.5606780255856E+00 9.2363377642983E+00 +1 0.0000000000000E+00 -6.7372387009546E-10 3.5680158827489E-10 +2 1.0000000000000E-02 1.1507287862545E-03 7.9817323249015E-02 +3 2.0000000000000E-02 2.2888243703770E-03 1.5947664220866E-01 +4 3.0000000000000E-02 3.4027689045797E-03 2.3881977270127E-01 +5 4.0000000000000E-02 4.4832591890267E-03 3.1768817833728E-01 +6 5.0000000000000E-02 5.5242740162316E-03 3.9592281322995E-01 +7 6.0000000000000E-02 6.5240940207651E-03 4.7336398703980E-01 +8 7.0000000000000E-02 7.4862589994057E-03 5.4985125937019E-01 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5.7600000000000E+00 2.3270655672495E-03 2.3269659065374E-03 0.0000000000000E+00 +578 5.7700000000000E+00 2.2950548665572E-03 2.2949562857229E-03 0.0000000000000E+00 +579 5.7800000000000E+00 2.2634836202219E-03 2.2633861088186E-03 0.0000000000000E+00 +580 5.7900000000000E+00 2.2323457938678E-03 2.2322493415272E-03 0.0000000000000E+00 +581 5.8000000000000E+00 2.2016354361190E-03 2.2015400325510E-03 0.0000000000000E+00 +582 5.8100000000000E+00 2.1713466774650E-03 2.1712523124575E-03 0.0000000000000E+00 +583 5.8200000000000E+00 2.1414737291395E-03 2.1413803925585E-03 0.0000000000000E+00 +584 5.8300000000000E+00 2.1120108820142E-03 2.1119185638034E-03 0.0000000000000E+00 +585 5.8400000000000E+00 2.0829525055059E-03 2.0828611956869E-03 0.0000000000000E+00 +586 5.8500000000000E+00 2.0542930464924E-03 2.0542027351641E-03 0.0000000000000E+00 +587 5.8600000000000E+00 2.0260270282711E-03 2.0259377056099E-03 0.0000000000000E+00 +588 5.8700000000000E+00 1.9981490494893E-03 1.9980607057486E-03 0.0000000000000E+00 +589 5.8800000000000E+00 1.9706537831140E-03 1.9705664086245E-03 0.0000000000000E+00 +590 5.8900000000000E+00 1.9435359754118E-03 1.9434495605806E-03 0.0000000000000E+00 +591 5.9000000000000E+00 1.9167904449408E-03 1.9167049802517E-03 0.0000000000000E+00 +592 5.9100000000000E+00 1.8904120815572E-03 1.8903275575703E-03 0.0000000000000E+00 +593 5.9200000000000E+00 1.8643958454263E-03 1.8643122527779E-03 0.0000000000000E+00 +594 5.9300000000000E+00 1.8387367660801E-03 1.8386540954821E-03 0.0000000000000E+00 +595 5.9400000000000E+00 1.8134299414399E-03 1.8133481836797E-03 0.0000000000000E+00 +596 5.9500000000000E+00 1.7884705368798E-03 1.7883896828204E-03 0.0000000000000E+00 +597 5.9600000000000E+00 1.7638537842995E-03 1.7637738248788E-03 0.0000000000000E+00 +598 5.9700000000000E+00 1.7395749812074E-03 1.7394959074379E-03 0.0000000000000E+00 +599 5.9800000000000E+00 1.7156294898167E-03 1.7155512927855E-03 0.0000000000000E+00 +600 5.9900000000000E+00 1.6920127361465E-03 1.6919354070148E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#relativistic version 3.3.0 09/16/2017 +# +#While it is not required under the terms of the GNU GPL, it is +#suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +#in any publication utilizing these pseudopotentials. +# +#Echo of input data for oncvpsp-3.3.0 +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Mn 25.00 3 4 4 both +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 5.00 +4 0 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.40000 -3.15534 4 7 8.20000 +1 1.20000 -1.99040 4 7 10.40000 +2 1.60000 -0.24712 4 7 9.80000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.96767 +1 2 1.94051 +2 2 0.99827 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.75000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-50.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + diff --git a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.inpt b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.inpt new file mode 100644 index 00000000..e595af64 --- /dev/null +++ b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.inpt @@ -0,0 +1,22 @@ +LATVEC_SCALE: 4.6 4.6 4.6 + +MESH_SPACING: 0.2 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.01 +TOL_SCF: 1e-6 + +SPIN_TYP: 2 +RHO_TRIGGER: 8 + +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker + +CALC_STRESS: 1 +MAXIT_SCF: 100 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.ion b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.ion new file mode 100644 index 00000000..235983bc --- /dev/null +++ b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.ion @@ -0,0 +1,17 @@ +ATOM_TYPE: Mn # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Mn.psp8 +COORD_FRAC: # coordinates follows +0 0 0 + +SPIN: +2.2 2.2 0 + +ATOM_TYPE: Au # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Au.psp8 +COORD_FRAC: # coordinates follows +0.45 0.55 0.45 + +SPIN: +0.7 0.7 0 diff --git a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout new file mode 100644 index 00000000..f6ecca99 --- /dev/null +++ b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refout @@ -0,0 +1,161 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:53:03 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 4.6 4.6 4.6 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 23 23 23 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.01 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 50 +CHEB_DEGREE: 35 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +PRECOND_KERKER_KTF_MAG: 1 +PRECOND_KERKER_THRESH_MAG: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 8 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: MnAu_noncollinear/temp_run/MnAu_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +4.600000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 4.600000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 4.600000000000000 +Volume: 9.7336000000E+01 (Bohr^3) +Density: 2.5879901886E+00 (amu/Bohr^3), 2.9000689541E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 4 +NP_BAND_PARAL: 4 +NP_DOMAIN_PARAL: 1 2 3 +NP_DOMAIN_PHI_PARAL: 3 3 3 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.2 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : MnAu_noncollinear/temp_run/MnAu_noncollinear.out +Total number of atom types : 2 +Total number of atoms : 2 +Total number of electrons : 34 +Atom type 1 (valence electrons) : Mn 15 +Pseudopotential : MnAu_noncollinear/Mn.psp8 +Atomic mass : 54.938044 +Pseudocharge radii of atom type 1 : 7.20 7.20 7.20 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Au 19 +Pseudopotential : MnAu_noncollinear/Au.psp8 +Atomic mass : 196.966569 +Pseudocharge radii of atom type 2 : 6.20 6.20 6.20 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 268.72 MB +Estimated memory per processor : 2.80 MB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.2770197217E+02 1.9920E+00, 1.3931E+00, 1.3845E+00, -6.9185E-03 1.613E-01 1.756 +2 -1.2832567316E+02 1.5710E+00, 1.0938E+00, 1.0714E+00, -2.7716E-02 1.091E-01 0.220 +3 -1.2767187097E+02 1.4472E+00, 1.0037E+00, 9.8010E-01, -2.9472E-02 1.002E-02 0.221 +4 -1.2787433893E+02 1.2890E+00, 8.8787E-01, 8.6456E-01, -2.9162E-02 4.816E-03 0.223 +5 -1.2798701295E+02 1.1210E+00, 7.6288E-01, 7.4352E-01, -2.6061E-02 1.318E-03 0.224 +6 -1.2797874954E+02 1.0739E+00, 7.2705E-01, 7.0985E-01, -2.4892E-02 5.442E-04 0.264 +7 -1.2797859548E+02 1.0022E+00, 6.7464E-01, 6.6031E-01, -2.5043E-02 5.185E-04 0.238 +8 -1.2797784749E+02 9.9199E-01, 6.6625E-01, 6.5347E-01, -2.5192E-02 8.562E-05 0.215 +9 -1.2797602017E+02 9.7573E-01, 6.5293E-01, 6.4331E-01, -2.4585E-02 1.220E-04 0.244 +10 -1.2797563713E+02 9.7175E-01, 6.4913E-01, 6.4117E-01, -2.4356E-02 3.596E-05 0.214 +11 -1.2797561176E+02 9.6856E-01, 6.4567E-01, 6.3993E-01, -2.3974E-02 2.389E-05 0.215 +12 -1.2797561842E+02 9.6670E-01, 6.4320E-01, 6.3965E-01, -2.3576E-02 1.354E-05 0.214 +13 -1.2797562892E+02 9.6510E-01, 6.4053E-01, 6.3994E-01, -2.3047E-02 1.309E-05 0.215 +14 -1.2797555263E+02 9.6492E-01, 6.3921E-01, 6.4098E-01, -2.2632E-02 3.794E-06 0.215 +15 -1.2797552198E+02 9.6477E-01, 6.3856E-01, 6.4143E-01, -2.2431E-02 1.201E-06 0.215 +16 -1.2797551534E+02 9.6460E-01, 6.3862E-01, 6.4112E-01, -2.2490E-02 1.510E-06 0.216 +17 -1.2797552224E+02 9.6452E-01, 6.3776E-01, 6.4187E-01, -2.2201E-02 1.668E-06 0.216 +18 -1.2797555299E+02 9.6471E-01, 6.3617E-01, 6.4373E-01, -2.1583E-02 2.861E-06 0.217 +19 -1.2797556733E+02 9.6471E-01, 6.3583E-01, 6.4410E-01, -2.1449E-02 1.070E-06 0.215 +20 -1.2797556614E+02 9.6437E-01, 6.3707E-01, 6.4236E-01, -2.1975E-02 3.298E-06 0.216 +21 -1.2797556074E+02 9.6429E-01, 6.3630E-01, 6.4299E-01, -2.1722E-02 1.677E-06 0.216 +22 -1.2797555934E+02 9.6433E-01, 6.3804E-01, 6.4132E-01, -2.2342E-02 2.472E-06 0.215 +23 -1.2797556010E+02 9.6434E-01, 6.3484E-01, 6.4450E-01, -2.1178E-02 4.582E-06 0.217 +24 -1.2797556194E+02 9.6412E-01, 6.3190E-01, 6.4714E-01, -2.0163E-02 3.944E-06 0.215 +25 -1.2797556019E+02 9.6405E-01, 6.2970E-01, 6.4922E-01, -1.9362E-02 3.000E-06 0.216 +26 -1.2797555802E+02 9.6398E-01, 6.2886E-01, 6.4997E-01, -1.9052E-02 1.434E-06 0.240 +27 -1.2797555405E+02 9.6399E-01, 6.2826E-01, 6.5058E-01, -1.8814E-02 9.108E-07 0.218 +Total number of SCF: 27 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.2797555405E+02 (Ha/atom) +Total free energy : -2.5595110809E+02 (Ha) +Band structure energy : -4.1954932412E+00 (Ha) +Exchange correlation energy : -4.4717671703E+01 (Ha) +Self and correction energy : -3.3418908239E+02 (Ha) +-Entropy*kb*T : -2.2237643644E-03 (Ha) +Fermi level : 1.1661758530E+00 (Ha) +RMS force : 1.3292957871E-01 (Ha/Bohr) +Maximum force : 1.3292957871E-01 (Ha/Bohr) +Time for force calculation : 0.049 (sec) +Pressure : 6.9889888365E+02 (GPa) +Maximum stress : 6.9990727842E+02 (GPa) +Time for stress calculation : 0.087 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 7.908 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refstatic b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refstatic new file mode 100644 index 00000000..8a41ba89 --- /dev/null +++ b/tests/MnAu_noncollinear/high_accuracy/MnAu_noncollinear.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Mn: + 0.0000000000 0.0000000000 0.0000000000 +Fractional coordinates of Au: + 0.4500000000 0.5500000000 0.4500000000 +Total free energy (Ha): -2.559511080911797E+02 +Atomic forces (Ha/Bohr): + -7.7624669548E-02 7.9069662641E-02 -7.3434814794E-02 + 7.7624669548E-02 -7.9069662641E-02 7.3434814794E-02 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + 3.7834935639E-01 4.0260751232E-01 -1.2140011334E-03 + 6.9849151630E-02 6.5245849221E-02 -1.1038805889E-02 +Stress (GPa): + -6.9840277992E+02 4.6667180572E+01 -4.9140652275E+01 + 4.6667180572E+01 -6.9990727842E+02 4.7715237001E+01 + -4.9140652275E+01 4.7715237001E+01 -6.9838659260E+02 diff --git a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.inpt b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.inpt new file mode 100644 index 00000000..86193016 --- /dev/null +++ b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.inpt @@ -0,0 +1,23 @@ +LATVEC_SCALE: 4.6 4.6 4.6 + +MESH_SPACING: 0.4 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +EXCHANGE_CORRELATION: GGA_PBE +ELEC_TEMP_TYPE: gaussian +SMEARING: 0.01 +TOL_SCF: 1e-6 + +SPIN_TYP: 2 + +RHO_TRIGGER: 8 + +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker + +CALC_STRESS: 1 +MAXIT_SCF: 100 +FIX_RAND: 1 \ No newline at end of file diff --git a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.ion b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.ion new file mode 100644 index 00000000..235983bc --- /dev/null +++ b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.ion @@ -0,0 +1,17 @@ +ATOM_TYPE: Mn # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Mn.psp8 +COORD_FRAC: # coordinates follows +0 0 0 + +SPIN: +2.2 2.2 0 + +ATOM_TYPE: Au # atom type followed with valence charge +N_TYPE_ATOM: 1 # number of atoms of this type +PSEUDO_POT: ../Au.psp8 +COORD_FRAC: # coordinates follows +0.45 0.55 0.45 + +SPIN: +0.7 0.7 0 diff --git a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout new file mode 100644 index 00000000..14bcd3ac --- /dev/null +++ b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refout @@ -0,0 +1,164 @@ +*************************************************************************** +* SPARC (version Aug 01, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Tue Sep 5 16:49:50 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 4.6 4.6 4.6 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +FD_GRID: 12 12 12 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 2 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 2 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.01 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 50 +CHEB_DEGREE: 21 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: kerker +TOL_PRECOND: 1.47E-04 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +PRECOND_KERKER_KTF_MAG: 1 +PRECOND_KERKER_THRESH_MAG: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_PARAMETER_MAG: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 8 +NUM_CHEFSI: 1 +FIX_RAND: 1 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: MnAu_noncollinear/temp_run/MnAu_noncollinear +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +4.600000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 4.600000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 4.600000000000000 +Volume: 9.7336000000E+01 (Bohr^3) +Density: 2.5879901886E+00 (amu/Bohr^3), 2.9000689541E+01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 4 +NP_BAND_PARAL: 12 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 2 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.383333 (Bohr) +Number of symmetry adapted k-points: 4 +Output printed to : MnAu_noncollinear/temp_run/MnAu_noncollinear.out +Total number of atom types : 2 +Total number of atoms : 2 +Total number of electrons : 34 +Atom type 1 (valence electrons) : Mn 15 +Pseudopotential : MnAu_noncollinear/Mn.psp8 +Atomic mass : 54.938044 +Pseudocharge radii of atom type 1 : 8.43 8.43 8.43 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Au 19 +Pseudopotential : MnAu_noncollinear/Au.psp8 +Atomic mass : 196.966569 +Pseudocharge radii of atom type 2 : 7.28 7.28 7.28 (x, y, z dir) +Number of atoms of type 2 : 1 +Estimated total memory usage : 38.17 MB +Estimated memory per processor : 814.38 kB +====================================================================================================================== + Self Consistent Field (SCF#1) +====================================================================================================================== +Iteration Free Energy (Ha/atom) Magnetization (tot,x,y,z) SCF Error Timing (sec) +1 -1.2763042721E+02 1.9865E+00, 1.3858E+00, 1.3828E+00, -8.3878E-04 1.758E-01 0.307 +2 -1.2848288115E+02 1.5781E+00, 1.1005E+00, 1.0758E+00, -2.7627E-02 1.228E-01 0.047 +3 -1.2764909752E+02 1.4531E+00, 1.0100E+00, 9.8310E-01, -3.3034E-02 8.596E-03 0.039 +4 -1.2785836601E+02 1.2906E+00, 8.9130E-01, 8.6406E-01, -3.4162E-02 4.879E-03 0.038 +5 -1.2797157182E+02 1.1137E+00, 7.5966E-01, 7.3582E-01, -3.1697E-02 1.220E-03 0.038 +6 -1.2796140967E+02 1.0708E+00, 7.2693E-01, 7.0466E-01, -3.0956E-02 3.816E-04 0.038 +7 -1.2796517905E+02 9.7725E-01, 6.5913E-01, 6.3810E-01, -3.3565E-02 6.486E-04 0.039 +8 -1.2796342254E+02 9.7615E-01, 6.5726E-01, 6.3752E-01, -3.3744E-02 1.303E-04 0.038 +9 -1.2796038421E+02 9.6551E-01, 6.4868E-01, 6.3043E-01, -3.4342E-02 1.076E-04 0.039 +10 -1.2796042105E+02 9.6045E-01, 6.4457E-01, 6.2697E-01, -3.4902E-02 5.508E-05 0.038 +11 -1.2796037410E+02 9.5583E-01, 6.4058E-01, 6.2403E-01, -3.5513E-02 3.193E-05 0.038 +12 -1.2796062193E+02 9.5160E-01, 6.3663E-01, 6.2160E-01, -3.6359E-02 2.862E-05 0.037 +13 -1.2796063105E+02 9.5055E-01, 6.3509E-01, 6.2149E-01, -3.7103E-02 1.299E-05 0.038 +14 -1.2796049731E+02 9.5051E-01, 6.3463E-01, 6.2186E-01, -3.7543E-02 2.426E-06 0.037 +15 -1.2796051396E+02 9.5011E-01, 6.3384E-01, 6.2203E-01, -3.8068E-02 3.211E-06 0.037 +16 -1.2796049305E+02 9.5031E-01, 6.3341E-01, 6.2274E-01, -3.8678E-02 1.869E-06 0.038 +17 -1.2796049000E+02 9.5006E-01, 6.3215E-01, 6.2359E-01, -3.9818E-02 2.581E-06 0.037 +18 -1.2796050142E+02 9.4979E-01, 6.3013E-01, 6.2513E-01, -4.1717E-02 3.391E-06 0.037 +19 -1.2796049370E+02 9.4986E-01, 6.2888E-01, 6.2643E-01, -4.3076E-02 2.173E-06 0.037 +20 -1.2796048902E+02 9.4992E-01, 6.3012E-01, 6.2534E-01, -4.1836E-02 2.279E-06 0.038 +21 -1.2796049260E+02 9.4993E-01, 6.2872E-01, 6.2669E-01, -4.3290E-02 2.610E-06 0.037 +22 -1.2796049560E+02 9.4995E-01, 6.2773E-01, 6.2764E-01, -4.4313E-02 1.584E-06 0.038 +23 -1.2796049729E+02 9.4994E-01, 6.2693E-01, 6.2839E-01, -4.5128E-02 1.243E-06 0.038 +24 -1.2796049665E+02 9.4994E-01, 6.2548E-01, 6.2976E-01, -4.6610E-02 2.331E-06 0.037 +25 -1.2796049607E+02 9.4994E-01, 6.2456E-01, 6.3061E-01, -4.7540E-02 1.415E-06 0.037 +26 -1.2796049598E+02 9.4993E-01, 6.2341E-01, 6.3169E-01, -4.8708E-02 1.805E-06 0.037 +27 -1.2796049598E+02 9.4993E-01, 6.2202E-01, 6.3297E-01, -5.0101E-02 2.151E-06 0.038 +28 -1.2796049570E+02 9.4993E-01, 6.2030E-01, 6.3455E-01, -5.1817E-02 2.653E-06 0.040 +29 -1.2796049550E+02 9.4992E-01, 6.1912E-01, 6.3562E-01, -5.2975E-02 1.765E-06 0.038 +30 -1.2796049528E+02 9.4992E-01, 6.1953E-01, 6.3523E-01, -5.2569E-02 9.044E-07 0.036 +Total number of SCF: 30 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -1.2796049528E+02 (Ha/atom) +Total free energy : -2.5592099056E+02 (Ha) +Band structure energy : -4.0276029787E+00 (Ha) +Exchange correlation energy : -4.4750249114E+01 (Ha) +Self and correction energy : -3.3417365466E+02 (Ha) +-Entropy*kb*T : -2.2390479739E-03 (Ha) +Fermi level : 1.1647532895E+00 (Ha) +RMS force : 1.3621209319E-01 (Ha/Bohr) +Maximum force : 1.3621209319E-01 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 4.8473897460E+02 (GPa) +Maximum stress : 4.8556018188E+02 (GPa) +Time for stress calculation : 0.072 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1.644 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refstatic b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refstatic new file mode 100644 index 00000000..1fc1a4ca --- /dev/null +++ b/tests/MnAu_noncollinear/standard/MnAu_noncollinear.refstatic @@ -0,0 +1,18 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Mn: + 0.0000000000 0.0000000000 0.0000000000 +Fractional coordinates of Au: + 0.4500000000 0.5500000000 0.4500000000 +Total free energy (Ha): -2.559209905582205E+02 +Atomic forces (Ha/Bohr): + -7.8997782692E-02 8.1437501486E-02 -7.5372528245E-02 + 7.8997782692E-02 -8.1437501486E-02 7.5372528245E-02 +Atomic magnetization along X,Y,Z-dir within Radius 2 Bohr: (Bohr magneton) + 3.1331181493E-01 3.2952034973E-01 -1.9703020466E-02 + 6.6226464074E-02 6.0704437996E-02 -9.5823279179E-03 +Stress (GPa): + -4.8427196514E+02 4.7578185877E+01 -4.9835336506E+01 + 4.7578185877E+01 -4.8556018188E+02 4.8440452435E+01 + -4.9835336506E+01 4.8440452435E+01 -4.8438477678E+02 diff --git a/tests/MoS2/high_accuracy_orientation1/MoS2.refout b/tests/MoS2/high_accuracy_orientation1/MoS2.refout index 3dbc2b18..75f77b12 100644 --- a/tests/MoS2/high_accuracy_orientation1/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:10:41 2023 * +* Start time: Tue Sep 5 13:46:08 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -3.049999999999999 5.286260000000000 0.000000000000000 0.000000000000000 0.000000000000000 30.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,56 +81,60 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.54 7.54 7.44 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.54 7.54 7.44 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 5.97 GB -Estimated memory per processor : 63.71 MB +Estimated total memory usage : 7.11 GB +Estimated memory per processor : 75.79 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0508466043E+01 2.375E-01 17.436 -2 -3.0510981646E+01 6.182E-01 5.434 -3 -3.0681594405E+01 3.331E-01 7.462 -4 -3.0715306286E+01 8.461E-02 5.432 -5 -3.0713774382E+01 8.944E-02 5.263 -6 -3.0717451856E+01 2.353E-02 5.277 -7 -3.0717312739E+01 1.681E-02 4.984 -8 -3.0717482022E+01 9.891E-03 5.198 -9 -3.0717562614E+01 2.515E-03 5.054 -10 -3.0717564719E+01 4.840E-04 4.850 -11 -3.0717564846E+01 1.441E-04 4.507 -12 -3.0717564879E+01 8.848E-05 4.337 -13 -3.0717565004E+01 2.033E-05 4.357 -14 -3.0717564943E+01 1.139E-05 4.220 -15 -3.0717564891E+01 4.587E-06 4.133 -16 -3.0717564941E+01 3.237E-06 4.037 -17 -3.0717564928E+01 9.877E-07 4.118 -Total number of SCF: 17 +1 -3.0508370519E+01 2.376E-01 15.375 +2 -3.0510992357E+01 6.182E-01 4.772 +3 -3.0681573858E+01 3.335E-01 4.674 +4 -3.0715301928E+01 8.445E-02 4.742 +5 -3.0713590068E+01 9.165E-02 4.555 +6 -3.0716735389E+01 3.974E-02 4.727 +7 -3.0717551901E+01 7.187E-03 4.562 +8 -3.0717544810E+01 4.387E-03 4.487 +9 -3.0717563437E+01 2.507E-03 4.200 +10 -3.0717564629E+01 5.715E-04 4.124 +11 -3.0717564810E+01 2.966E-04 4.115 +12 -3.0717564970E+01 3.058E-05 3.999 +13 -3.0717564823E+01 1.430E-05 3.873 +14 -3.0717564880E+01 4.962E-06 3.638 +15 -3.0717564921E+01 2.411E-06 3.624 +16 -3.0717564982E+01 2.103E-06 3.533 +17 -3.0717564925E+01 1.634E-06 3.618 +18 -3.0717564995E+01 1.091E-06 3.515 +19 -3.0717565010E+01 9.092E-07 3.496 +Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717564928E+01 (Ha/atom) -Total free energy : -9.2152694783E+01 (Ha) -Band structure energy : -2.1019085969E+01 (Ha) -Exchange correlation energy : -1.6407925284E+01 (Ha) +Free energy per atom : -3.0717565010E+01 (Ha/atom) +Total free energy : -9.2152695031E+01 (Ha) +Band structure energy : -2.1019102493E+01 (Ha) +Exchange correlation energy : -1.6407925199E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5817903624E-10 (Ha) -Fermi level : -1.8535519814E-01 (Ha) -RMS force : 7.8466500418E-02 (Ha/Bohr) -Maximum force : 1.1614662783E-01 (Ha/Bohr) -Time for force calculation : 0.123 (sec) -Maximum stress : 1.7188169662E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6856446980E+00 (GPa) -Time for stress calculation : 0.268 (sec) +-Entropy*kb*T : -1.5824548488E-10 (Ha) +Fermi level : -1.8536664808E-01 (Ha) +RMS force : 7.8465372592E-02 (Ha/Bohr) +Maximum force : 1.1614478591E-01 (Ha/Bohr) +Time for force calculation : 0.108 (sec) +Maximum stress : 1.7188479071E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6856750418E+00 (GPa) +Time for stress calculation : 0.234 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 99.249 sec +Total walltime : 91.899 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic index 0cb2965c..78903ea9 100644 --- a/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation1/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269478255701E+01 +Total free energy (Ha): -9.215269503058992E+01 Atomic forces (Ha/Bohr): - -2.3549607852E-02 3.9022188279E-02 1.0683035125E-01 - 1.2525138098E-02 -1.1075493150E-02 -6.8721518636E-02 - 1.1024469754E-02 -2.7946695129E-02 -3.8108832610E-02 + -2.3549511190E-02 3.9022178523E-02 1.0682837357E-01 + 1.2525048230E-02 -1.1075620125E-02 -6.8721989997E-02 + 1.1024462960E-02 -2.7946558397E-02 -3.8106383577E-02 Stress (Ha/Bohr**2): - 2.5688015555E-04 -7.7711153257E-05 - -7.7711153257E-05 1.7188169662E-03 + 2.5690539372E-04 -7.7703412591E-05 + -7.7703412591E-05 1.7188479071E-03 Stress equiv. to all periodic (GPa): - 2.5192250295E-01 -7.6211368659E-02 - -7.6211368659E-02 1.6856446980E+00 + 2.5194725404E-01 -7.6203777384E-02 + -7.6203777384E-02 1.6856750418E+00 diff --git a/tests/MoS2/high_accuracy_orientation2/MoS2.refout b/tests/MoS2/high_accuracy_orientation2/MoS2.refout index d1504a69..bdc5d82d 100644 --- a/tests/MoS2/high_accuracy_orientation2/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:12:23 2023 * +* Start time: Tue Sep 5 13:47:42 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 6.100000000000000 0.000000000000000 0.000000000000000 -3.049999999999999 5.286260000000000 0.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,58 +81,61 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.44 7.54 7.54 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.44 7.54 7.54 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 5.97 GB -Estimated memory per processor : 63.71 MB +Estimated total memory usage : 7.11 GB +Estimated memory per processor : 75.79 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0522486194E+01 2.321E-01 17.851 -2 -3.0489049283E+01 6.831E-01 5.367 -3 -3.0691150568E+01 2.174E-01 5.366 -4 -3.0715020904E+01 7.190E-02 5.262 -5 -3.0713684441E+01 9.230E-02 5.112 -6 -3.0717163039E+01 1.450E-02 5.172 -7 -3.0717532739E+01 1.204E-02 5.009 -8 -3.0717561659E+01 2.420E-03 4.960 -9 -3.0717563533E+01 2.058E-03 4.853 -10 -3.0717564553E+01 9.687E-04 4.757 -11 -3.0717564771E+01 3.141E-04 4.662 -12 -3.0717564946E+01 1.504E-04 4.601 -13 -3.0717564893E+01 2.095E-05 4.741 -14 -3.0717564875E+01 1.360E-05 4.423 -15 -3.0717564921E+01 5.624E-06 4.249 -16 -3.0717564947E+01 3.627E-06 4.271 -17 -3.0717564876E+01 1.663E-06 4.194 -18 -3.0717564861E+01 1.325E-06 4.186 -19 -3.0717564901E+01 7.877E-07 4.200 -Total number of SCF: 19 +1 -3.0522370842E+01 2.323E-01 15.768 +2 -3.0488994823E+01 6.831E-01 4.591 +3 -3.0691150871E+01 2.178E-01 4.569 +4 -3.0715011595E+01 7.220E-02 4.460 +5 -3.0713613597E+01 9.318E-02 4.391 +6 -3.0717166393E+01 1.500E-02 4.260 +7 -3.0717524248E+01 1.391E-02 5.882 +8 -3.0717560220E+01 3.671E-03 4.004 +9 -3.0717563712E+01 1.780E-03 5.695 +10 -3.0717564537E+01 7.772E-04 4.000 +11 -3.0717564767E+01 1.619E-04 4.006 +12 -3.0717564981E+01 7.063E-05 3.970 +13 -3.0717564854E+01 2.983E-05 3.788 +14 -3.0717564911E+01 7.738E-06 3.744 +15 -3.0717564937E+01 2.315E-05 3.579 +16 -3.0717564911E+01 4.123E-06 3.636 +17 -3.0717564855E+01 2.225E-06 3.614 +18 -3.0717564906E+01 2.178E-06 3.505 +19 -3.0717564867E+01 1.665E-06 3.568 +20 -3.0717564915E+01 9.170E-07 3.624 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717564901E+01 (Ha/atom) -Total free energy : -9.2152694702E+01 (Ha) -Band structure energy : -2.1019087101E+01 (Ha) -Exchange correlation energy : -1.6407925333E+01 (Ha) +Free energy per atom : -3.0717564915E+01 (Ha/atom) +Total free energy : -9.2152694746E+01 (Ha) +Band structure energy : -2.1019118886E+01 (Ha) +Exchange correlation energy : -1.6407924925E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5834195992E-10 (Ha) -Fermi level : -1.8537679296E-01 (Ha) -RMS force : 7.8466011167E-02 (Ha/Bohr) -Maximum force : 1.1614574073E-01 (Ha/Bohr) -Time for force calculation : 0.124 (sec) -Maximum stress : 4.6654938464E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5754522562E+00 (GPa) -Time for stress calculation : 0.263 (sec) +-Entropy*kb*T : -1.5844236707E-10 (Ha) +Fermi level : -1.8538881712E-01 (Ha) +RMS force : 7.8465673916E-02 (Ha/Bohr) +Maximum force : 1.1614540652E-01 (Ha/Bohr) +Time for force calculation : 0.137 (sec) +Maximum stress : 4.6655234709E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5754813090E+00 (GPa) +Time for stress calculation : 0.226 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 105.981 sec +Total walltime : 96.817 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic index 730653bd..d50f123b 100644 --- a/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation2/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269470182396E+01 +Total free energy (Ha): -9.215269474560114E+01 Atomic forces (Ha/Bohr): - -2.3549156524E-02 3.9022317133E-02 1.0682943921E-01 - 1.2525079878E-02 -1.1075737699E-02 -6.8722932816E-02 - 1.1024076646E-02 -2.7946579433E-02 -3.8106506393E-02 + -2.3549421392E-02 3.9021801621E-02 1.0682920578E-01 + 1.2525446406E-02 -1.1075402817E-02 -6.8720895876E-02 + 1.1023974986E-02 -2.7946398804E-02 -3.8108309900E-02 Stress (Ha/Bohr**2): - 1.7189032381E-03 -1.0457304634E-03 - -1.0457304634E-03 4.6654938464E-03 + 1.7188755706E-03 -1.0456959273E-03 + -1.0456959273E-03 4.6655234709E-03 Stress equiv. to all periodic (GPa): - 1.6857293050E+00 -1.0255484126E+00 - -1.0255484126E+00 4.5754522562E+00 + 1.6857021714E+00 -1.0255145430E+00 + -1.0255145430E+00 4.5754813090E+00 diff --git a/tests/MoS2/high_accuracy_orientation3/MoS2.refout b/tests/MoS2/high_accuracy_orientation3/MoS2.refout index 267e05f7..9fafb224 100644 --- a/tests/MoS2/high_accuracy_orientation3/MoS2.refout +++ b/tests/MoS2/high_accuracy_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:14:10 2023 * +* Start time: Tue Sep 5 13:49:21 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 0.000000000000000 30.000000000000000 6.100000000000000 0.000000000000000 0.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,57 +81,59 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.54 7.44 7.54 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.54 7.44 7.54 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 5.97 GB -Estimated memory per processor : 63.71 MB +Estimated total memory usage : 7.11 GB +Estimated memory per processor : 75.79 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0543722046E+01 2.195E-01 17.422 -2 -3.0491589161E+01 6.974E-01 5.344 -3 -3.0694641580E+01 1.769E-01 5.210 -4 -3.0715927823E+01 5.350E-02 5.109 -5 -3.0714020358E+01 9.175E-02 4.991 -6 -3.0717051602E+01 3.351E-02 5.019 -7 -3.0717555966E+01 3.449E-03 4.932 -8 -3.0717559335E+01 3.998E-03 4.746 -9 -3.0717564522E+01 1.176E-03 4.693 -10 -3.0717564611E+01 7.162E-04 4.474 -11 -3.0717564766E+01 3.734E-04 4.678 -12 -3.0717564979E+01 4.138E-05 4.508 -13 -3.0717564915E+01 1.045E-05 4.207 -14 -3.0717564808E+01 4.097E-06 4.227 -15 -3.0717564863E+01 2.315E-06 4.071 -16 -3.0717564866E+01 1.847E-06 4.060 -17 -3.0717564933E+01 1.394E-06 3.949 -18 -3.0717564883E+01 9.426E-07 4.031 +1 -3.0543598072E+01 2.196E-01 15.175 +2 -3.0491515215E+01 6.974E-01 4.600 +3 -3.0694656935E+01 1.770E-01 4.469 +4 -3.0715926716E+01 5.364E-02 4.384 +5 -3.0714041945E+01 9.173E-02 4.267 +6 -3.0717039074E+01 3.365E-02 4.405 +7 -3.0717556055E+01 3.655E-03 4.241 +8 -3.0717557866E+01 3.984E-03 4.176 +9 -3.0717564315E+01 1.382E-03 3.951 +10 -3.0717564589E+01 9.550E-04 3.996 +11 -3.0717564804E+01 2.501E-04 3.854 +12 -3.0717564983E+01 2.990E-05 3.786 +13 -3.0717564973E+01 8.953E-06 3.597 +14 -3.0717564836E+01 4.492E-06 3.608 +15 -3.0717564911E+01 3.890E-06 3.495 +16 -3.0717564863E+01 3.885E-06 3.595 +17 -3.0717564932E+01 2.019E-06 3.546 +18 -3.0717564943E+01 5.985E-07 3.529 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717564883E+01 (Ha/atom) -Total free energy : -9.2152694648E+01 (Ha) -Band structure energy : -2.1019092142E+01 (Ha) -Exchange correlation energy : -1.6407925479E+01 (Ha) +Free energy per atom : -3.0717564943E+01 (Ha/atom) +Total free energy : -9.2152694830E+01 (Ha) +Band structure energy : -2.1019115535E+01 (Ha) +Exchange correlation energy : -1.6407925441E+01 (Ha) Self and correction energy : -1.7623022617E+02 (Ha) --Entropy*kb*T : -1.5834502957E-10 (Ha) -Fermi level : -1.8537697949E-01 (Ha) -RMS force : 7.8467296176E-02 (Ha/Bohr) -Maximum force : 1.1614776644E-01 (Ha/Bohr) -Time for force calculation : 0.124 (sec) -Maximum stress : 4.6654871508E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5754456899E+00 (GPa) -Time for stress calculation : 0.267 (sec) +-Entropy*kb*T : -1.5844647791E-10 (Ha) +Fermi level : -1.8538866730E-01 (Ha) +RMS force : 7.8465704686E-02 (Ha/Bohr) +Maximum force : 1.1614526729E-01 (Ha/Bohr) +Time for force calculation : 0.110 (sec) +Maximum stress : 4.6654285873E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5753882566E+00 (GPa) +Time for stress calculation : 0.227 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 98.495 sec +Total walltime : 84.711 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic b/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic index 0f3cbdef..30746237 100644 --- a/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic +++ b/tests/MoS2/high_accuracy_orientation3/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215269464849656E+01 +Total free energy (Ha): -9.215269483015351E+01 Atomic forces (Ha/Bohr): - -2.3549407157E-02 3.9022419360E-02 1.0683154898E-01 - 1.2524953976E-02 -1.1075617394E-02 -6.8722932419E-02 - 1.1024453181E-02 -2.7946801965E-02 -3.8108616566E-02 + -2.3549347207E-02 3.9022381417E-02 1.0682885897E-01 + 1.2524964350E-02 -1.1075671976E-02 -6.8722374571E-02 + 1.1024382856E-02 -2.7946709442E-02 -3.8106484397E-02 Stress (Ha/Bohr**2): - 2.5689545057E-04 -5.1198313370E-04 - -5.1198313370E-04 4.6654871508E-03 + 2.5688609790E-04 -5.1199182222E-04 + -5.1199182222E-04 4.6654285873E-03 Stress equiv. to all periodic (GPa): - 2.5193750278E-01 -5.0210212709E-01 - -5.0210212709E-01 4.5754456899E+00 + 2.5192833062E-01 -5.0211064793E-01 + -5.0211064793E-01 4.5753882566E+00 diff --git a/tests/MoS2/standard_orientation1/MoS2.refout b/tests/MoS2/standard_orientation1/MoS2.refout index b5df2c59..3127f6e9 100644 --- a/tests/MoS2/standard_orientation1/MoS2.refout +++ b/tests/MoS2/standard_orientation1/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:20:18 2023 * +* Start time: Tue Sep 5 11:55:40 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -3.049999999999999 5.286260000000000 0.000000000000000 0.000000000000000 0.000000000000000 30.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,56 +81,59 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.67 7.68 7.60 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.67 7.68 7.60 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 1.33 GB -Estimated memory per processor : 28.32 MB +Estimated total memory usage : 886.66 MB +Estimated memory per processor : 18.47 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0596506630E+01 2.192E-01 5.742 -2 -3.0210947399E+01 8.861E-01 1.725 -3 -3.0650645919E+01 3.349E-01 1.693 -4 -3.0714055073E+01 8.828E-02 1.686 -5 -3.0715806772E+01 5.281E-02 1.620 -6 -3.0717449359E+01 1.470E-02 1.633 -7 -3.0717530255E+01 7.823E-03 1.655 -8 -3.0717554192E+01 3.953E-03 1.561 -9 -3.0717557134E+01 3.851E-04 1.565 -10 -3.0717557099E+01 9.447E-05 1.485 -11 -3.0717557284E+01 2.240E-05 1.446 -12 -3.0717557211E+01 1.139E-05 1.379 -13 -3.0717557191E+01 2.877E-06 1.382 -14 -3.0717557167E+01 6.969E-06 1.367 -15 -3.0717557140E+01 1.591E-06 1.372 -16 -3.0717557134E+01 1.125E-06 1.324 -17 -3.0717557183E+01 7.680E-07 1.313 -Total number of SCF: 17 +1 -3.0596450565E+01 2.192E-01 5.387 +2 -3.0210862398E+01 8.861E-01 1.629 +3 -3.0650560414E+01 3.351E-01 1.595 +4 -3.0714045721E+01 8.843E-02 1.563 +5 -3.0715790575E+01 5.312E-02 1.528 +6 -3.0717448663E+01 1.467E-02 1.516 +7 -3.0717528196E+01 8.082E-03 1.524 +8 -3.0717553812E+01 4.109E-03 1.454 +9 -3.0717557062E+01 5.541E-04 1.500 +10 -3.0717556967E+01 3.713E-04 1.403 +11 -3.0717557289E+01 2.828E-05 1.438 +12 -3.0717557236E+01 1.363E-05 1.279 +13 -3.0717557171E+01 2.821E-06 1.286 +14 -3.0717557107E+01 1.130E-06 1.265 +15 -3.0717557114E+01 2.176E-06 1.269 +16 -3.0717557161E+01 1.964E-06 1.237 +17 -3.0717557180E+01 1.493E-06 1.262 +18 -3.0717557172E+01 9.636E-07 1.249 +Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557183E+01 (Ha/atom) -Total free energy : -9.2152671549E+01 (Ha) -Band structure energy : -2.1019151067E+01 (Ha) -Exchange correlation energy : -1.6407922836E+01 (Ha) +Free energy per atom : -3.0717557172E+01 (Ha/atom) +Total free energy : -9.2152671517E+01 (Ha) +Band structure energy : -2.1019179380E+01 (Ha) +Exchange correlation energy : -1.6407922501E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4081985080E-10 (Ha) -Fermi level : -1.8382898828E-01 (Ha) -RMS force : 7.8467056661E-02 (Ha/Bohr) -Maximum force : 1.1614772601E-01 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Maximum stress : 1.7160274864E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6829090538E+00 (GPa) -Time for stress calculation : 0.137 (sec) +-Entropy*kb*T : -3.4018900200E-10 (Ha) +Fermi level : -1.8383226514E-01 (Ha) +RMS force : 7.8466030697E-02 (Ha/Bohr) +Maximum force : 1.1614624293E-01 (Ha/Bohr) +Time for force calculation : 0.056 (sec) +Maximum stress : 1.7159850477E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 1.6828674341E+00 (GPa) +Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 31.297 sec +Total walltime : 30.123 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation1/MoS2.refstatic b/tests/MoS2/standard_orientation1/MoS2.refstatic index f438c355..551015ca 100644 --- a/tests/MoS2/standard_orientation1/MoS2.refstatic +++ b/tests/MoS2/standard_orientation1/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267154859804E+01 +Total free energy (Ha): -9.215267151681600E+01 Atomic forces (Ha/Bohr): - -2.3548870473E-02 3.9021524159E-02 1.0683195032E-01 - 1.2524721110E-02 -1.1075375149E-02 -6.8720414917E-02 - 1.1024149362E-02 -2.7946149011E-02 -3.8111535406E-02 + -2.3548977644E-02 3.9021831664E-02 1.0683020197E-01 + 1.2524814968E-02 -1.1075466505E-02 -6.8718374352E-02 + 1.1024162677E-02 -2.7946365159E-02 -3.8111827618E-02 Stress (Ha/Bohr**2): - 2.4915169398E-04 -7.3417667907E-05 - -7.3417667907E-05 1.7160274864E-03 + 2.4913116922E-04 -7.3423039640E-05 + -7.3423039640E-05 1.7159850477E-03 Stress equiv. to all periodic (GPa): - 2.4434319665E-01 -7.2000745330E-02 - -7.2000745330E-02 1.6829090538E+00 + 2.4432306801E-01 -7.2006013391E-02 + -7.2006013391E-02 1.6828674341E+00 diff --git a/tests/MoS2/standard_orientation2/MoS2.refout b/tests/MoS2/standard_orientation2/MoS2.refout index b940c28d..de08aa36 100644 --- a/tests/MoS2/standard_orientation2/MoS2.refout +++ b/tests/MoS2/standard_orientation2/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:20:52 2023 * +* Start time: Tue Sep 5 11:56:14 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 6.100000000000000 0.000000000000000 0.000000000000000 -3.049999999999999 5.286260000000000 0.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,55 +81,57 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.60 7.67 7.68 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.60 7.67 7.68 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 1.33 GB -Estimated memory per processor : 28.32 MB +Estimated total memory usage : 886.66 MB +Estimated memory per processor : 18.47 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0589205150E+01 2.489E-01 5.948 -2 -3.0149149369E+01 9.137E-01 1.776 -3 -3.0656393276E+01 3.202E-01 1.770 -4 -3.0714333766E+01 8.933E-02 1.754 -5 -3.0713746591E+01 9.522E-02 1.649 -6 -3.0717425834E+01 1.615E-02 1.723 -7 -3.0717483175E+01 1.100E-02 4.602 -8 -3.0717555686E+01 2.612E-03 1.615 -9 -3.0717557125E+01 6.526E-04 1.605 -10 -3.0717556995E+01 2.689E-04 1.566 -11 -3.0717557237E+01 2.132E-05 1.526 -12 -3.0717557268E+01 1.489E-05 1.495 -13 -3.0717557127E+01 4.384E-06 1.421 -14 -3.0717557137E+01 3.852E-06 1.440 -15 -3.0717557144E+01 1.276E-06 1.402 -16 -3.0717557186E+01 6.782E-07 1.383 +1 -3.0589161449E+01 2.489E-01 5.416 +2 -3.0149048208E+01 9.139E-01 1.640 +3 -3.0656244746E+01 3.207E-01 1.595 +4 -3.0714335167E+01 8.928E-02 1.571 +5 -3.0713736034E+01 9.551E-02 1.485 +6 -3.0717420329E+01 1.651E-02 1.535 +7 -3.0717476405E+01 1.164E-02 1.531 +8 -3.0717555379E+01 2.792E-03 1.461 +9 -3.0717557122E+01 6.696E-04 1.483 +10 -3.0717556783E+01 7.453E-04 1.431 +11 -3.0717557295E+01 1.905E-05 1.417 +12 -3.0717557272E+01 1.516E-05 1.338 +13 -3.0717557149E+01 6.790E-06 1.287 +14 -3.0717557149E+01 5.692E-06 1.279 +15 -3.0717557163E+01 1.268E-06 1.275 +16 -3.0717557173E+01 5.535E-07 1.308 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557186E+01 (Ha/atom) -Total free energy : -9.2152671559E+01 (Ha) -Band structure energy : -2.1019166272E+01 (Ha) -Exchange correlation energy : -1.6407922575E+01 (Ha) +Free energy per atom : -3.0717557173E+01 (Ha/atom) +Total free energy : -9.2152671520E+01 (Ha) +Band structure energy : -2.1019177574E+01 (Ha) +Exchange correlation energy : -1.6407922380E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4081720860E-10 (Ha) -Fermi level : -1.8382954364E-01 (Ha) -RMS force : 7.8466753260E-02 (Ha/Bohr) -Maximum force : 1.1614744261E-01 (Ha/Bohr) -Time for force calculation : 0.187 (sec) -Maximum stress : 4.6593490132E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5694260151E+00 (GPa) -Time for stress calculation : 0.135 (sec) +-Entropy*kb*T : -3.4019034230E-10 (Ha) +Fermi level : -1.8383219141E-01 (Ha) +RMS force : 7.8466315143E-02 (Ha/Bohr) +Maximum force : 1.1614675285E-01 (Ha/Bohr) +Time for force calculation : 0.056 (sec) +Maximum stress : 4.6593783649E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5694548003E+00 (GPa) +Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 33.964 sec +Total walltime : 27.745 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation2/MoS2.refstatic b/tests/MoS2/standard_orientation2/MoS2.refstatic index 7b56cbab..18e69d4e 100644 --- a/tests/MoS2/standard_orientation2/MoS2.refstatic +++ b/tests/MoS2/standard_orientation2/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267155923780E+01 +Total free energy (Ha): -9.215267152022157E+01 Atomic forces (Ha/Bohr): - -2.3548984469E-02 3.9021776657E-02 1.0683152485E-01 - 1.2524783021E-02 -1.1075526879E-02 -6.8718282729E-02 - 1.1024201448E-02 -2.7946249777E-02 -3.8113242119E-02 + -2.3549105011E-02 3.9021875521E-02 1.0683071225E-01 + 1.2524840187E-02 -1.1075631244E-02 -6.8718153299E-02 + 1.1024264824E-02 -2.7946244278E-02 -3.8112558955E-02 Stress (Ha/Bohr**2): - 1.7160145038E-03 -1.0457148269E-03 - -1.0457148269E-03 4.6593490132E-03 + 1.7160328881E-03 -1.0457132002E-03 + -1.0457132002E-03 4.6593783649E-03 Stress equiv. to all periodic (GPa): - 1.6828963217E+00 -1.0255330779E+00 - -1.0255330779E+00 4.5694260151E+00 + 1.6829143512E+00 -1.0255314826E+00 + -1.0255314826E+00 4.5694548003E+00 diff --git a/tests/MoS2/standard_orientation3/MoS2.refout b/tests/MoS2/standard_orientation3/MoS2.refout index 91d61e7e..3a7b0b1d 100644 --- a/tests/MoS2/standard_orientation3/MoS2.refout +++ b/tests/MoS2/standard_orientation3/MoS2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:21:30 2023 * +* Start time: Tue Sep 5 11:56:45 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 0.000000000000000 30.000000000000000 6.100000000000000 0.000000000000000 0.000000000000000 Volume: 9.6738558000E+02 (Bohr^3) +Density: 1.6547693423E-01 (amu/Bohr^3), 1.8543135198E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,57 +81,58 @@ Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 +Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.68 7.60 7.67 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 32.065 Pseudocharge radii of atom type 2 : 7.68 7.60 7.67 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 1.33 GB -Estimated memory per processor : 28.32 MB +Estimated total memory usage : 886.66 MB +Estimated memory per processor : 18.47 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0590025347E+01 2.360E-01 5.784 -2 -3.0172045013E+01 9.017E-01 1.735 -3 -3.0647866688E+01 3.296E-01 1.715 -4 -3.0713718083E+01 9.013E-02 1.705 -5 -3.0714475582E+01 8.333E-02 1.626 -6 -3.0717435017E+01 1.500E-02 1.685 -7 -3.0717422518E+01 1.496E-02 1.645 -8 -3.0717553187E+01 3.800E-03 2.047 -9 -3.0717556999E+01 6.772E-04 1.588 -10 -3.0717557066E+01 3.889E-04 1.486 -11 -3.0717557192E+01 4.450E-05 1.509 -12 -3.0717557294E+01 1.846E-05 1.432 -13 -3.0717557083E+01 4.091E-06 1.405 -14 -3.0717557136E+01 3.735E-06 1.364 -15 -3.0717557135E+01 1.565E-06 1.360 -16 -3.0717557131E+01 1.452E-06 1.367 -17 -3.0717557192E+01 1.163E-06 1.318 -18 -3.0717557181E+01 9.922E-07 1.354 -Total number of SCF: 18 +1 -3.0589996831E+01 2.359E-01 5.348 +2 -3.0171896743E+01 9.016E-01 1.843 +3 -3.0647780904E+01 3.298E-01 1.565 +4 -3.0713703883E+01 9.037E-02 1.579 +5 -3.0714458614E+01 8.361E-02 1.497 +6 -3.0717427560E+01 1.553E-02 1.553 +7 -3.0717380929E+01 1.717E-02 1.525 +8 -3.0717549815E+01 4.717E-03 1.503 +9 -3.0717556752E+01 1.046E-03 1.443 +10 -3.0717557071E+01 1.605E-04 1.398 +11 -3.0717557221E+01 4.893E-05 1.340 +12 -3.0717557252E+01 2.045E-05 1.323 +13 -3.0717557111E+01 3.514E-06 1.342 +14 -3.0717557139E+01 4.441E-06 1.257 +15 -3.0717557180E+01 2.057E-06 1.281 +16 -3.0717557144E+01 1.193E-06 1.243 +17 -3.0717557159E+01 5.537E-07 1.260 +Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0717557181E+01 (Ha/atom) -Total free energy : -9.2152671544E+01 (Ha) -Band structure energy : -2.1019155393E+01 (Ha) -Exchange correlation energy : -1.6407923116E+01 (Ha) +Free energy per atom : -3.0717557159E+01 (Ha/atom) +Total free energy : -9.2152671478E+01 (Ha) +Band structure energy : -2.1019166064E+01 (Ha) +Exchange correlation energy : -1.6407922425E+01 (Ha) Self and correction energy : -1.7623019946E+02 (Ha) --Entropy*kb*T : -3.4081581533E-10 (Ha) -Fermi level : -1.8382913425E-01 (Ha) -RMS force : 7.8465911143E-02 (Ha/Bohr) -Maximum force : 1.1614593506E-01 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Maximum stress : 4.6592717091E-03 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5693502029E+00 (GPa) -Time for stress calculation : 0.138 (sec) +-Entropy*kb*T : -3.4018991077E-10 (Ha) +Fermi level : -1.8383175397E-01 (Ha) +RMS force : 7.8466182069E-02 (Ha/Bohr) +Maximum force : 1.1614645675E-01 (Ha/Bohr) +Time for force calculation : 0.056 (sec) +Maximum stress : 4.6593834217E-03 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 4.5694597596E+00 (GPa) +Time for stress calculation : 0.116 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 33.201 sec +Total walltime : 28.996 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2/standard_orientation3/MoS2.refstatic b/tests/MoS2/standard_orientation3/MoS2.refstatic index 3dcb196e..13018399 100644 --- a/tests/MoS2/standard_orientation3/MoS2.refstatic +++ b/tests/MoS2/standard_orientation3/MoS2.refstatic @@ -1,11 +1,11 @@ -Total free energy (Ha): -9.215267154370075E+01 +Total free energy (Ha): -9.215267147793517E+01 Atomic forces (Ha/Bohr): - -2.3548912988E-02 3.9021641543E-02 1.0682995095E-01 - 1.2524762100E-02 -1.1075414416E-02 -6.8719694865E-02 - 1.1024150889E-02 -2.7946227128E-02 -3.8110256083E-02 + -2.3548868290E-02 3.9021572037E-02 1.0683055337E-01 + 1.2524685588E-02 -1.1075403182E-02 -6.8718941431E-02 + 1.1024182702E-02 -2.7946168855E-02 -3.8111611941E-02 Stress (Ha/Bohr**2): - 2.4909956893E-04 -5.1197601220E-04 - -5.1197601220E-04 4.6592717091E-03 + 2.4916768843E-04 -5.1197276210E-04 + -5.1197276210E-04 4.6593834217E-03 Stress equiv. to all periodic (GPa): - 2.4429207758E-01 -5.0209514304E-01 - -5.0209514304E-01 4.5693502029E+00 + 2.4435888242E-01 -5.0209195566E-01 + -5.0209195566E-01 4.5694597596E+00 diff --git a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout index 0073a4f8..74c8050d 100644 --- a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout +++ b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 21:36:12 2023 * +* Start time: Tue Sep 5 14:52:46 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -21,7 +21,7 @@ NSTATES: 40 CHEB_DEGREE: 80 CHEFSI_BOUND_FLAG: 0 CALC_STRESS: 1 -MAXIT_SCF: 200 +MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 TOL_SCF: 1.00E-06 @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -51,8 +52,7 @@ OUTPUT_FILE: MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** -Volume: 9.3925335922E+02 (Bohr^3) -Density: 7.1195897338E+00 (amu/Bohr^3), 7.9781218816E+01 (g/cc) +Volume : 9.3925335922E+02 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -76,12 +76,12 @@ Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : MoS2_cyclix_SOC/Mo_fr.psp8 Atomic mass : 95.95 -Pseudocharge radii of atom type 1 : 7.30 0.37 7.37 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.30 0.56 7.11 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : MoS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 -Pseudocharge radii of atom type 2 : 7.54 0.37 7.34 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.07 0.54 6.85 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 4.74 GB Estimated memory per processor : 50.60 MB @@ -89,76 +89,62 @@ Estimated memory per processor : 50.60 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5666789890E+01 6.286E-01 44.284 -2 -2.6226693543E+01 1.555E-01 13.376 -3 -2.7926770069E+01 1.469E-01 13.444 -4 -2.8745433643E+01 1.754E-01 13.433 -5 -2.9312553490E+01 2.144E-01 13.391 -6 -3.0026615208E+01 1.856E-01 13.388 -7 -3.0594580607E+01 2.027E-01 13.399 -8 -3.0961114717E+01 2.040E-01 13.375 -9 -3.1075149942E+01 2.026E-01 13.342 -10 -3.1174409992E+01 2.077E-01 13.389 -11 -3.1372124839E+01 2.453E-01 13.360 -12 -3.0923157729E+01 8.529E-02 13.401 -13 -3.0939904551E+01 9.027E-02 13.365 -14 -3.0953975064E+01 1.044E-01 13.298 -15 -3.0969351846E+01 1.202E-01 13.399 -16 -3.0952851973E+01 1.044E-01 13.348 -17 -3.0921501321E+01 5.460E-02 13.325 -18 -3.0912861397E+01 3.160E-02 13.512 -19 -3.0908812062E+01 1.806E-02 14.539 -20 -3.0907003023E+01 7.596E-03 13.347 -21 -3.0906395479E+01 6.085E-03 13.404 -22 -3.0905286921E+01 3.840E-03 13.545 -23 -3.0904794444E+01 3.255E-03 13.419 -24 -3.0904205352E+01 2.105E-03 14.030 -25 -3.0903953943E+01 1.508E-03 13.405 -26 -3.0903874238E+01 9.591E-04 13.389 -27 -3.0903873255E+01 6.791E-04 13.399 -28 -3.0903887354E+01 3.736E-04 13.491 -29 -3.0903904336E+01 2.450E-04 13.477 -30 -3.0903916428E+01 1.226E-04 13.428 -31 -3.0903918177E+01 8.623E-05 13.608 -32 -3.0903921860E+01 4.706E-05 13.503 -33 -3.0903923864E+01 3.294E-05 13.468 -34 -3.0903924510E+01 2.465E-05 13.440 -35 -3.0903925613E+01 1.565E-05 13.373 -36 -3.0903925911E+01 8.834E-06 13.274 -37 -3.0903925984E+01 5.117E-06 13.217 -38 -3.0903925956E+01 3.553E-06 12.467 -39 -3.0903925910E+01 2.747E-06 13.249 -40 -3.0903925979E+01 1.646E-06 12.343 -41 -3.0903926008E+01 1.103E-06 12.425 -42 -3.0903925990E+01 6.420E-07 11.041 -Total number of SCF: 42 +1 -2.9732534818E+01 1.317E-01 39.119 +2 -3.0634596822E+01 9.450E-02 11.949 +3 -3.0859218895E+01 8.386E-02 11.865 +4 -3.0894761228E+01 5.760E-02 11.970 +5 -3.0900290024E+01 3.033E-02 11.832 +6 -3.0903676878E+01 2.104E-02 11.847 +7 -3.0904275124E+01 7.825E-03 11.964 +8 -3.0904239594E+01 4.475E-03 11.835 +9 -3.0904102219E+01 2.590E-03 11.820 +10 -3.0904043847E+01 2.114E-03 11.832 +11 -3.0903978955E+01 1.270E-03 11.949 +12 -3.0903939990E+01 9.702E-04 12.406 +13 -3.0903931710E+01 6.108E-04 11.889 +14 -3.0903902569E+01 4.700E-04 11.844 +15 -3.0903909854E+01 2.937E-04 11.883 +16 -3.0903921154E+01 1.882E-04 11.796 +17 -3.0903916993E+01 1.481E-04 11.906 +18 -3.0903918778E+01 1.081E-04 11.800 +19 -3.0903923295E+01 4.756E-05 11.804 +20 -3.0903924419E+01 2.755E-05 11.952 +21 -3.0903926049E+01 1.619E-05 12.236 +22 -3.0903925632E+01 1.207E-05 11.494 +23 -3.0903925987E+01 6.416E-06 12.626 +24 -3.0903926075E+01 4.129E-06 11.783 +25 -3.0903925913E+01 3.280E-06 11.501 +26 -3.0903925966E+01 1.723E-06 10.944 +27 -3.0903926007E+01 8.565E-07 9.770 +Total number of SCF: 27 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0903925990E+01 (Ha/atom) -Total free energy : -9.2711777970E+01 (Ha) -Band structure energy : -2.3356376528E+01 (Ha) -Exchange correlation energy : -1.7653264717E+01 (Ha) +Free energy per atom : -3.0903926007E+01 (Ha/atom) +Total free energy : -9.2711778021E+01 (Ha) +Band structure energy : -2.3356434951E+01 (Ha) +Exchange correlation energy : -1.7653264342E+01 (Ha) Self and correction energy : -1.6423276535E+02 (Ha) --Entropy*kb*T : -4.9476973146E-11 (Ha) -Fermi level : -2.2630596478E-01 (Ha) -RMS force : 1.3464600085E-01 (Ha/Bohr) -Maximum force : 1.7281583529E-01 (Ha/Bohr) -Time for force calculation : 1.256 (sec) -Maximum stress : 8.2451973047E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1093658606E+03 (GPa) -Time for stress calculation : 1.348 (sec) +-Entropy*kb*T : -2.9130757188E-12 (Ha) +Fermi level : -1.7311876815E-01 (Ha) +RMS force : 1.3464642845E-01 (Ha/Bohr) +Maximum force : 1.7281623298E-01 (Ha/Bohr) +Time for force calculation : 1.036 (sec) +Maximum stress : 8.2451082392E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 8.1092782624E+03 (GPa) +Time for stress calculation : 1.061 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 600.369 sec +Total walltime : 356.319 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic index 92e9f29e..06d89ac2 100644 --- a/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic +++ b/tests/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.271177796960282E+01 +Total free energy (Ha): -9.271177802050130E+01 Atomic forces (Ha/Bohr): - 7.5704041551E-02 6.1394384575E-02 -1.4270578322E-01 - -6.8995814264E-02 -7.1853115904E-02 7.1962612788E-02 - 8.1414045196E-02 9.0219695217E-03 7.0743170428E-02 + 7.5705860931E-02 6.1394137611E-02 -1.4270540588E-01 + -6.8995486181E-02 -7.1853081584E-02 7.1962778862E-02 + 8.1415719128E-02 9.0230268197E-03 7.0742627018E-02 Stress (Ha/Bohr): - -8.2451973047E+00 + -8.2451082392E+00 Stress equiv. to all periodic (GPa): - -3.0897258136E+01 + -3.0896924380E+01 diff --git a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout index f21f1e51..48a77415 100644 --- a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout +++ b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 21:48:09 2023 * +* Start time: Tue Sep 5 12:09:17 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -51,8 +52,7 @@ OUTPUT_FILE: MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** -Volume: 9.3925335922E+02 (Bohr^3) -Density: 7.1195897338E+00 (amu/Bohr^3), 7.9781218816E+01 (g/cc) +Volume : 9.3925335922E+02 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -76,12 +76,12 @@ Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : MoS2_cyclix_SOC/Mo_fr.psp8 Atomic mass : 95.95 -Pseudocharge radii of atom type 1 : 8.09 0.38 7.61 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.74 0.58 7.42 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 Pseudopotential : MoS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 -Pseudocharge radii of atom type 2 : 7.39 0.38 7.37 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.39 0.54 6.89 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.44 GB Estimated memory per processor : 30.70 MB @@ -89,73 +89,59 @@ Estimated memory per processor : 30.70 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6540206748E+01 5.184E-01 19.351 -2 -2.8035499990E+01 1.463E-01 6.400 -3 -2.8979022942E+01 1.986E-01 6.589 -4 -2.9545341092E+01 1.513E-01 6.334 -5 -3.0443608287E+01 1.617E-01 6.563 -6 -3.0911246651E+01 1.597E-01 6.440 -7 -3.1031331431E+01 1.556E-01 6.379 -8 -3.1041592359E+01 1.540E-01 6.374 -9 -3.1046211670E+01 1.577E-01 6.314 -10 -3.1056338105E+01 1.536E-01 6.413 -11 -3.1375650888E+01 3.436E-01 6.361 -12 -3.0985377427E+01 1.223E-01 6.309 -13 -3.0913061131E+01 4.941E-02 6.344 -14 -3.0907609134E+01 2.727E-02 6.338 -15 -3.0903898082E+01 1.338E-02 6.438 -16 -3.0904220497E+01 1.044E-02 6.394 -17 -3.0902497978E+01 5.931E-03 6.370 -18 -3.0902008217E+01 4.638E-03 6.378 -19 -3.0901634133E+01 3.010E-03 6.407 -20 -3.0901323269E+01 2.104E-03 6.342 -21 -3.0901078801E+01 1.261E-03 6.434 -22 -3.0901028686E+01 9.750E-04 6.431 -23 -3.0901030054E+01 4.926E-04 6.474 -24 -3.0901039688E+01 3.531E-04 6.472 -25 -3.0901055771E+01 2.122E-04 6.452 -26 -3.0901061671E+01 1.537E-04 6.567 -27 -3.0901067513E+01 8.335E-05 6.470 -28 -3.0901067654E+01 5.517E-05 6.453 -29 -3.0901069053E+01 2.167E-05 6.347 -30 -3.0901068533E+01 1.388E-05 5.622 -31 -3.0901068725E+01 1.086E-05 6.328 -32 -3.0901068783E+01 5.627E-06 5.303 -33 -3.0901068788E+01 4.196E-06 5.344 -34 -3.0901068883E+01 2.745E-06 5.249 -35 -3.0901068831E+01 1.997E-06 6.055 -36 -3.0901068903E+01 1.574E-06 5.201 -37 -3.0901068925E+01 1.266E-06 5.219 -38 -3.0901068945E+01 1.012E-06 5.081 -39 -3.0901068912E+01 6.472E-07 5.117 -Total number of SCF: 39 +1 -3.0560132810E+01 1.259E-01 17.058 +2 -3.0859145840E+01 8.782E-02 5.780 +3 -3.0896454498E+01 4.896E-02 5.825 +4 -3.0900449532E+01 2.275E-02 5.822 +5 -3.0901092731E+01 9.127E-03 6.452 +6 -3.0901195365E+01 4.833E-03 5.648 +7 -3.0901128425E+01 2.148E-03 5.945 +8 -3.0901106137E+01 1.578E-03 5.860 +9 -3.0901049680E+01 1.000E-03 5.837 +10 -3.0901048302E+01 7.243E-04 5.667 +11 -3.0901039333E+01 4.832E-04 5.912 +12 -3.0901048124E+01 3.323E-04 5.673 +13 -3.0901056998E+01 1.942E-04 5.584 +14 -3.0901063348E+01 1.013E-04 5.725 +15 -3.0901063171E+01 7.844E-05 5.622 +16 -3.0901067908E+01 3.744E-05 5.702 +17 -3.0901067938E+01 2.539E-05 5.781 +18 -3.0901068514E+01 1.685E-05 5.675 +19 -3.0901068706E+01 1.013E-05 5.248 +20 -3.0901068785E+01 7.634E-06 5.008 +21 -3.0901068957E+01 4.149E-06 4.771 +22 -3.0901068826E+01 2.482E-06 4.482 +23 -3.0901068904E+01 1.834E-06 4.973 +24 -3.0901068901E+01 9.271E-07 4.603 +Total number of SCF: 24 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0901068912E+01 (Ha/atom) -Total free energy : -9.2703206736E+01 (Ha) -Band structure energy : -2.3354467989E+01 (Ha) -Exchange correlation energy : -1.7653179898E+01 (Ha) +Free energy per atom : -3.0901068901E+01 (Ha/atom) +Total free energy : -9.2703206704E+01 (Ha) +Band structure energy : -2.3354188911E+01 (Ha) +Exchange correlation energy : -1.7653180710E+01 (Ha) Self and correction energy : -1.6423044860E+02 (Ha) --Entropy*kb*T : -5.1479745611E-10 (Ha) -Fermi level : -1.6774653637E-01 (Ha) -RMS force : 1.3452856111E-01 (Ha/Bohr) -Maximum force : 1.7277287430E-01 (Ha/Bohr) -Time for force calculation : 1.001 (sec) -Maximum stress : 8.2517433920E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1158041077E+03 (GPa) -Time for stress calculation : 1.115 (sec) +-Entropy*kb*T : -2.5504532915E-11 (Ha) +Fermi level : -1.7089455369E-01 (Ha) +RMS force : 1.3452829481E-01 (Ha/Bohr) +Maximum force : 1.7277304858E-01 (Ha/Bohr) +Time for force calculation : 0.734 (sec) +Maximum stress : 8.2517333287E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 8.1157942101E+03 (GPa) +Time for stress calculation : 0.817 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 259.371 sec +Total walltime : 149.765 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic index 2e9c8527..5fac7e7c 100644 --- a/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic +++ b/tests/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.270320673608450E+01 +Total free energy (Ha): -9.270320670372514E+01 Atomic forces (Ha/Bohr): - 7.6279100001E-02 6.1264705058E-02 -1.4240295261E-01 - -6.8838444599E-02 -7.1695415807E-02 7.1798147645E-02 - 8.1480077340E-02 9.1195236333E-03 7.0604804965E-02 + 7.6277191176E-02 6.1265031028E-02 -1.4240404628E-01 + -6.8836378080E-02 -7.1694790160E-02 7.1799224698E-02 + 8.1479950889E-02 9.1196010462E-03 7.0604821578E-02 Stress (Ha/Bohr): - -8.2517433920E+00 + -8.2517333287E+00 Stress equiv. to all periodic (GPa): - -3.0921788313E+01 + -3.0921750602E+01 diff --git a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.inpt b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.inpt index f4227643..15aa6161 100644 --- a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.inpt +++ b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.inpt @@ -11,7 +11,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.2 MAXIT_SCF: 50 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 MIXING_VARIABLE: density MIXING_PRECOND: kerker ELEC_TEMP: 1160.45 diff --git a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout index 46a50c13..9f89708b 100644 --- a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout +++ b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:33:10 2023 * +* Start time: Tue Sep 5 13:25:32 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,11 +28,11 @@ CALC_PRES: 0 MAXIT_SCF: 50 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 3.93E-05 @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -63,6 +64,7 @@ Lattice vectors (Bohr): -6.033944384156582 10.450151012422566 0.000000000000000 0.000000000000000 0.000000000000000 22.676713509999999 Volume: 2.8597889160E+03 (Bohr^3) +Density: 2.2389065026E-01 (amu/Bohr^3), 2.5088902068E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -86,54 +88,61 @@ Total number of atoms : 12 Total number of electrons : 104 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 7.72 7.72 7.76 (x, y, z dir) +Atomic mass : 95.95 +Pseudocharge radii of atom type 1 : 7.91 7.91 7.76 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 2 : 7.72 7.72 7.76 (x, y, z dir) +Atomic mass : 32.06 +Pseudocharge radii of atom type 2 : 7.91 7.91 7.76 (x, y, z dir) Number of atoms of type 2 : 8 -Estimated total memory usage : 1.37 GB -Estimated memory per processor : 14.62 MB +Estimated total memory usage : 1.63 GB +Estimated memory per processor : 17.34 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0710327431E+01 1.185E-01 3.266 -2 -3.0712413555E+01 3.672E-02 1.042 -3 -3.0715209452E+01 2.296E-02 1.054 -4 -3.0715372365E+01 1.108E-02 0.992 -5 -3.0715418753E+01 5.059E-03 0.945 -6 -3.0715439116E+01 2.624E-03 1.004 -7 -3.0715441667E+01 9.479E-04 0.951 -8 -3.0715442499E+01 5.570E-04 0.951 -9 -3.0715442116E+01 2.408E-04 0.941 -10 -3.0715440301E+01 1.376E-04 0.928 -11 -3.0715440162E+01 8.254E-05 0.990 -12 -3.0715440845E+01 4.542E-05 0.911 -13 -3.0715440391E+01 3.551E-05 0.913 -14 -3.0715440955E+01 2.717E-05 0.920 -15 -3.0715441275E+01 1.804E-05 0.915 -16 -3.0715441149E+01 1.329E-05 0.924 -17 -3.0715441229E+01 9.390E-06 0.906 -Total number of SCF: 17 +1 -3.0710315546E+01 1.185E-01 2.549 +2 -3.0712414731E+01 3.672E-02 0.875 +3 -3.0715210187E+01 2.296E-02 0.943 +4 -3.0715372961E+01 1.108E-02 0.883 +5 -3.0715418829E+01 5.058E-03 0.807 +6 -3.0715438438E+01 2.625E-03 0.791 +7 -3.0715440742E+01 9.488E-04 0.814 +8 -3.0715441365E+01 5.577E-04 0.755 +9 -3.0715441249E+01 2.408E-04 0.757 +10 -3.0715441025E+01 1.384E-04 0.771 +11 -3.0715440940E+01 8.260E-05 0.771 +12 -3.0715440839E+01 4.838E-05 0.767 +13 -3.0715440835E+01 3.740E-05 0.778 +14 -3.0715440846E+01 2.702E-05 0.791 +15 -3.0715440911E+01 1.878E-05 0.752 +16 -3.0715441066E+01 1.432E-05 0.757 +17 -3.0715441111E+01 9.929E-06 0.746 +18 -3.0715441152E+01 6.419E-06 0.732 +19 -3.0715441339E+01 4.244E-06 0.734 +20 -3.0715441346E+01 2.559E-06 0.732 +21 -3.0715441322E+01 1.473E-06 0.677 +22 -3.0715441277E+01 8.321E-07 0.674 +Total number of SCF: 22 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0721325551E+01 (Ha/atom) -Total free energy : -3.6865590662E+02 (Ha) -Band structure energy : -8.2598938267E+01 (Ha) -Exchange correlation energy : -6.6020163613E+01 (Ha) +Free energy per atom : -3.0721325599E+01 (Ha/atom) +Total free energy : -3.6865590719E+02 (Ha) +Band structure energy : -8.2579507311E+01 (Ha) +Exchange correlation energy : -6.6020208783E+01 (Ha) Self and correction energy : -7.0492101104E+02 (Ha) --Entropy*kb*T : -2.5624283213E-07 (Ha) -Fermi level : -1.3611294031E-01 (Ha) +-Entropy*kb*T : -2.5555371689E-07 (Ha) +Fermi level : -1.3592876845E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) -RMS force : 9.2366020639E-03 (Ha/Bohr) -Maximum force : 1.3857090721E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) +RMS force : 9.2331283694E-03 (Ha/Bohr) +Maximum force : 1.3850294884E-02 (Ha/Bohr) +Time for force calculation : 0.067 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.070 sec +Total walltime : 20.291 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic index 54ebeaf5..a52b9b59 100644 --- a/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic +++ b/tests/MoS2_surface_d3/high_accuracy/MoS2_surface_d3.refstatic @@ -15,17 +15,17 @@ Fractional coordinates of S: 0.6666439550 0.3332879100 0.1607912837 0.6666439550 0.8332879100 0.4218240388 0.6666439550 0.8332879100 0.1607912837 -Total free energy (Ha): -3.686559066176655E+02 +Total free energy (Ha): -3.686559071891258E+02 Atomic forces (Ha/Bohr): - 8.7336087263E-06 6.4958986280E-06 -8.2172789561E-03 - -4.8017873401E-06 1.3992464447E-05 -8.2452183099E-03 - -4.5330142714E-06 6.4082702872E-06 -8.2308885998E-03 - -2.5006957704E-06 9.8683676465E-06 -8.2289446191E-03 - 1.8013596423E-06 -8.1993131038E-07 -5.6247248722E-03 - -2.5675257735E-06 -5.1041064902E-06 1.3854692655E-02 - 2.3500788390E-06 -6.6977188980E-06 -5.6222262842E-03 - -4.1432165599E-07 -1.2208743930E-06 1.3853448652E-02 - -2.1250349884E-07 -5.1125833975E-06 -5.6254627450E-03 - 4.3242433493E-07 -6.4243599827E-06 1.3857089225E-02 - 1.7244295230E-06 -6.1642275349E-06 -5.6248454791E-03 - -1.2052755175E-08 -5.2211990023E-06 1.3854359333E-02 + 2.0970941754E-06 7.4133293808E-06 -8.2410097186E-03 + 6.9397258571E-09 1.1242512495E-05 -8.2416787033E-03 + -2.7347569966E-06 7.0094526819E-06 -8.2424484438E-03 + 4.6126728404E-07 7.1621356181E-06 -8.2471037015E-03 + 2.3222693907E-07 -2.2085558574E-06 -5.6068954888E-03 + 4.3874511190E-07 -6.2332626386E-06 1.3849924458E-02 + 1.7366438001E-06 -4.9554176185E-06 -5.6069880660E-03 + -1.2386058630E-06 -3.7059054572E-06 1.3849137282E-02 + 4.2182833494E-07 -4.0710445357E-06 -5.6062137512E-03 + -5.9250808630E-07 -3.8173648814E-06 1.3850294345E-02 + -2.1105633510E-06 -4.7331457818E-06 -5.6064185831E-03 + 1.2816889256E-06 -3.1027334048E-06 1.3849400372E-02 diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.inpt b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.inpt index 5a32cbb5..19d46317 100644 --- a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.inpt +++ b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.inpt @@ -11,7 +11,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.3 MAXIT_SCF: 50 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 MIXING_VARIABLE: density MIXING_PRECOND: kerker ELEC_TEMP: 1160.45 diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout index 6d7a013a..01646ade 100644 --- a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout +++ b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:34:42 2023 * +* Start time: Tue Sep 5 11:53:08 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -28,11 +28,11 @@ CALC_PRES: 0 MAXIT_SCF: 50 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 8.74E-05 @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -63,6 +64,7 @@ Lattice vectors (Bohr): -6.033944384156582 10.450151012422566 0.000000000000000 0.000000000000000 0.000000000000000 22.676713509999999 Volume: 2.8597889160E+03 (Bohr^3) +Density: 2.2389065026E-01 (amu/Bohr^3), 2.5088902068E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -86,53 +88,61 @@ Total number of atoms : 12 Total number of electrons : 104 Atom type 1 (valence electrons) : Mo 14 Pseudopotential : ../psps/42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 8.24 8.24 8.35 (x, y, z dir) +Atomic mass : 95.95 +Pseudocharge radii of atom type 1 : 8.54 8.54 8.35 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : S 6 Pseudopotential : ../psps/16_S_6_1.8_1.9_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 2 : 8.24 8.24 8.06 (x, y, z dir) +Atomic mass : 32.06 +Pseudocharge radii of atom type 2 : 8.54 8.54 8.35 (x, y, z dir) Number of atoms of type 2 : 8 -Estimated total memory usage : 424.64 MB -Estimated memory per processor : 8.85 MB +Estimated total memory usage : 503.72 MB +Estimated memory per processor : 10.49 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0724001330E+01 1.194E-01 1.368 -2 -3.0714852287E+01 3.606E-02 0.422 -3 -3.0716474752E+01 2.164E-02 0.447 -4 -3.0716496010E+01 9.036E-03 0.400 -5 -3.0716484550E+01 4.123E-03 0.400 -6 -3.0716483122E+01 2.165E-03 0.376 -7 -3.0716480812E+01 8.438E-04 0.388 -8 -3.0716481121E+01 4.558E-04 0.376 -9 -3.0716481207E+01 1.941E-04 0.381 -10 -3.0716480912E+01 9.290E-05 0.357 -11 -3.0716480820E+01 5.651E-05 0.360 -12 -3.0716480426E+01 3.141E-05 0.359 -13 -3.0716479776E+01 2.061E-05 0.366 -14 -3.0716479572E+01 1.473E-05 0.370 -15 -3.0716479828E+01 1.138E-05 0.372 -16 -3.0716479684E+01 8.445E-06 0.367 -Total number of SCF: 16 +1 -3.0723993183E+01 1.194E-01 1.140 +2 -3.0714850431E+01 3.607E-02 0.376 +3 -3.0716475183E+01 2.164E-02 0.386 +4 -3.0716496255E+01 9.035E-03 0.381 +5 -3.0716484260E+01 4.124E-03 0.364 +6 -3.0716482044E+01 2.165E-03 0.348 +7 -3.0716480376E+01 8.453E-04 0.342 +8 -3.0716480647E+01 4.552E-04 0.337 +9 -3.0716480507E+01 1.953E-04 0.336 +10 -3.0716480492E+01 9.295E-05 0.359 +11 -3.0716480460E+01 5.673E-05 0.322 +12 -3.0716480305E+01 3.111E-05 0.327 +13 -3.0716480333E+01 2.023E-05 0.322 +14 -3.0716480346E+01 1.500E-05 0.327 +15 -3.0716480234E+01 1.164E-05 0.328 +16 -3.0716480244E+01 8.830E-06 0.330 +17 -3.0716480274E+01 6.349E-06 0.319 +18 -3.0716480329E+01 4.626E-06 0.316 +19 -3.0716480444E+01 3.263E-06 0.318 +20 -3.0716480376E+01 2.368E-06 0.321 +21 -3.0716480416E+01 1.347E-06 0.340 +22 -3.0716480419E+01 8.838E-07 0.314 +Total number of SCF: 22 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0722364006E+01 (Ha/atom) -Total free energy : -3.6866836807E+02 (Ha) -Band structure energy : -8.2919308780E+01 (Ha) -Exchange correlation energy : -6.6011307966E+01 (Ha) +Free energy per atom : -3.0722364742E+01 (Ha/atom) +Total free energy : -3.6866837690E+02 (Ha) +Band structure energy : -8.2897186169E+01 (Ha) +Exchange correlation energy : -6.6011404470E+01 (Ha) Self and correction energy : -7.0492156846E+02 (Ha) --Entropy*kb*T : -2.4892793579E-07 (Ha) -Fermi level : -1.3917936562E-01 (Ha) +-Entropy*kb*T : -2.4880323175E-07 (Ha) +Fermi level : -1.3896597975E-01 (Ha) DFT-D3 correction : -7.0611867877E-02 (Ha) -RMS force : 7.1097594659E-03 (Ha/Bohr) -Maximum force : 1.0680897806E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) +RMS force : 7.1053021710E-03 (Ha/Bohr) +Maximum force : 1.0674518417E-02 (Ha/Bohr) +Time for force calculation : 0.054 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.500 sec +Total walltime : 9.012 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic index 236e466d..b85627ac 100644 --- a/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic +++ b/tests/MoS2_surface_d3/standard/MoS2_surface_d3.refstatic @@ -15,17 +15,17 @@ Fractional coordinates of S: 0.6666439550 0.3332879100 0.1607912837 0.6666439550 0.8332879100 0.4218240388 0.6666439550 0.8332879100 0.1607912837 -Total free energy (Ha): -3.686683680701999E+02 +Total free energy (Ha): -3.686683769011275E+02 Atomic forces (Ha/Bohr): - 5.9655168710E-05 -3.0658989695E-05 -6.8594446733E-03 - -6.6995479848E-06 8.6042060727E-05 -6.8547388653E-03 - -6.8385342590E-05 -2.7410933280E-05 -6.8521034096E-03 - -2.4087819856E-06 1.4550983622E-05 -6.8529372284E-03 - 3.8368784343E-06 7.4111391447E-06 -3.8110736005E-03 - 5.4776747576E-06 -3.9001879128E-07 1.0662074849E-02 - 1.0670940881E-05 -1.1431674400E-05 -3.8075902070E-03 - 7.2078578630E-06 -7.7449016238E-06 1.0657658366E-02 - -1.9245945269E-06 -4.3628847226E-06 -3.8145682203E-03 - 2.9915006820E-07 -4.2875348059E-06 1.0680896941E-02 - -3.7547832650E-06 -1.2811606818E-05 -3.8054192145E-03 - -3.9746203614E-06 -8.9056393577E-06 1.0657245263E-02 + 6.1463445888E-05 -2.7941315665E-05 -6.8541612851E-03 + -4.0130095010E-06 8.7443075964E-05 -6.8534953777E-03 + -7.0447391643E-05 -2.8007623548E-05 -6.8533420816E-03 + -4.8093572166E-06 1.1526948459E-05 -6.8504201341E-03 + 2.1163918559E-06 4.1219373051E-06 -3.8035198422E-03 + 2.1588550533E-06 1.0298948489E-06 1.0652231038E-02 + 1.0876930199E-05 -1.0350363247E-05 -3.8030318840E-03 + 7.7976702867E-06 -8.2524103212E-06 1.0652039574E-02 + 2.3342178069E-06 -5.4909085490E-06 -3.8101948953E-03 + 2.0125034242E-06 -5.1085083231E-06 1.0674517005E-02 + -6.2971804307E-06 -1.0409294982E-05 -3.8029523079E-03 + -3.1930757230E-06 -8.5614319412E-06 1.0652330191E-02 diff --git a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout index ec50109b..80482934 100644 --- a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout +++ b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:33:33 2023 * +* Start time: Tue Sep 5 13:25:55 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -70,6 +71,7 @@ Lattice vectors (Bohr): 3.500000000000000 0.000000000000000 3.500000000000000 3.500000000000000 3.500000000000000 0.000000000000000 Volume: 8.5750000000E+01 (Bohr^3) +Density: 6.8154832653E-01 (amu/Bohr^3), 7.6373440332E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -91,68 +93,70 @@ Total number of atoms : 2 Total number of electrons : 16 Atom type 1 (valence electrons) : Na 9 Pseudopotential : NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 +Atomic mass : 22.989769 Pseudocharge radii of atom type 1 : 7.72 7.72 7.72 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Cl 7 Pseudopotential : NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 +Atomic mass : 35.453 Pseudocharge radii of atom type 2 : 7.72 7.72 7.72 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 1.84 GB -Estimated memory per processor : 19.67 MB +Estimated total memory usage : 1.62 GB +Estimated memory per processor : 17.31 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8521459297E+01 6.703E-02 3.900 -2 -2.8520759824E+01 4.562E-02 1.023 -3 -2.8512767497E+01 1.316E-02 0.988 -4 -2.8512715063E+01 7.220E-03 1.025 -5 -2.8512706859E+01 9.091E-04 1.004 +1 -2.8521459297E+01 6.703E-02 3.602 +2 -2.8520759824E+01 4.562E-02 0.903 +3 -2.8512767497E+01 1.316E-02 0.921 +4 -2.8512715063E+01 7.220E-03 0.911 +5 -2.8512706859E+01 9.091E-04 0.921 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.654 (sec) -1 -2.8535925296E+01 1.523E-03 1.206 -2 -2.8536025347E+01 9.569E-04 1.052 -3 -2.8536026027E+01 6.424E-04 1.035 -4 -2.8536025642E+01 2.445E-04 1.059 -5 -2.8536025613E+01 1.431E-04 1.035 -6 -2.8536025675E+01 3.792E-05 1.046 -7 -2.8536025622E+01 1.377E-05 1.037 -8 -2.8536025588E+01 1.115E-06 1.035 -9 -2.8536025569E+01 5.850E-07 1.036 +No.1 Exx outer loop. ACE timing: 0.545 (sec) +1 -2.8535925296E+01 1.523E-03 1.099 +2 -2.8536025347E+01 9.569E-04 0.970 +3 -2.8536026027E+01 6.424E-04 0.940 +4 -2.8536025642E+01 2.445E-04 0.930 +5 -2.8536025613E+01 1.431E-04 0.950 +6 -2.8536025675E+01 3.792E-05 0.942 +7 -2.8536025622E+01 1.377E-05 0.930 +8 -2.8536025588E+01 1.115E-06 0.947 +9 -2.8536025569E+01 5.850E-07 0.959 Total number of SCF: 9 -Exx outer loop error: 5.5743762134e-04 +Exx outer loop error: 5.5743762137e-04 -No.2 Exx outer loop. ACE timing: 0.588 (sec) -1 -2.8536044513E+01 1.569E-04 1.207 -2 -2.8536044899E+01 1.412E-04 1.032 -3 -2.8536044835E+01 4.553E-05 1.023 -4 -2.8536044854E+01 5.968E-06 1.017 -5 -2.8536044810E+01 3.451E-06 1.014 -6 -2.8536044819E+01 8.458E-07 1.029 +No.2 Exx outer loop. ACE timing: 0.504 (sec) +1 -2.8536044513E+01 1.569E-04 1.085 +2 -2.8536044899E+01 1.412E-04 0.932 +3 -2.8536044835E+01 4.553E-05 0.960 +4 -2.8536044854E+01 5.968E-06 0.920 +5 -2.8536044810E+01 3.451E-06 0.947 +6 -2.8536044819E+01 8.458E-07 0.941 Total number of SCF: 6 -Exx outer loop error: 5.6577307465e-05 +Exx outer loop error: 5.6577307450e-05 -No.3 Exx outer loop. ACE timing: 0.588 (sec) -1 -2.8536045016E+01 2.092E-05 1.226 -2 -2.8536044978E+01 2.089E-05 1.034 -3 -2.8536044991E+01 4.092E-06 1.101 -4 -2.8536045023E+01 2.575E-06 1.018 -5 -2.8536044963E+01 4.839E-07 1.008 +No.3 Exx outer loop. ACE timing: 0.503 (sec) +1 -2.8536045016E+01 2.092E-05 1.078 +2 -2.8536044978E+01 2.089E-05 0.949 +3 -2.8536044991E+01 4.092E-06 0.919 +4 -2.8536045023E+01 2.575E-06 0.942 +5 -2.8536044963E+01 4.839E-07 0.914 Total number of SCF: 5 -Exx outer loop error: 6.2460912855e-06 +Exx outer loop error: 6.2460913743e-06 -No.4 Exx outer loop. ACE timing: 0.588 (sec) -1 -2.8536045025E+01 3.383E-06 1.175 -2 -2.8536044924E+01 3.424E-06 1.037 -3 -2.8536044977E+01 6.761E-07 1.031 +No.4 Exx outer loop. ACE timing: 0.504 (sec) +1 -2.8536045025E+01 3.383E-06 1.085 +2 -2.8536044924E+01 3.424E-06 0.950 +3 -2.8536044977E+01 6.761E-07 0.908 Total number of SCF: 3 -Exx outer loop error: 7.4715599485e-07 +Exx outer loop error: 7.4715608500e-07 -No.5 Exx outer loop. ACE timing: 0.587 (sec) -1 -2.8536045047E+01 5.230E-07 1.188 +No.5 Exx outer loop. ACE timing: 0.501 (sec) +1 -2.8536045047E+01 5.230E-07 1.062 Total number of SCF: 1 -Exx outer loop error: 9.4484269297e-08 +Exx outer loop error: 9.4484259971e-08 ==================================================================== Energy and force calculation ==================================================================== @@ -161,18 +165,18 @@ Total free energy : -5.7072089715E+01 (Ha) Band structure energy : -2.6813270673E+00 (Ha) Exchange correlation energy : -9.9788406147E+00 (Ha) Self and correction energy : -1.0163075610E+02 (Ha) --Entropy*kb*T : -1.3016508427E-10 (Ha) +-Entropy*kb*T : -1.3016508433E-10 (Ha) Fermi level : 9.3060143105E-01 (Ha) -RMS force : 3.8967210527E-01 (Ha/Bohr) -Maximum force : 3.8967210527E-01 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : 6.3327202638E+02 (GPa) -Maximum stress : 7.8378800911E+02 (GPa) -Time for stress calculation : 1.095 (sec) +RMS force : 3.8967210528E-01 (Ha/Bohr) +Maximum force : 3.8967210528E-01 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 6.3327202639E+02 (GPa) +Maximum stress : 7.8378800912E+02 (GPa) +Time for stress calculation : 0.965 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 40.198 sec +Total walltime : 35.574 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic index a26796f5..dbccaab3 100644 --- a/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic +++ b/tests/NaCl_PBE0/high_accuracy/NaCl_PBE0.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Na: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Cl: 0.4000000000 0.4500000000 0.5500000000 -Total free energy (Ha): -5.707208971506351E+01 +Total free energy (Ha): -5.707208971506327E+01 Atomic forces (Ha/Bohr): - 2.7316816924E-02 -6.5592127724E-02 -3.8313941839E-01 - -2.7316816924E-02 6.5592127724E-02 3.8313941839E-01 + 2.7316816923E-02 -6.5592127727E-02 -3.8313941840E-01 + -2.7316816923E-02 6.5592127727E-02 3.8313941840E-01 Stress (GPa): - -5.4653592499E+02 5.2869621749E+01 4.5974067590E+01 - 5.2869621749E+01 -5.6949214504E+02 9.6011839300E+01 - 4.5974067590E+01 9.6011839300E+01 -7.8378800911E+02 + -5.4653592500E+02 5.2869621749E+01 4.5974067590E+01 + 5.2869621749E+01 -5.6949214505E+02 9.6011839301E+01 + 4.5974067590E+01 9.6011839301E+01 -7.8378800912E+02 diff --git a/tests/NaCl_PBE0/standard/NaCl_PBE0.refout b/tests/NaCl_PBE0/standard/NaCl_PBE0.refout index 9d8c0ae8..b6b77e41 100644 --- a/tests/NaCl_PBE0/standard/NaCl_PBE0.refout +++ b/tests/NaCl_PBE0/standard/NaCl_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:34:54 2023 * +* Start time: Tue Sep 5 11:53:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -70,6 +71,7 @@ Lattice vectors (Bohr): 3.500000000000000 0.000000000000000 3.500000000000000 3.500000000000000 3.500000000000000 0.000000000000000 Volume: 8.5750000000E+01 (Bohr^3) +Density: 6.8154832653E-01 (amu/Bohr^3), 7.6373440332E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -91,68 +93,70 @@ Total number of atoms : 2 Total number of electrons : 16 Atom type 1 (valence electrons) : Na 9 Pseudopotential : NaCl_PBE0/Na_ONCV_PBE-1.2.psp8 +Atomic mass : 22.989769 Pseudocharge radii of atom type 1 : 8.73 8.73 8.73 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Cl 7 Pseudopotential : NaCl_PBE0/Cl_ONCV_PBE-1.2.psp8 +Atomic mass : 35.453 Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 74.23 MB -Estimated memory per processor : 1.55 MB +Estimated total memory usage : 65.34 MB +Estimated memory per processor : 1.36 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.8524013781E+01 8.478E-02 0.434 -2 -2.8518462957E+01 5.933E-02 0.116 -3 -2.8512426539E+01 1.125E-02 0.115 -4 -2.8512349499E+01 3.410E-03 0.113 -5 -2.8512351791E+01 8.421E-04 0.112 +1 -2.8524013781E+01 8.478E-02 0.406 +2 -2.8518462957E+01 5.933E-02 0.104 +3 -2.8512426539E+01 1.125E-02 0.100 +4 -2.8512349499E+01 3.410E-03 0.099 +5 -2.8512351791E+01 8.421E-04 0.098 Total number of SCF: 5 -No.1 Exx outer loop. ACE timing: 0.149 (sec) -1 -2.8535673070E+01 1.428E-03 0.126 -2 -2.8535697327E+01 9.678E-04 0.116 -3 -2.8535697219E+01 5.009E-04 0.114 -4 -2.8535696621E+01 1.966E-04 0.114 -5 -2.8535696589E+01 1.142E-04 0.114 -6 -2.8535696586E+01 4.166E-05 0.114 -7 -2.8535696612E+01 5.024E-06 0.111 -8 -2.8535696565E+01 1.544E-06 0.111 -9 -2.8535696566E+01 3.115E-07 0.110 +No.1 Exx outer loop. ACE timing: 0.184 (sec) +1 -2.8535673070E+01 1.428E-03 0.110 +2 -2.8535697327E+01 9.678E-04 0.102 +3 -2.8535697219E+01 5.009E-04 0.100 +4 -2.8535696621E+01 1.966E-04 0.100 +5 -2.8535696589E+01 1.142E-04 0.099 +6 -2.8535696586E+01 4.166E-05 0.099 +7 -2.8535696612E+01 5.024E-06 0.098 +8 -2.8535696565E+01 1.544E-06 0.097 +9 -2.8535696566E+01 3.115E-07 0.096 Total number of SCF: 9 Exx outer loop error: 5.4980683715e-04 -No.2 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715411E+01 1.630E-04 0.125 -2 -2.8535715587E+01 1.348E-04 0.114 -3 -2.8535715557E+01 3.656E-05 0.114 -4 -2.8535715565E+01 4.024E-06 0.111 -5 -2.8535715597E+01 2.751E-06 0.111 -6 -2.8535715630E+01 4.787E-07 0.109 +No.2 Exx outer loop. ACE timing: 0.073 (sec) +1 -2.8535715411E+01 1.630E-04 0.110 +2 -2.8535715587E+01 1.348E-04 0.102 +3 -2.8535715557E+01 3.656E-05 0.100 +4 -2.8535715565E+01 4.024E-06 0.127 +5 -2.8535715597E+01 2.751E-06 0.097 +6 -2.8535715630E+01 4.787E-07 0.095 Total number of SCF: 6 -Exx outer loop error: 5.5145514147e-05 +Exx outer loop error: 5.5145514153e-05 -No.3 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715650E+01 2.260E-05 0.124 -2 -2.8535715690E+01 1.971E-05 0.113 -3 -2.8535715719E+01 4.650E-06 0.112 -4 -2.8535715729E+01 2.549E-06 0.111 -5 -2.8535715729E+01 3.420E-07 0.108 +No.3 Exx outer loop. ACE timing: 0.073 (sec) +1 -2.8535715650E+01 2.260E-05 0.109 +2 -2.8535715690E+01 1.971E-05 0.099 +3 -2.8535715719E+01 4.650E-06 0.096 +4 -2.8535715729E+01 2.549E-06 0.097 +5 -2.8535715729E+01 3.420E-07 0.096 Total number of SCF: 5 -Exx outer loop error: 6.0498432268e-06 +Exx outer loop error: 6.0498432422e-06 -No.4 Exx outer loop. ACE timing: 0.075 (sec) -1 -2.8535715871E+01 3.706E-06 0.122 -2 -2.8535715680E+01 3.235E-06 0.111 -3 -2.8535715710E+01 8.590E-07 0.109 +No.4 Exx outer loop. ACE timing: 0.073 (sec) +1 -2.8535715871E+01 3.706E-06 0.107 +2 -2.8535715680E+01 3.235E-06 0.098 +3 -2.8535715710E+01 8.590E-07 0.112 Total number of SCF: 3 -Exx outer loop error: 6.9548194181e-07 +Exx outer loop error: 6.9548194381e-07 No.5 Exx outer loop. ACE timing: 0.076 (sec) -1 -2.8535715750E+01 5.293E-07 0.120 +1 -2.8535715750E+01 5.293E-07 0.104 Total number of SCF: 1 -Exx outer loop error: 1.0542815820e-07 +Exx outer loop error: 1.0542816131e-07 ==================================================================== Energy and force calculation ==================================================================== @@ -161,18 +165,18 @@ Total free energy : -5.7071431078E+01 (Ha) Band structure energy : -2.6819922702E+00 (Ha) Exchange correlation energy : -9.9789792798E+00 (Ha) Self and correction energy : -1.0166013913E+02 (Ha) --Entropy*kb*T : -1.1557981517E-12 (Ha) -Fermi level : 9.2570338190E-01 (Ha) -RMS force : 3.8969118548E-01 (Ha/Bohr) -Maximum force : 3.8969118548E-01 (Ha/Bohr) -Time for force calculation : 0.026 (sec) +-Entropy*kb*T : -1.1558577240E-12 (Ha) +Fermi level : 9.2570343570E-01 (Ha) +RMS force : 3.8969118547E-01 (Ha/Bohr) +Maximum force : 3.8969118547E-01 (Ha/Bohr) +Time for force calculation : 0.020 (sec) Pressure : 6.5900629639E+02 (GPa) Maximum stress : 8.1000303960E+02 (GPa) -Time for stress calculation : 0.334 (sec) +Time for stress calculation : 0.262 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 5.214 sec +Total walltime : 4.194 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic b/tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic index f4deaa17..40cd85ab 100644 --- a/tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic +++ b/tests/NaCl_PBE0/standard/NaCl_PBE0.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Na: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Cl: 0.4000000000 0.4500000000 0.5500000000 -Total free energy (Ha): -5.707143107757785E+01 +Total free energy (Ha): -5.707143107757588E+01 Atomic forces (Ha/Bohr): 2.7277295072E-02 -6.5688267338E-02 -3.8314516928E-01 -2.7277295072E-02 6.5688267338E-02 3.8314516928E-01 Stress (GPa): - -5.7201301734E+02 2.5748531653E+01 1.8963478648E+01 + -5.7201301735E+02 2.5748531653E+01 1.8963478648E+01 2.5748531653E+01 -5.9500283223E+02 6.8680420022E+01 1.8963478648E+01 6.8680420022E+01 -8.1000303960E+02 diff --git a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout index 7f364ac3..54c1068f 100644 --- a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout +++ b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 00:05:17 2023 * +* Start time: Tue Sep 5 14:20:09 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -39,6 +39,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,8 +51,7 @@ OUTPUT_FILE: NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** -Volume: 1.0981103432E+03 (Bohr^3) -Density: 6.2158962892E+00 (amu/Bohr^3), 6.9654544788E+01 (g/cc) +Volume : 1.0981103432E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -75,12 +75,12 @@ Total number of electrons : 32 Atom type 1 (valence electrons) : Ni 18 Pseudopotential : ../psps/28_Ni_18_1.7_2.2_pbe_n_v1.0.psp8 Atomic mass : 58.6934 -Pseudocharge radii of atom type 1 : 6.49 0.16 6.46 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.49 0.19 6.46 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Cl 7 Pseudopotential : ../psps/17_Cl_7_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 35.4515 -Pseudocharge radii of atom type 2 : 6.61 0.16 6.52 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.61 0.19 6.52 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.77 GB Estimated memory per processor : 40.24 MB @@ -88,52 +88,53 @@ Estimated memory per processor : 40.24 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2906104517E+01 2.0000E+00 1.362E-01 14.676 -2 -6.2934585281E+01 2.0000E+00 1.815E-01 5.665 -3 -6.2948790612E+01 2.0000E+00 3.922E-02 5.674 -4 -6.2949783495E+01 2.0000E+00 3.504E-02 5.209 -5 -6.2950690123E+01 2.0000E+00 1.818E-02 5.314 -6 -6.2951070923E+01 2.0000E+00 1.073E-02 4.874 -7 -6.2951279168E+01 2.0000E+00 5.817E-03 4.884 -8 -6.2951334411E+01 2.0000E+00 2.061E-03 4.926 -9 -6.2951344176E+01 2.0000E+00 8.442E-04 4.533 -10 -6.2951344912E+01 2.0000E+00 4.408E-04 4.210 -11 -6.2951345341E+01 2.0000E+00 9.639E-05 4.366 -12 -6.2951345394E+01 2.0000E+00 5.475E-05 3.686 -13 -6.2951345386E+01 2.0000E+00 2.907E-05 3.852 -14 -6.2951345385E+01 2.0000E+00 6.755E-06 3.640 -15 -6.2951345356E+01 2.0000E+00 3.857E-06 3.389 -16 -6.2951345318E+01 2.0000E+00 1.859E-06 3.356 -17 -6.2951345357E+01 2.0000E+00 1.038E-06 3.190 -18 -6.2951345333E+01 2.0000E+00 5.138E-07 3.186 +1 -6.2910807249E+01 2.0000E+00 1.128E-01 14.494 +2 -6.2929835567E+01 2.0000E+00 1.073E-01 5.689 +3 -6.2948613980E+01 2.0000E+00 3.404E-02 5.620 +4 -6.2950076688E+01 2.0000E+00 2.554E-02 5.374 +5 -6.2950690123E+01 2.0000E+00 2.248E-02 5.551 +6 -6.2951194971E+01 2.0000E+00 1.326E-02 4.926 +7 -6.2951312853E+01 2.0000E+00 3.507E-03 4.945 +8 -6.2951340601E+01 2.0000E+00 1.413E-03 4.769 +9 -6.2951343749E+01 2.0000E+00 8.480E-04 4.583 +10 -6.2951345249E+01 2.0000E+00 4.204E-04 4.416 +11 -6.2951345353E+01 2.0000E+00 8.649E-05 3.996 +12 -6.2951345396E+01 2.0000E+00 5.449E-05 3.700 +13 -6.2951345352E+01 2.0000E+00 1.452E-05 3.576 +14 -6.2951345407E+01 2.0000E+00 1.003E-05 3.413 +15 -6.2951345316E+01 2.0000E+00 5.180E-06 3.520 +16 -6.2951345307E+01 2.0000E+00 2.415E-06 3.146 +17 -6.2951345325E+01 2.0000E+00 1.334E-06 3.195 +18 -6.2951345375E+01 2.0000E+00 5.763E-07 3.302 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.2951345333E+01 (Ha/atom) -Total free energy : -1.8885403600E+02 (Ha) -Band structure energy : -3.3094770570E+01 (Ha) -Exchange correlation energy : -2.7768507119E+01 (Ha) +Free energy per atom : -6.2951345375E+01 (Ha/atom) +Total free energy : -1.8885403613E+02 (Ha) +Band structure energy : -3.3094845703E+01 (Ha) +Exchange correlation energy : -2.7768505700E+01 (Ha) Self and correction energy : -2.6483206126E+02 (Ha) --Entropy*kb*T : -6.7058049007E-12 (Ha) -Fermi level : -2.1774812915E-01 (Ha) -RMS force : 1.0915729608E-02 (Ha/Bohr) -Maximum force : 1.9679337557E-02 (Ha/Bohr) -Time for force calculation : 0.363 (sec) -Maximum stress : 3.1174463162E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.1686526302E+03 (GPa) -Time for stress calculation : 0.417 (sec) +-Entropy*kb*T : -6.6769796078E-12 (Ha) +Fermi level : -2.1775499175E-01 (Ha) +RMS force : 1.0914746240E-02 (Ha/Bohr) +Maximum force : 1.9679813165E-02 (Ha/Bohr) +Time for force calculation : 0.451 (sec) +Maximum stress : 4.9602627633E+02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.0417386723E+05 (GPa) +Time for stress calculation : 0.469 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 94.963 sec +Total walltime : 94.989 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic index a6e93837..c83fa7b6 100644 --- a/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic +++ b/tests/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic @@ -6,12 +6,16 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540359975681E+02 +Total free energy (Ha): -1.888540361253011E+02 Atomic forces (Ha/Bohr): - -3.8645729825E-03 6.5599300106E-04 5.1563986058E-04 - -9.1018643273E-03 3.9117951569E-04 -2.6869949578E-04 - 1.9652444387E-02 9.9838709482E-04 -2.4694036480E-04 + -3.8612476636E-03 6.5541076680E-04 5.1531326982E-04 + -9.1018348666E-03 3.9118069563E-04 -2.6847139396E-04 + 1.9652908386E-02 9.9865272779E-04 -2.4684187586E-04 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 2.0208805665E-02 + 6.4784333790E-03 + 4.9631110878E-03 Stress (Ha/Bohr): - -3.1174463162E+00 + 4.9602627633E+02 Stress equiv. to all periodic (GPa): - -9.5749818342E+00 + 1.5235042094E+03 diff --git a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout index 11ad71be..6ac3f0b3 100644 --- a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout +++ b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:28:01 2023 * +* Start time: Tue Sep 5 12:07:11 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -39,6 +39,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,8 +51,7 @@ OUTPUT_FILE: NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** -Volume: 1.0981103432E+03 (Bohr^3) -Density: 6.2158962892E+00 (amu/Bohr^3), 6.9654544788E+01 (g/cc) +Volume : 1.0981103432E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -75,12 +75,12 @@ Total number of electrons : 32 Atom type 1 (valence electrons) : Ni 18 Pseudopotential : ../psps/28_Ni_18_1.7_2.2_pbe_n_v1.0.psp8 Atomic mass : 58.6934 -Pseudocharge radii of atom type 1 : 6.72 0.16 6.62 (x, y, z dir) +Pseudocharge radii of atom type 1 : 6.72 0.20 6.62 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Cl 7 Pseudopotential : ../psps/17_Cl_7_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 35.4515 -Pseudocharge radii of atom type 2 : 6.88 0.16 6.78 (x, y, z dir) +Pseudocharge radii of atom type 2 : 6.88 0.20 6.78 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.58 GB Estimated memory per processor : 33.72 MB @@ -88,50 +88,52 @@ Estimated memory per processor : 33.72 MB Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2927149855E+01 2.0000E+00 1.175E-01 9.559 -2 -6.2938752214E+01 2.0000E+00 1.148E-01 3.555 -3 -6.2949909474E+01 2.0000E+00 2.992E-02 3.597 -4 -6.2950646854E+01 2.0000E+00 2.445E-02 3.551 -5 -6.2950892681E+01 2.0000E+00 1.795E-02 3.403 -6 -6.2951232316E+01 2.0000E+00 8.858E-03 3.397 -7 -6.2951323550E+01 2.0000E+00 2.444E-03 3.491 -8 -6.2951335493E+01 2.0000E+00 8.625E-04 3.016 -9 -6.2951336544E+01 2.0000E+00 5.576E-04 2.768 -10 -6.2951337023E+01 2.0000E+00 8.897E-05 2.864 -11 -6.2951337134E+01 2.0000E+00 4.774E-05 2.757 -12 -6.2951337184E+01 2.0000E+00 2.212E-05 2.572 -13 -6.2951337182E+01 2.0000E+00 1.367E-05 2.550 -14 -6.2951337084E+01 2.0000E+00 4.052E-06 2.377 -15 -6.2951337111E+01 2.0000E+00 1.958E-06 2.267 -16 -6.2951337104E+01 2.0000E+00 9.948E-07 2.245 -Total number of SCF: 16 +1 -6.2925837312E+01 2.0000E+00 8.650E-02 9.636 +2 -6.2940326362E+01 2.0000E+00 6.472E-02 3.709 +3 -6.2950137437E+01 2.0000E+00 2.685E-02 3.680 +4 -6.2950691606E+01 2.0000E+00 2.119E-02 3.536 +5 -6.2951011631E+01 2.0000E+00 1.320E-02 3.551 +6 -6.2951276901E+01 2.0000E+00 7.127E-03 3.289 +7 -6.2951324548E+01 2.0000E+00 2.449E-03 2.979 +8 -6.2951335785E+01 2.0000E+00 7.874E-04 3.160 +9 -6.2951336744E+01 2.0000E+00 4.068E-04 3.678 +10 -6.2951337078E+01 2.0000E+00 1.366E-04 2.631 +11 -6.2951337199E+01 2.0000E+00 5.302E-05 2.756 +12 -6.2951337102E+01 2.0000E+00 2.668E-05 2.539 +13 -6.2951337218E+01 2.0000E+00 1.417E-05 2.640 +14 -6.2951337084E+01 2.0000E+00 6.983E-06 2.347 +15 -6.2951337094E+01 2.0000E+00 3.051E-06 2.288 +16 -6.2951337098E+01 2.0000E+00 1.103E-06 2.308 +17 -6.2951337124E+01 2.0000E+00 6.312E-07 2.188 +Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.2951337104E+01 (Ha/atom) -Total free energy : -1.8885401131E+02 (Ha) -Band structure energy : -3.3094752894E+01 (Ha) -Exchange correlation energy : -2.7768520953E+01 (Ha) +Free energy per atom : -6.2951337124E+01 (Ha/atom) +Total free energy : -1.8885401137E+02 (Ha) +Band structure energy : -3.3094818386E+01 (Ha) +Exchange correlation energy : -2.7768520491E+01 (Ha) Self and correction energy : -2.6483206584E+02 (Ha) --Entropy*kb*T : -9.2493627213E-12 (Ha) -Fermi level : -2.2567523519E-01 (Ha) -RMS force : 1.0915116657E-02 (Ha/Bohr) -Maximum force : 1.9680445370E-02 (Ha/Bohr) -Time for force calculation : 0.329 (sec) -Maximum stress : 3.1175175243E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.1687250079E+03 (GPa) -Time for stress calculation : 0.381 (sec) +-Entropy*kb*T : -9.2528496307E-12 (Ha) +Fermi level : -2.2567777828E-01 (Ha) +RMS force : 1.0915858144E-02 (Ha/Bohr) +Maximum force : 1.9680871043E-02 (Ha/Bohr) +Time for force calculation : 0.379 (sec) +Maximum stress : 8.2367684940E+136 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 8.3720633832E+139 (GPa) +Time for stress calculation : 0.436 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 58.194 sec +Total walltime : 61.362 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic index d51888b2..83e2e30e 100644 --- a/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic +++ b/tests/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic @@ -6,12 +6,16 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540113131791E+02 +Total free energy (Ha): -1.888540113707402E+02 Atomic forces (Ha/Bohr): - -3.8606048762E-03 6.5728252744E-04 5.1373825239E-04 - -9.1028524175E-03 3.9122441806E-04 -2.6790839199E-04 - 1.9653602100E-02 9.9770844408E-04 -2.4582986041E-04 + -3.8618707822E-03 6.5651892072E-04 5.1537565249E-04 + -9.1032857438E-03 3.9142339640E-04 -2.6905813065E-04 + 1.9654010407E-02 9.9794170222E-04 -2.4631752184E-04 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 1.9348323242E-02 + 6.6873617258E-03 + 5.2013963859E-03 Stress (Ha/Bohr): - -3.1175175243E+00 + 8.2367684940E+136 Stress equiv. to all periodic (GPa): - -9.5752005441E+00 + 2.5298561933E+137 diff --git a/tests/O2_spin/high_accuracy/O2_spin.refout b/tests/O2_spin/high_accuracy/O2_spin.refout index 810472d7..2049b1fa 100644 --- a/tests/O2_spin/high_accuracy/O2_spin.refout +++ b/tests/O2_spin/high_accuracy/O2_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:48:56 2023 * +* Start time: Tue Sep 5 13:28:21 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 18.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.000000000000000 Volume: 6.8040000000E+03 (Bohr^3) +Density: 4.7029394474E-03 (amu/Bohr^3), 5.2700542469E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,52 +82,56 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 10.09 GB -Estimated memory per processor : 107.67 MB +Estimated total memory usage : 11.78 GB +Estimated memory per processor : 125.69 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.5756365223E+01 5.8846E-11 3.212E-01 17.467 -2 -1.6498553364E+01 2.0000E+00 3.819E-01 9.374 -3 -1.6447905124E+01 2.0000E+00 1.858E-01 8.994 -4 -1.6430982672E+01 2.0000E+00 1.388E-01 8.814 -5 -1.6417207435E+01 2.0000E+00 6.518E-02 8.059 -6 -1.6417961909E+01 2.0000E+00 5.461E-02 8.630 -7 -1.6416687944E+01 2.0000E+00 1.810E-02 7.908 -8 -1.6416666454E+01 2.0000E+00 1.032E-02 8.024 -9 -1.6416662233E+01 2.0000E+00 2.230E-03 7.907 -10 -1.6416673648E+01 2.0000E+00 1.566E-03 7.850 -11 -1.6416711367E+01 2.0000E+00 3.692E-04 7.773 -12 -1.6416732362E+01 2.0000E+00 2.173E-04 7.698 -13 -1.6416754070E+01 2.0000E+00 1.127E-04 7.461 -14 -1.6416763050E+01 2.0000E+00 6.307E-05 7.212 -15 -1.6416767064E+01 2.0000E+00 3.454E-05 9.771 -16 -1.6416768321E+01 2.0000E+00 1.016E-05 6.426 -17 -1.6416768728E+01 2.0000E+00 7.190E-06 6.345 -18 -1.6416768876E+01 2.0000E+00 4.045E-06 5.809 -19 -1.6416768904E+01 2.0000E+00 1.502E-06 5.897 -20 -1.6416768924E+01 2.0000E+00 7.787E-07 5.738 -Total number of SCF: 20 +1 -1.5755528529E+01 5.8871E-11 3.214E-01 13.274 +2 -1.6400978553E+01 2.0000E+00 3.650E-01 6.540 +3 -1.6422573120E+01 2.0000E+00 1.736E-01 6.480 +4 -1.6426879784E+01 2.0000E+00 1.357E-01 6.724 +5 -1.6417306576E+01 2.0000E+00 7.028E-02 6.077 +6 -1.6416904148E+01 2.0000E+00 4.118E-02 6.660 +7 -1.6416694944E+01 2.0000E+00 1.707E-02 6.072 +8 -1.6416597567E+01 2.0000E+00 7.169E-03 6.444 +9 -1.6416562342E+01 2.0000E+00 3.229E-03 6.493 +10 -1.6416596778E+01 2.0000E+00 2.664E-03 6.105 +11 -1.6416663527E+01 2.0000E+00 4.580E-04 6.312 +12 -1.6416719473E+01 2.0000E+00 2.432E-04 5.841 +13 -1.6416748794E+01 2.0000E+00 1.280E-04 5.857 +14 -1.6416764018E+01 2.0000E+00 7.607E-05 5.341 +15 -1.6416766308E+01 2.0000E+00 2.976E-05 5.267 +16 -1.6416768366E+01 2.0000E+00 2.134E-05 4.998 +17 -1.6416768825E+01 2.0000E+00 9.579E-06 4.833 +18 -1.6416768947E+01 2.0000E+00 3.261E-06 4.313 +19 -1.6416768970E+01 2.0000E+00 4.183E-06 4.292 +20 -1.6416768980E+01 2.0000E+00 3.867E-06 4.212 +21 -1.6416768989E+01 2.0000E+00 3.067E-06 4.129 +22 -1.6416768993E+01 2.0000E+00 1.778E-06 4.211 +23 -1.6416768997E+01 2.0000E+00 6.369E-07 4.245 +Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416768924E+01 (Ha/atom) -Total free energy : -3.2833537849E+01 (Ha) -Band structure energy : -6.6924240788E+00 (Ha) -Exchange correlation energy : -7.9295488815E+00 (Ha) +Free energy per atom : -1.6416768997E+01 (Ha/atom) +Total free energy : -3.2833537993E+01 (Ha) +Band structure energy : -6.6924562733E+00 (Ha) +Exchange correlation energy : -7.9295444811E+00 (Ha) Self and correction energy : -4.8029877741E+01 (Ha) --Entropy*kb*T : -1.1552906074E-12 (Ha) -Fermi level : -2.6496287160E-01 (Ha) -RMS force : 1.6131884563E-01 (Ha/Bohr) -Maximum force : 1.6131884563E-01 (Ha/Bohr) -Time for force calculation : 0.260 (sec) +-Entropy*kb*T : -1.1553872430E-12 (Ha) +Fermi level : -2.6496549376E-01 (Ha) +RMS force : 1.6131961866E-01 (Ha/Bohr) +Maximum force : 1.6131961866E-01 (Ha/Bohr) +Time for force calculation : 0.083 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 169.519 sec +Total walltime : 139.545 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin/high_accuracy/O2_spin.refstatic b/tests/O2_spin/high_accuracy/O2_spin.refstatic index c2412bdc..799b8165 100644 --- a/tests/O2_spin/high_accuracy/O2_spin.refstatic +++ b/tests/O2_spin/high_accuracy/O2_spin.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.283353784876964E+01 +Total free energy (Ha): -3.283353799337837E+01 Atomic forces (Ha/Bohr): - 1.6131884563E-01 -3.1827434133E-08 6.7274424969E-09 - -1.6131884563E-01 3.1827434133E-08 -6.7274424969E-09 + 1.6131961866E-01 -3.2411542961E-08 4.3858188404E-08 + -1.6131961866E-01 3.2411542961E-08 -4.3858188404E-08 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 8.9897622565E-01 + 8.9896763232E-01 diff --git a/tests/O2_spin/standard/O2_spin.refout b/tests/O2_spin/standard/O2_spin.refout index f2fa5c35..f5f81ea8 100644 --- a/tests/O2_spin/standard/O2_spin.refout +++ b/tests/O2_spin/standard/O2_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:11 2023 * +* Start time: Tue Sep 5 11:53:54 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 18.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.000000000000000 Volume: 6.8040000000E+03 (Bohr^3) +Density: 4.7029394474E-03 (amu/Bohr^3), 5.2700542469E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,49 +82,50 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 7.00 7.00 7.00 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 1.12 GB -Estimated memory per processor : 24.00 MB +Estimated total memory usage : 1.31 GB +Estimated memory per processor : 27.93 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6390784651E+01 2.0000E+00 1.182E-01 2.355 -2 -1.6415725367E+01 2.0000E+00 7.389E-02 0.909 -3 -1.6421297340E+01 2.0000E+00 1.113E-01 0.904 -4 -1.6416697003E+01 2.0000E+00 1.071E-02 0.900 -5 -1.6416739726E+01 2.0000E+00 4.106E-03 0.903 -6 -1.6416739749E+01 2.0000E+00 1.174E-03 0.898 -7 -1.6416744680E+01 2.0000E+00 5.779E-04 0.901 -8 -1.6416751845E+01 2.0000E+00 3.392E-04 0.882 -9 -1.6416762123E+01 2.0000E+00 1.327E-04 0.866 -10 -1.6416768297E+01 2.0000E+00 8.134E-05 0.895 -11 -1.6416775296E+01 2.0000E+00 3.870E-05 0.851 -12 -1.6416777505E+01 2.0000E+00 1.927E-05 0.825 -13 -1.6416778561E+01 2.0000E+00 7.552E-06 0.772 -14 -1.6416778840E+01 2.0000E+00 4.208E-06 0.768 -15 -1.6416778980E+01 2.0000E+00 2.546E-06 0.775 -16 -1.6416779082E+01 2.0000E+00 1.380E-06 0.760 -17 -1.6416779091E+01 2.0000E+00 6.645E-07 0.732 +1 -1.6390690648E+01 2.0000E+00 1.182E-01 1.734 +2 -1.6415578389E+01 2.0000E+00 7.357E-02 0.678 +3 -1.6421315438E+01 2.0000E+00 1.116E-01 0.660 +4 -1.6416699362E+01 2.0000E+00 1.061E-02 0.687 +5 -1.6416744101E+01 2.0000E+00 3.998E-03 0.658 +6 -1.6416744429E+01 2.0000E+00 1.135E-03 0.658 +7 -1.6416747797E+01 2.0000E+00 5.342E-04 0.641 +8 -1.6416753458E+01 2.0000E+00 3.067E-04 0.674 +9 -1.6416762777E+01 2.0000E+00 1.165E-04 0.631 +10 -1.6416768991E+01 2.0000E+00 7.359E-05 0.637 +11 -1.6416775694E+01 2.0000E+00 3.606E-05 0.604 +12 -1.6416777654E+01 2.0000E+00 1.797E-05 0.596 +13 -1.6416778664E+01 2.0000E+00 6.907E-06 0.559 +14 -1.6416778954E+01 2.0000E+00 3.616E-06 0.538 +15 -1.6416779043E+01 2.0000E+00 2.397E-06 0.552 +16 -1.6416779145E+01 2.0000E+00 1.426E-06 0.506 +17 -1.6416779160E+01 2.0000E+00 5.749E-07 0.501 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6416779091E+01 (Ha/atom) -Total free energy : -3.2833558183E+01 (Ha) -Band structure energy : -6.6922908434E+00 (Ha) -Exchange correlation energy : -7.9296433468E+00 (Ha) +Free energy per atom : -1.6416779160E+01 (Ha/atom) +Total free energy : -3.2833558320E+01 (Ha) +Band structure energy : -6.6922880249E+00 (Ha) +Exchange correlation energy : -7.9296434956E+00 (Ha) Self and correction energy : -4.8031012676E+01 (Ha) --Entropy*kb*T : -3.4744219665E-13 (Ha) -Fermi level : -2.6617887419E-01 (Ha) -RMS force : 1.6125340273E-01 (Ha/Bohr) -Maximum force : 1.6125340273E-01 (Ha/Bohr) -Time for force calculation : 0.019 (sec) +-Entropy*kb*T : -3.4529252721E-13 (Ha) +Fermi level : -2.6618513688E-01 (Ha) +RMS force : 1.6125370114E-01 (Ha/Bohr) +Maximum force : 1.6125370114E-01 (Ha/Bohr) +Time for force calculation : 0.018 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.813 sec +Total walltime : 12.030 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin/standard/O2_spin.refstatic b/tests/O2_spin/standard/O2_spin.refstatic index 07c1b949..9c381ddd 100644 --- a/tests/O2_spin/standard/O2_spin.refstatic +++ b/tests/O2_spin/standard/O2_spin.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.283355818270488E+01 +Total free energy (Ha): -3.283355831984087E+01 Atomic forces (Ha/Bohr): - 1.6125340273E-01 -6.0836318434E-09 1.1477221787E-08 - -1.6125340273E-01 6.0836318434E-09 -1.1477221787E-08 + 1.6125370114E-01 2.0191945303E-07 8.2891875866E-08 + -1.6125370114E-01 -2.0191945303E-07 -8.2891875866E-08 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 9.4106267935E-01 + 9.4177328211E-01 diff --git a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout index eec23df5..9a04f4b3 100644 --- a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout +++ b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:34:15 2023 * +* Start time: Tue Sep 5 13:26:32 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -46,6 +46,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -73,6 +74,7 @@ Lattice vectors (Bohr): 0.000000000000000 20.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 20.000000000000000 Volume: 8.0000000000E+03 (Bohr^3) +Density: 3.9997500000E-03 (amu/Bohr^3), 4.4820690783E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -93,148 +95,141 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 1 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 19.60 GB -Estimated memory per processor : 209.10 MB +Estimated total memory usage : 24.54 GB +Estimated memory per processor : 261.76 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6161362289E+01 4.4640E-11 2.102E-01 21.717 -2 -1.6521119578E+01 2.0000E+00 1.879E-01 10.326 -3 -1.6479097771E+01 2.0000E+00 1.334E-01 10.402 -4 -1.6457541338E+01 2.0000E+00 7.906E-02 9.884 -5 -1.6457726592E+01 2.0000E+00 5.736E-02 9.930 -6 -1.6459800445E+01 2.0000E+00 3.303E-02 9.383 -7 -1.6459154997E+01 2.0000E+00 1.509E-02 9.425 -8 -1.6458924792E+01 2.0000E+00 3.749E-03 8.960 -9 -1.6458944878E+01 2.0000E+00 1.580E-03 8.536 -10 -1.6458949634E+01 2.0000E+00 4.564E-04 8.112 -Total number of SCF: 10 +1 -1.6160630366E+01 4.4693E-11 2.102E-01 15.345 +2 -1.6403047110E+01 2.0000E+00 1.281E-01 6.846 +3 -1.6453353369E+01 2.0000E+00 1.086E-01 7.469 +4 -1.6456158522E+01 2.0000E+00 4.554E-02 6.945 +5 -1.6458241357E+01 2.0000E+00 2.545E-02 7.281 +6 -1.6458824281E+01 2.0000E+00 9.113E-03 7.114 +7 -1.6458860992E+01 2.0000E+00 1.975E-03 6.667 +8 -1.6458880220E+01 2.0000E+00 1.208E-03 6.960 +9 -1.6458896132E+01 2.0000E+00 5.915E-04 7.509 +Total number of SCF: 9 -No.1 Exx outer loop. ACE timing: 3.177 (sec) -1 -1.6297779228E+01 2.0000E+00 3.016E-03 9.733 -2 -1.6298391051E+01 2.0000E+00 1.100E-02 17.752 -3 -1.6298436804E+01 2.0000E+00 1.279E-02 15.798 -4 -1.6298356190E+01 2.0000E+00 7.332E-03 19.538 -5 -1.6298332120E+01 2.0000E+00 2.016E-03 10.604 -6 -1.6298333086E+01 2.0000E+00 1.044E-03 9.151 -7 -1.6298331528E+01 2.0000E+00 6.348E-04 8.625 -8 -1.6298331307E+01 2.0000E+00 3.691E-04 9.391 -9 -1.6298333810E+01 2.0000E+00 6.574E-05 8.550 -10 -1.6298334622E+01 2.0000E+00 6.678E-05 9.018 -11 -1.6298335937E+01 2.0000E+00 2.573E-05 8.126 -12 -1.6298336335E+01 2.0000E+00 1.467E-05 8.572 -13 -1.6298336825E+01 2.0000E+00 8.506E-06 7.979 -14 -1.6298337054E+01 2.0000E+00 5.638E-06 7.900 -15 -1.6298337170E+01 2.0000E+00 2.698E-06 7.365 -16 -1.6298337208E+01 2.0000E+00 2.001E-06 7.472 -17 -1.6298337246E+01 2.0000E+00 8.628E-07 6.709 -Total number of SCF: 17 -Exx outer loop error: 4.6165722641e-04 +No.1 Exx outer loop. ACE timing: 2.388 (sec) +1 -1.6297733689E+01 2.0000E+00 3.035E-03 7.603 +2 -1.6298358179E+01 2.0000E+00 1.113E-02 7.360 +3 -1.6298382588E+01 2.0000E+00 1.197E-02 7.274 +4 -1.6298346651E+01 2.0000E+00 9.179E-03 7.682 +5 -1.6298308879E+01 2.0000E+00 2.399E-03 6.975 +6 -1.6298311296E+01 2.0000E+00 1.650E-03 7.136 +7 -1.6298327602E+01 2.0000E+00 1.068E-03 6.997 +8 -1.6298334895E+01 2.0000E+00 5.522E-04 6.913 +9 -1.6298335653E+01 2.0000E+00 2.589E-04 6.752 +10 -1.6298336696E+01 2.0000E+00 9.430E-05 6.673 +11 -1.6298337969E+01 2.0000E+00 6.621E-05 6.488 +12 -1.6298338831E+01 2.0000E+00 3.478E-05 6.621 +13 -1.6298340102E+01 2.0000E+00 2.259E-05 6.024 +14 -1.6298340441E+01 2.0000E+00 1.672E-05 6.474 +15 -1.6298341180E+01 2.0000E+00 9.287E-06 6.049 +16 -1.6298341403E+01 2.0000E+00 6.176E-06 5.736 +17 -1.6298341498E+01 2.0000E+00 4.202E-06 5.942 +18 -1.6298341605E+01 2.0000E+00 1.846E-06 5.524 +19 -1.6298341642E+01 2.0000E+00 1.180E-06 5.435 +20 -1.6298341662E+01 2.0000E+00 8.456E-07 5.477 +Total number of SCF: 20 +Exx outer loop error: 3.5761481658e-04 -No.2 Exx outer loop. ACE timing: 2.269 (sec) -1 -1.6298420455E+01 2.0000E+00 2.140E-04 8.238 -2 -1.6298427257E+01 2.0000E+00 1.106E-03 8.105 -3 -1.6298426916E+01 2.0000E+00 1.146E-03 8.351 -4 -1.6298426903E+01 2.0000E+00 1.046E-03 8.111 -5 -1.6298426802E+01 2.0000E+00 1.056E-03 8.147 -6 -1.6298426928E+01 2.0000E+00 1.024E-03 8.049 -7 -1.6298426830E+01 2.0000E+00 9.513E-04 8.508 -8 -1.6298426789E+01 2.0000E+00 9.235E-04 8.570 -9 -1.6298426763E+01 2.0000E+00 9.462E-04 8.599 -10 -1.6298420961E+01 2.0000E+00 3.883E-04 8.934 -11 -1.6298423009E+01 2.0000E+00 8.696E-05 7.980 -12 -1.6298423971E+01 2.0000E+00 4.509E-05 8.214 -13 -1.6298425877E+01 2.0000E+00 3.115E-05 8.353 -14 -1.6298426520E+01 2.0000E+00 2.330E-05 7.994 -15 -1.6298426713E+01 2.0000E+00 1.397E-05 10.759 -16 -1.6298426964E+01 2.0000E+00 1.019E-05 7.888 -17 -1.6298427102E+01 2.0000E+00 8.366E-06 8.161 -18 -1.6298427295E+01 2.0000E+00 5.580E-06 7.898 -19 -1.6298427387E+01 2.0000E+00 4.050E-06 7.603 -20 -1.6298427449E+01 2.0000E+00 2.598E-06 7.271 -21 -1.6298427476E+01 2.0000E+00 1.691E-06 7.017 -22 -1.6298427490E+01 2.0000E+00 1.167E-06 7.046 -23 -1.6298427501E+01 2.0000E+00 3.974E-07 6.814 -Total number of SCF: 23 -Exx outer loop error: 7.3519971899e-05 +No.2 Exx outer loop. ACE timing: 2.228 (sec) +1 -1.6298421723E+01 2.0000E+00 2.067E-04 6.121 +2 -1.6298427748E+01 2.0000E+00 1.055E-03 6.233 +3 -1.6298427543E+01 2.0000E+00 1.103E-03 6.654 +4 -1.6298426749E+01 2.0000E+00 1.057E-03 6.596 +5 -1.6298427597E+01 2.0000E+00 1.073E-03 6.748 +6 -1.6298427486E+01 2.0000E+00 1.140E-03 6.207 +7 -1.6298427501E+01 2.0000E+00 9.481E-04 6.575 +8 -1.6298427046E+01 2.0000E+00 8.670E-04 6.618 +9 -1.6298427034E+01 2.0000E+00 6.487E-04 6.949 +10 -1.6298424970E+01 2.0000E+00 6.961E-05 6.874 +11 -1.6298427306E+01 2.0000E+00 4.278E-05 6.522 +12 -1.6298427579E+01 2.0000E+00 2.476E-05 6.110 +13 -1.6298427737E+01 2.0000E+00 1.493E-05 5.972 +14 -1.6298427840E+01 2.0000E+00 1.504E-05 5.834 +15 -1.6298427906E+01 2.0000E+00 2.791E-06 5.412 +16 -1.6298427917E+01 2.0000E+00 2.135E-06 5.480 +17 -1.6298427928E+01 2.0000E+00 1.315E-06 5.341 +18 -1.6298427941E+01 2.0000E+00 8.505E-07 5.407 +Total number of SCF: 18 +Exx outer loop error: 6.5390118213e-05 -No.3 Exx outer loop. ACE timing: 2.269 (sec) -1 -1.6298429006E+01 2.0000E+00 3.318E-05 7.622 -2 -1.6298429205E+01 2.0000E+00 1.969E-04 7.081 -3 -1.6298429205E+01 2.0000E+00 2.065E-04 6.996 -4 -1.6298429191E+01 2.0000E+00 2.135E-04 7.949 -5 -1.6298429148E+01 2.0000E+00 1.421E-04 7.629 -6 -1.6298429136E+01 2.0000E+00 1.251E-04 7.814 -7 -1.6298429170E+01 2.0000E+00 1.318E-04 7.574 -8 -1.6298429144E+01 2.0000E+00 1.218E-04 7.162 -9 -1.6298429130E+01 2.0000E+00 1.190E-04 8.135 -10 -1.6298428936E+01 2.0000E+00 2.350E-05 8.038 -11 -1.6298428924E+01 2.0000E+00 1.148E-05 7.554 -12 -1.6298428939E+01 2.0000E+00 1.104E-05 7.940 -13 -1.6298429070E+01 2.0000E+00 5.109E-06 7.386 -14 -1.6298429112E+01 2.0000E+00 3.392E-06 7.073 -15 -1.6298429161E+01 2.0000E+00 2.866E-06 7.520 -16 -1.6298429199E+01 2.0000E+00 2.420E-06 6.768 -17 -1.6298429198E+01 2.0000E+00 2.108E-06 7.084 -18 -1.6298429210E+01 2.0000E+00 2.271E-06 6.708 -19 -1.6298429214E+01 2.0000E+00 2.681E-06 6.191 -20 -1.6298429212E+01 2.0000E+00 2.059E-06 6.538 -21 -1.6298429204E+01 2.0000E+00 2.737E-06 6.895 -22 -1.6298429212E+01 2.0000E+00 2.263E-06 6.630 -23 -1.6298429225E+01 2.0000E+00 7.280E-07 6.404 -Total number of SCF: 23 -Exx outer loop error: 1.4339509784e-05 +No.3 Exx outer loop. ACE timing: 2.220 (sec) +1 -1.6298429143E+01 2.0000E+00 2.956E-05 5.639 +2 -1.6298429268E+01 2.0000E+00 1.674E-04 5.970 +3 -1.6298429196E+01 2.0000E+00 1.740E-04 5.493 +4 -1.6298429193E+01 2.0000E+00 1.719E-04 5.580 +5 -1.6298429191E+01 2.0000E+00 1.695E-04 5.935 +6 -1.6298429242E+01 2.0000E+00 1.511E-04 5.664 +7 -1.6298429224E+01 2.0000E+00 1.154E-04 5.758 +8 -1.6298429243E+01 2.0000E+00 1.174E-04 5.607 +9 -1.6298429233E+01 2.0000E+00 1.149E-04 7.145 +10 -1.6298428973E+01 2.0000E+00 8.876E-05 6.068 +11 -1.6298429026E+01 2.0000E+00 6.282E-05 5.923 +12 -1.6298429090E+01 2.0000E+00 4.746E-05 5.676 +13 -1.6298429129E+01 2.0000E+00 3.814E-05 6.206 +14 -1.6298429167E+01 2.0000E+00 1.147E-05 5.806 +15 -1.6298429206E+01 2.0000E+00 2.943E-06 5.434 +16 -1.6298429247E+01 2.0000E+00 2.140E-06 5.188 +17 -1.6298429259E+01 2.0000E+00 1.265E-06 5.505 +18 -1.6298429269E+01 2.0000E+00 9.085E-07 5.316 +Total number of SCF: 18 +Exx outer loop error: 1.2981832141e-05 -No.4 Exx outer loop. ACE timing: 2.247 (sec) -1 -1.6298429277E+01 2.0000E+00 7.142E-06 7.251 -2 -1.6298429281E+01 2.0000E+00 4.098E-05 7.127 -3 -1.6298429281E+01 2.0000E+00 4.266E-05 6.766 -4 -1.6298429288E+01 2.0000E+00 4.320E-05 6.892 -5 -1.6298429279E+01 2.0000E+00 4.093E-05 7.091 -6 -1.6298429279E+01 2.0000E+00 3.707E-05 7.196 -7 -1.6298429274E+01 2.0000E+00 2.334E-05 6.697 -8 -1.6298429283E+01 2.0000E+00 9.645E-06 6.689 -9 -1.6298429290E+01 2.0000E+00 4.306E-06 6.936 -10 -1.6298429297E+01 2.0000E+00 4.239E-07 8.675 -Total number of SCF: 10 -Exx outer loop error: 2.8028725292e-06 +No.4 Exx outer loop. ACE timing: 2.233 (sec) +1 -1.6298429309E+01 2.0000E+00 5.882E-06 5.618 +2 -1.6298429312E+01 2.0000E+00 3.126E-05 5.128 +3 -1.6298429318E+01 2.0000E+00 3.267E-05 5.350 +4 -1.6298429323E+01 2.0000E+00 3.265E-05 5.265 +5 -1.6298429306E+01 2.0000E+00 2.805E-05 5.175 +6 -1.6298429314E+01 2.0000E+00 2.350E-05 5.152 +7 -1.6298429319E+01 2.0000E+00 2.197E-05 5.158 +8 -1.6298429329E+01 2.0000E+00 2.022E-05 5.258 +9 -1.6298429326E+01 2.0000E+00 1.878E-05 5.345 +10 -1.6298429286E+01 2.0000E+00 2.675E-06 5.461 +11 -1.6298429308E+01 2.0000E+00 2.277E-06 5.163 +12 -1.6298429305E+01 2.0000E+00 6.978E-07 5.069 +Total number of SCF: 12 +Exx outer loop error: 2.3846792347e-06 -No.5 Exx outer loop. ACE timing: 2.259 (sec) -1 -1.6298429284E+01 2.0000E+00 1.852E-06 7.227 -2 -1.6298429293E+01 2.0000E+00 8.842E-06 6.391 -3 -1.6298429296E+01 2.0000E+00 2.499E-06 6.292 -4 -1.6298429295E+01 2.0000E+00 1.318E-06 6.629 -5 -1.6298429296E+01 2.0000E+00 1.021E-06 6.161 -6 -1.6298429293E+01 2.0000E+00 5.931E-07 5.944 -Total number of SCF: 6 -Exx outer loop error: 6.4957035950e-07 +No.5 Exx outer loop. ACE timing: 2.225 (sec) +1 -1.6298429317E+01 2.0000E+00 1.420E-06 5.404 +2 -1.6298429313E+01 2.0000E+00 5.980E-06 4.890 +3 -1.6298429321E+01 2.0000E+00 1.710E-06 4.835 +4 -1.6298429319E+01 2.0000E+00 5.361E-07 4.948 +Total number of SCF: 4 +Exx outer loop error: 4.7284397486e-07 -No.6 Exx outer loop. ACE timing: 2.240 (sec) -1 -1.6298429294E+01 2.0000E+00 1.072E-06 6.808 -2 -1.6298429290E+01 2.0000E+00 2.385E-06 6.604 -3 -1.6298429301E+01 2.0000E+00 2.791E-07 6.086 +No.6 Exx outer loop. ACE timing: 2.234 (sec) +1 -1.6298429319E+01 2.0000E+00 1.218E-06 5.332 +2 -1.6298429322E+01 2.0000E+00 1.774E-06 4.653 +3 -1.6298429316E+01 2.0000E+00 3.539E-07 4.623 Total number of SCF: 3 -Exx outer loop error: 1.2329699617e-07 +Exx outer loop error: 9.2635871307e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298429054E+01 (Ha/atom) -Total free energy : -3.2596858109E+01 (Ha) -Band structure energy : -8.0210898194E+00 (Ha) -Exchange correlation energy : -7.8297416955E+00 (Ha) +Free energy per atom : -1.6298429131E+01 (Ha/atom) +Total free energy : -3.2596858261E+01 (Ha) +Band structure energy : -8.0210867859E+00 (Ha) +Exchange correlation energy : -7.8297419440E+00 (Ha) Self and correction energy : -4.8030086111E+01 (Ha) --Entropy*kb*T : -3.9039616209E-13 (Ha) -Fermi level : -1.2983786778E-01 (Ha) -RMS force : 3.1070064091E-02 (Ha/Bohr) -Maximum force : 3.1070064091E-02 (Ha/Bohr) -Time for force calculation : 0.089 (sec) +-Entropy*kb*T : -3.9097748801E-13 (Ha) +Fermi level : -1.2983735889E-01 (Ha) +RMS force : 3.1067648767E-02 (Ha/Bohr) +Maximum force : 3.1067648767E-02 (Ha/Bohr) +Time for force calculation : 0.081 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 784.622 sec +Total walltime : 536.674 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic index b6cc415d..2de76940 100644 --- a/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic +++ b/tests/O2_spin_HSE/high_accuracy/O2_spin_HSE.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259685810899904E+01 +Total free energy (Ha): -3.259685826122976E+01 Atomic forces (Ha/Bohr): - 8.7255209831E-09 2.4405669465E-08 3.1070064091E-02 - -8.7255209831E-09 -2.4405669465E-08 -3.1070064091E-02 + 2.1393652523E-07 -2.9376363261E-08 3.1067648766E-02 + -2.1393652523E-07 2.9376363261E-08 -3.1067648766E-02 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 9.1914881660E-01 + 9.1914952062E-01 diff --git a/tests/O2_spin_HSE/standard/O2_spin_HSE.refout b/tests/O2_spin_HSE/standard/O2_spin_HSE.refout index 0fb058d0..af07a465 100644 --- a/tests/O2_spin_HSE/standard/O2_spin_HSE.refout +++ b/tests/O2_spin_HSE/standard/O2_spin_HSE.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:35:02 2023 * +* Start time: Tue Sep 5 11:53:28 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -46,6 +46,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -73,6 +74,7 @@ Lattice vectors (Bohr): 0.000000000000000 20.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 20.000000000000000 Volume: 8.0000000000E+03 (Bohr^3) +Density: 3.9997500000E-03 (amu/Bohr^3), 4.4820690783E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -93,135 +95,132 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.999 Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 1.28 GB -Estimated memory per processor : 27.37 MB +Estimated total memory usage : 1.61 GB +Estimated memory per processor : 34.26 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6449187664E+01 2.0000E+00 1.164E-01 1.238 -2 -1.6457225201E+01 2.0000E+00 8.406E-02 0.490 -3 -1.6459330096E+01 2.0000E+00 1.519E-02 0.461 -4 -1.6459339311E+01 2.0000E+00 9.664E-03 0.472 -5 -1.6459366434E+01 2.0000E+00 1.604E-03 0.459 -6 -1.6459369383E+01 2.0000E+00 1.044E-03 0.473 -7 -1.6459376463E+01 2.0000E+00 4.002E-04 0.454 +1 -1.6449128309E+01 2.0000E+00 1.164E-01 0.912 +2 -1.6457160410E+01 2.0000E+00 8.396E-02 0.332 +3 -1.6459335474E+01 2.0000E+00 1.538E-02 0.320 +4 -1.6459342334E+01 2.0000E+00 9.766E-03 0.328 +5 -1.6459372430E+01 2.0000E+00 1.630E-03 0.314 +6 -1.6459375028E+01 2.0000E+00 1.010E-03 0.329 +7 -1.6459380299E+01 2.0000E+00 3.420E-04 0.312 Total number of SCF: 7 -No.1 Exx outer loop. ACE timing: 0.128 (sec) -1 -1.6298488251E+01 2.0000E+00 7.146E-03 0.573 -2 -1.6298713058E+01 2.0000E+00 9.322E-03 0.544 -3 -1.6298735577E+01 2.0000E+00 1.334E-02 0.554 -4 -1.6298665886E+01 2.0000E+00 8.356E-04 0.538 -5 -1.6298671787E+01 2.0000E+00 4.944E-04 0.512 -6 -1.6298671746E+01 2.0000E+00 3.870E-04 0.518 -7 -1.6298673187E+01 2.0000E+00 1.882E-04 0.510 -8 -1.6298674907E+01 2.0000E+00 1.662E-04 0.530 -9 -1.6298678544E+01 2.0000E+00 7.665E-05 0.521 -10 -1.6298681317E+01 2.0000E+00 2.890E-05 0.517 -11 -1.6298682297E+01 2.0000E+00 2.047E-05 0.495 -12 -1.6298683222E+01 2.0000E+00 1.501E-05 0.490 -13 -1.6298684044E+01 2.0000E+00 8.823E-06 0.478 -14 -1.6298684304E+01 2.0000E+00 4.924E-06 0.465 -15 -1.6298684459E+01 2.0000E+00 3.335E-06 0.467 -16 -1.6298684561E+01 2.0000E+00 1.338E-06 0.461 -17 -1.6298684590E+01 2.0000E+00 6.238E-07 0.457 +No.1 Exx outer loop. ACE timing: 0.108 (sec) +1 -1.6298488625E+01 2.0000E+00 7.147E-03 0.414 +2 -1.6298717407E+01 2.0000E+00 9.388E-03 0.413 +3 -1.6298723185E+01 2.0000E+00 1.266E-02 0.454 +4 -1.6298673419E+01 2.0000E+00 7.310E-04 0.368 +5 -1.6298675000E+01 2.0000E+00 4.561E-04 0.362 +6 -1.6298675799E+01 2.0000E+00 3.900E-04 0.384 +7 -1.6298677344E+01 2.0000E+00 1.911E-04 0.372 +8 -1.6298678546E+01 2.0000E+00 1.476E-04 0.391 +9 -1.6298683273E+01 2.0000E+00 8.362E-05 0.377 +10 -1.6298685814E+01 2.0000E+00 2.461E-05 0.364 +11 -1.6298686321E+01 2.0000E+00 1.987E-05 0.361 +12 -1.6298687662E+01 2.0000E+00 1.053E-05 0.338 +13 -1.6298687881E+01 2.0000E+00 7.402E-06 0.373 +14 -1.6298688268E+01 2.0000E+00 4.351E-06 0.333 +15 -1.6298688357E+01 2.0000E+00 3.173E-06 0.336 +16 -1.6298688460E+01 2.0000E+00 1.008E-06 0.329 +17 -1.6298688474E+01 2.0000E+00 7.572E-07 0.333 Total number of SCF: 17 -Exx outer loop error: 4.2022383832e-04 +Exx outer loop error: 4.3666024352e-04 -No.2 Exx outer loop. ACE timing: 0.074 (sec) -1 -1.6298769818E+01 2.0000E+00 5.092E-04 0.501 -2 -1.6298773569E+01 2.0000E+00 1.007E-03 0.529 -3 -1.6298764674E+01 2.0000E+00 1.183E-03 0.509 -4 -1.6298766714E+01 2.0000E+00 1.192E-03 0.527 -5 -1.6298771495E+01 2.0000E+00 6.681E-04 0.490 -6 -1.6298771133E+01 2.0000E+00 5.463E-04 0.506 -7 -1.6298772041E+01 2.0000E+00 1.696E-04 0.506 -8 -1.6298772500E+01 2.0000E+00 1.678E-04 0.486 -9 -1.6298772168E+01 2.0000E+00 1.686E-04 0.487 -10 -1.6298772916E+01 2.0000E+00 1.989E-05 0.506 -11 -1.6298773433E+01 2.0000E+00 2.495E-05 0.476 -12 -1.6298773501E+01 2.0000E+00 1.135E-05 0.470 -13 -1.6298773577E+01 2.0000E+00 7.033E-06 0.498 -14 -1.6298773557E+01 2.0000E+00 3.944E-06 0.459 -15 -1.6298773600E+01 2.0000E+00 3.362E-06 0.496 -16 -1.6298773695E+01 2.0000E+00 1.896E-06 0.460 -17 -1.6298773728E+01 2.0000E+00 1.303E-06 0.458 -18 -1.6298773749E+01 2.0000E+00 9.311E-07 0.459 -Total number of SCF: 18 -Exx outer loop error: 6.9201643286e-05 +No.2 Exx outer loop. ACE timing: 0.077 (sec) +1 -1.6298770819E+01 2.0000E+00 4.902E-04 0.369 +2 -1.6298774024E+01 2.0000E+00 9.410E-04 0.383 +3 -1.6298766020E+01 2.0000E+00 9.893E-04 0.375 +4 -1.6298764690E+01 2.0000E+00 8.836E-04 0.355 +5 -1.6298764109E+01 2.0000E+00 8.981E-04 0.380 +6 -1.6298752170E+01 2.0000E+00 9.313E-04 0.387 +7 -1.6298773356E+01 2.0000E+00 1.002E-03 0.353 +8 -1.6298773800E+01 2.0000E+00 7.041E-04 0.345 +9 -1.6298773866E+01 2.0000E+00 7.300E-04 0.377 +10 -1.6298773704E+01 2.0000E+00 1.140E-03 0.380 +11 -1.6298772293E+01 2.0000E+00 5.885E-04 0.387 +12 -1.6298763079E+01 2.0000E+00 2.751E-04 0.359 +13 -1.6298762430E+01 2.0000E+00 1.996E-04 0.388 +14 -1.6298767106E+01 2.0000E+00 3.535E-04 0.395 +15 -1.6298766860E+01 2.0000E+00 5.658E-04 0.378 +16 -1.6298770352E+01 2.0000E+00 1.452E-04 0.369 +17 -1.6298771630E+01 2.0000E+00 4.831E-05 0.356 +18 -1.6298772228E+01 2.0000E+00 2.063E-05 0.373 +19 -1.6298773560E+01 2.0000E+00 1.983E-05 0.352 +20 -1.6298773834E+01 2.0000E+00 2.118E-05 0.355 +21 -1.6298774035E+01 2.0000E+00 4.134E-06 0.341 +22 -1.6298774134E+01 2.0000E+00 1.797E-06 0.334 +23 -1.6298774186E+01 2.0000E+00 2.056E-06 0.331 +24 -1.6298774205E+01 2.0000E+00 7.135E-07 0.357 +Total number of SCF: 24 +Exx outer loop error: 7.0919333189e-05 -No.3 Exx outer loop. ACE timing: 0.068 (sec) -1 -1.6298775318E+01 2.0000E+00 7.388E-05 0.474 -2 -1.6298775427E+01 2.0000E+00 1.832E-04 0.490 -3 -1.6298774692E+01 2.0000E+00 2.134E-04 0.486 -4 -1.6298774709E+01 2.0000E+00 1.523E-04 0.477 -5 -1.6298774605E+01 2.0000E+00 1.251E-04 0.488 -6 -1.6298774827E+01 2.0000E+00 9.805E-05 0.480 -7 -1.6298775135E+01 2.0000E+00 4.891E-05 0.484 -8 -1.6298775215E+01 2.0000E+00 2.551E-05 0.470 -9 -1.6298775251E+01 2.0000E+00 7.405E-06 0.470 -10 -1.6298775404E+01 2.0000E+00 5.124E-06 0.465 -11 -1.6298775420E+01 2.0000E+00 2.420E-06 0.472 -12 -1.6298775432E+01 2.0000E+00 1.406E-06 0.459 -13 -1.6298775446E+01 2.0000E+00 1.669E-06 0.448 -14 -1.6298775442E+01 2.0000E+00 1.182E-06 0.455 -15 -1.6298775447E+01 2.0000E+00 6.421E-07 0.447 -Total number of SCF: 15 -Exx outer loop error: 1.3702905627e-05 +No.3 Exx outer loop. ACE timing: 0.072 (sec) +1 -1.6298775416E+01 2.0000E+00 6.452E-05 0.347 +2 -1.6298775494E+01 2.0000E+00 1.539E-04 0.344 +3 -1.6298775349E+01 2.0000E+00 1.835E-04 0.353 +4 -1.6298775328E+01 2.0000E+00 1.304E-04 0.330 +5 -1.6298775252E+01 2.0000E+00 7.385E-05 0.350 +6 -1.6298775300E+01 2.0000E+00 4.168E-05 0.340 +7 -1.6298775388E+01 2.0000E+00 2.028E-05 0.334 +8 -1.6298775481E+01 2.0000E+00 1.575E-06 0.328 +9 -1.6298775490E+01 2.0000E+00 2.861E-06 0.335 +10 -1.6298775505E+01 2.0000E+00 6.976E-07 0.335 +Total number of SCF: 10 +Exx outer loop error: 1.3347778731e-05 -No.4 Exx outer loop. ACE timing: 0.067 (sec) -1 -1.6298775506E+01 2.0000E+00 1.493E-05 0.492 -2 -1.6298775508E+01 2.0000E+00 3.811E-05 0.458 -3 -1.6298775497E+01 2.0000E+00 4.519E-05 0.474 -4 -1.6298775501E+01 2.0000E+00 3.255E-05 0.440 -5 -1.6298775502E+01 2.0000E+00 2.000E-05 0.460 -6 -1.6298775499E+01 2.0000E+00 7.449E-06 0.458 -7 -1.6298775498E+01 2.0000E+00 5.279E-06 0.438 -8 -1.6298775499E+01 2.0000E+00 2.072E-06 0.428 -9 -1.6298775498E+01 2.0000E+00 2.017E-06 0.445 -10 -1.6298775516E+01 2.0000E+00 7.459E-07 0.432 +No.4 Exx outer loop. ACE timing: 0.071 (sec) +1 -1.6298775543E+01 2.0000E+00 1.188E-05 0.358 +2 -1.6298775543E+01 2.0000E+00 2.875E-05 0.334 +3 -1.6298775546E+01 2.0000E+00 2.064E-05 0.312 +4 -1.6298775540E+01 2.0000E+00 1.886E-05 0.311 +5 -1.6298775542E+01 2.0000E+00 1.778E-05 0.335 +6 -1.6298775546E+01 2.0000E+00 1.425E-05 0.321 +7 -1.6298775544E+01 2.0000E+00 1.178E-05 0.324 +8 -1.6298775544E+01 2.0000E+00 7.971E-06 0.315 +9 -1.6298775541E+01 2.0000E+00 6.205E-06 0.361 +10 -1.6298775546E+01 2.0000E+00 6.849E-07 0.316 Total number of SCF: 10 -Exx outer loop error: 2.8564098201e-06 +Exx outer loop error: 2.3672896199e-06 -No.5 Exx outer loop. ACE timing: 0.067 (sec) -1 -1.6298775515E+01 2.0000E+00 3.300E-06 0.473 -2 -1.6298775521E+01 2.0000E+00 8.234E-06 0.441 -3 -1.6298775509E+01 2.0000E+00 6.180E-06 0.437 -4 -1.6298775513E+01 2.0000E+00 6.245E-06 0.430 -5 -1.6298775520E+01 2.0000E+00 6.157E-06 0.422 -6 -1.6298775516E+01 2.0000E+00 6.150E-06 0.421 -7 -1.6298775525E+01 2.0000E+00 6.023E-06 0.432 -8 -1.6298775516E+01 2.0000E+00 5.884E-06 0.415 -9 -1.6298775515E+01 2.0000E+00 5.501E-06 0.438 -10 -1.6298775515E+01 2.0000E+00 1.676E-06 0.439 -11 -1.6298775508E+01 2.0000E+00 4.805E-07 0.443 -Total number of SCF: 11 -Exx outer loop error: 5.4096178226e-07 +No.5 Exx outer loop. ACE timing: 0.071 (sec) +1 -1.6298775547E+01 2.0000E+00 2.310E-06 0.343 +2 -1.6298775546E+01 2.0000E+00 5.498E-06 0.313 +3 -1.6298775543E+01 2.0000E+00 2.565E-06 0.318 +4 -1.6298775544E+01 2.0000E+00 2.126E-06 0.319 +5 -1.6298775551E+01 2.0000E+00 1.215E-06 0.311 +6 -1.6298775539E+01 2.0000E+00 2.269E-07 0.309 +Total number of SCF: 6 +Exx outer loop error: 5.1015782643e-07 -No.6 Exx outer loop. ACE timing: 0.068 (sec) -1 -1.6298775511E+01 2.0000E+00 8.270E-07 0.471 +No.6 Exx outer loop. ACE timing: 0.071 (sec) +1 -1.6298775540E+01 2.0000E+00 3.567E-07 0.339 Total number of SCF: 1 -Exx outer loop error: 3.6506402012e-08 +Exx outer loop error: 2.6664410790e-08 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6298775438E+01 (Ha/atom) -Total free energy : -3.2597550876E+01 (Ha) -Band structure energy : -8.0208768733E+00 (Ha) -Exchange correlation energy : -7.8299465801E+00 (Ha) +Free energy per atom : -1.6298775487E+01 (Ha/atom) +Total free energy : -3.2597550974E+01 (Ha) +Band structure energy : -8.0208806308E+00 (Ha) +Exchange correlation energy : -7.8299466255E+00 (Ha) Self and correction energy : -4.8028233149E+01 (Ha) --Entropy*kb*T : -1.8518849820E-13 (Ha) -Fermi level : -1.2982164114E-01 (Ha) -RMS force : 3.2311795511E-02 (Ha/Bohr) -Maximum force : 3.2311795511E-02 (Ha/Bohr) +-Entropy*kb*T : -1.8598353427E-13 (Ha) +Fermi level : -1.2982109363E-01 (Ha) +RMS force : 3.2311047681E-02 (Ha/Bohr) +Maximum force : 3.2311047681E-02 (Ha/Bohr) Time for force calculation : 0.013 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 39.776 sec +Total walltime : 27.999 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic b/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic index 873e480d..4ea57cfc 100644 --- a/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic +++ b/tests/O2_spin_HSE/standard/O2_spin_HSE.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.5000000000 0.5000000000 0.4428355459 0.5000000000 0.5000000000 0.5571644541 -Total free energy (Ha): -3.259755087576090E+01 +Total free energy (Ha): -3.259755097364679E+01 Atomic forces (Ha/Bohr): - -7.1689056428E-09 5.4652282383E-08 3.2311795511E-02 - 7.1689056428E-09 -5.4652282383E-08 -3.2311795511E-02 + 5.9555588433E-08 -4.4906037431E-08 3.2311047681E-02 + -5.9555588433E-08 4.4906037431E-08 -3.2311047681E-02 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 9.0324671426E-01 + 9.0324679149E-01 diff --git a/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refout b/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refout index fdcc30f7..3af75303 100644 --- a/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refout +++ b/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:18:49 2023 * +* Start time: Tue Sep 5 13:53:11 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 18.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.000000000000000 Volume: 6.8040000000E+03 (Bohr^3) +Density: 4.7029394474E-03 (amu/Bohr^3), 5.2700542469E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,48 +82,49 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 7.67 7.67 7.67 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 254.05 MB -Estimated memory per processor : 2.65 MB +Estimated total memory usage : 295.72 MB +Estimated memory per processor : 3.08 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6418366575E+01 2.0000E+00 1.174E-01 0.240 -2 -1.6424522476E+01 2.0000E+00 5.837E-02 0.088 -3 -1.6426653165E+01 2.0000E+00 4.965E-02 0.088 -4 -1.6425778256E+01 2.0000E+00 1.216E-02 0.086 -5 -1.6425733751E+01 2.0000E+00 3.181E-03 0.084 -6 -1.6425735371E+01 2.0000E+00 1.239E-03 0.084 -7 -1.6425740089E+01 2.0000E+00 2.773E-04 0.084 -8 -1.6425745933E+01 2.0000E+00 1.803E-04 0.082 -9 -1.6425752778E+01 2.0000E+00 9.992E-05 0.087 -10 -1.6425758167E+01 2.0000E+00 4.198E-05 0.080 -11 -1.6425759777E+01 2.0000E+00 2.607E-05 0.082 -12 -1.6425761313E+01 2.0000E+00 8.708E-06 0.079 -13 -1.6425761585E+01 2.0000E+00 6.359E-06 0.080 -14 -1.6425761850E+01 2.0000E+00 2.747E-06 0.075 -15 -1.6425761940E+01 2.0000E+00 1.433E-06 0.074 -16 -1.6425761971E+01 2.0000E+00 8.875E-07 0.072 +1 -1.6418347382E+01 2.0000E+00 1.174E-01 0.181 +2 -1.6424509959E+01 2.0000E+00 5.835E-02 0.062 +3 -1.6426649447E+01 2.0000E+00 4.960E-02 0.061 +4 -1.6425776756E+01 2.0000E+00 1.206E-02 0.059 +5 -1.6425733438E+01 2.0000E+00 3.175E-03 0.058 +6 -1.6425735287E+01 2.0000E+00 1.245E-03 0.057 +7 -1.6425739609E+01 2.0000E+00 2.739E-04 0.055 +8 -1.6425744880E+01 2.0000E+00 1.761E-04 0.056 +9 -1.6425751863E+01 2.0000E+00 9.773E-05 0.071 +10 -1.6425757756E+01 2.0000E+00 4.192E-05 0.055 +11 -1.6425759604E+01 2.0000E+00 2.532E-05 0.055 +12 -1.6425761381E+01 2.0000E+00 8.360E-06 0.052 +13 -1.6425761637E+01 2.0000E+00 7.006E-06 0.053 +14 -1.6425761873E+01 2.0000E+00 2.942E-06 0.051 +15 -1.6425761984E+01 2.0000E+00 1.504E-06 0.050 +16 -1.6425762026E+01 2.0000E+00 8.759E-07 0.047 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6425761971E+01 (Ha/atom) -Total free energy : -3.2851523943E+01 (Ha) -Band structure energy : -6.6933962958E+00 (Ha) -Exchange correlation energy : -7.9372271670E+00 (Ha) +Free energy per atom : -1.6425762026E+01 (Ha/atom) +Total free energy : -3.2851524052E+01 (Ha) +Band structure energy : -6.6934010675E+00 (Ha) +Exchange correlation energy : -7.9372267487E+00 (Ha) Self and correction energy : -4.8034027069E+01 (Ha) --Entropy*kb*T : -4.4227952654E-11 (Ha) -Fermi level : -3.0515899739E-01 (Ha) -RMS force : 1.5695527737E-01 (Ha/Bohr) -Maximum force : 1.5695527737E-01 (Ha/Bohr) +-Entropy*kb*T : -4.4227534296E-11 (Ha) +Fermi level : -3.0515940428E-01 (Ha) +RMS force : 1.5695509892E-01 (Ha/Bohr) +Maximum force : 1.5695509892E-01 (Ha/Bohr) Time for force calculation : 0.004 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.903 sec +Total walltime : 1.218 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refstatic b/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refstatic index ed6a1d0d..1c7a4a67 100644 --- a/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refstatic +++ b/tests/O2spin_spin_paral/high_accuracy/O2spin_spin_paral.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.285152394264437E+01 +Total free energy (Ha): -3.285152405174387E+01 Atomic forces (Ha/Bohr): - 1.5695527737E-01 -2.8897478537E-07 1.9517263584E-07 - -1.5695527737E-01 2.8897478537E-07 -1.9517263584E-07 + 1.5695509892E-01 -2.1084390019E-07 1.1516999705E-07 + -1.5695509892E-01 2.1084390019E-07 -1.1516999705E-07 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 8.0235791309E-01 + 8.0466079041E-01 diff --git a/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refout b/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refout index 34c5dea3..46d81e68 100644 --- a/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refout +++ b/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:00 2023 * +* Start time: Tue Sep 5 11:58:01 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -60,6 +61,7 @@ Lattice vectors (Bohr): 0.000000000000000 18.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 18.000000000000000 Volume: 6.8040000000E+03 (Bohr^3) +Density: 4.7029394474E-03 (amu/Bohr^3), 5.2700542469E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,49 +82,50 @@ Total number of atoms : 2 Total number of electrons : 12 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 7.67 7.67 7.67 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 254.05 MB -Estimated memory per processor : 5.29 MB +Estimated total memory usage : 295.71 MB +Estimated memory per processor : 6.16 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -1.6420090556E+01 2.0000E+00 1.176E-01 0.384 -2 -1.6424551974E+01 2.0000E+00 5.677E-02 0.156 -3 -1.6425865881E+01 2.0000E+00 1.966E-02 0.157 -4 -1.6425844359E+01 2.0000E+00 1.715E-02 0.155 -5 -1.6425731118E+01 2.0000E+00 1.739E-03 0.154 -6 -1.6425734090E+01 2.0000E+00 6.897E-04 0.153 -7 -1.6425740324E+01 2.0000E+00 2.363E-04 0.151 -8 -1.6425748334E+01 2.0000E+00 1.305E-04 0.150 -9 -1.6425754877E+01 2.0000E+00 6.817E-05 0.151 -10 -1.6425758963E+01 2.0000E+00 3.051E-05 0.146 -11 -1.6425760553E+01 2.0000E+00 1.710E-05 0.147 -12 -1.6425761471E+01 2.0000E+00 7.392E-06 0.140 -13 -1.6425761615E+01 2.0000E+00 5.192E-06 0.142 -14 -1.6425761886E+01 2.0000E+00 3.016E-06 0.136 -15 -1.6425761945E+01 2.0000E+00 2.144E-06 0.137 -16 -1.6425761959E+01 2.0000E+00 1.122E-06 0.135 -17 -1.6425761986E+01 2.0000E+00 7.651E-07 0.134 +1 -1.6420071353E+01 2.0000E+00 1.176E-01 0.293 +2 -1.6424548184E+01 2.0000E+00 5.677E-02 0.109 +3 -1.6425867391E+01 2.0000E+00 1.976E-02 0.107 +4 -1.6425843219E+01 2.0000E+00 1.706E-02 0.105 +5 -1.6425731683E+01 2.0000E+00 1.734E-03 0.107 +6 -1.6425734525E+01 2.0000E+00 6.882E-04 0.102 +7 -1.6425739697E+01 2.0000E+00 2.341E-04 0.101 +8 -1.6425747344E+01 2.0000E+00 1.284E-04 0.101 +9 -1.6425753830E+01 2.0000E+00 6.729E-05 0.103 +10 -1.6425758645E+01 2.0000E+00 3.024E-05 0.099 +11 -1.6425760444E+01 2.0000E+00 1.707E-05 0.099 +12 -1.6425761518E+01 2.0000E+00 7.322E-06 0.092 +13 -1.6425761669E+01 2.0000E+00 5.071E-06 0.093 +14 -1.6425761938E+01 2.0000E+00 3.279E-06 0.088 +15 -1.6425761996E+01 2.0000E+00 1.774E-06 0.089 +16 -1.6425762016E+01 2.0000E+00 1.030E-06 0.088 +17 -1.6425762042E+01 2.0000E+00 6.505E-07 0.086 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.6425761986E+01 (Ha/atom) -Total free energy : -3.2851523971E+01 (Ha) -Band structure energy : -6.6933963062E+00 (Ha) -Exchange correlation energy : -7.9372262365E+00 (Ha) +Free energy per atom : -1.6425762042E+01 (Ha/atom) +Total free energy : -3.2851524085E+01 (Ha) +Band structure energy : -6.6933960434E+00 (Ha) +Exchange correlation energy : -7.9372263856E+00 (Ha) Self and correction energy : -4.8034027069E+01 (Ha) --Entropy*kb*T : -4.4225690759E-11 (Ha) -Fermi level : -3.0515894890E-01 (Ha) -RMS force : 1.5695478898E-01 (Ha/Bohr) -Maximum force : 1.5695478898E-01 (Ha/Bohr) +-Entropy*kb*T : -4.4226214858E-11 (Ha) +Fermi level : -3.0515895178E-01 (Ha) +RMS force : 1.5695481281E-01 (Ha/Bohr) +Maximum force : 1.5695481281E-01 (Ha/Bohr) Time for force calculation : 0.006 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.330 sec +Total walltime : 1.983 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refstatic b/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refstatic index a8281b54..e3ed3377 100644 --- a/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refstatic +++ b/tests/O2spin_spin_paral/standard/O2spin_spin_paral.refstatic @@ -4,7 +4,10 @@ Fractional coordinates of O: 0.4285714286 0.5000000000 0.5000000000 0.5714285714 0.5000000000 0.5000000000 -Total free energy (Ha): -3.285152397116762E+01 +Total free energy (Ha): -3.285152408473468E+01 Atomic forces (Ha/Bohr): - 1.5695478898E-01 -2.7649152604E-08 -4.6510956212E-08 - -1.5695478898E-01 2.7649152604E-08 4.6510956212E-08 + 1.5695481281E-01 -2.5071368399E-08 -2.1611047111E-10 + -1.5695481281E-01 2.5071368399E-08 2.1611047111E-10 +Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) + 9.4452026925E-01 + 9.4324659323E-01 diff --git a/tests/P_triclinic/high_accuracy/P_triclinic.refout b/tests/P_triclinic/high_accuracy/P_triclinic.refout index c19fdeda..e31b4c48 100644 --- a/tests/P_triclinic/high_accuracy/P_triclinic.refout +++ b/tests/P_triclinic/high_accuracy/P_triclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:19 2023 * +* Start time: Tue Sep 5 13:53:36 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -4.088485787806322 6.987919071976624 -0.251537286323758 0.000000000000000 0.000000000000000 8.199999999999999 Volume: 4.1703809525E+02 (Bohr^3) +Density: 2.9708328666E-01 (amu/Bohr^3), 3.3290775994E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,31 +81,32 @@ Total number of atoms : 4 Total number of electrons : 20 Atom type 1 (valence electrons) : P 5 Pseudopotential : ../psps/15_P_5_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 30.973762 Pseudocharge radii of atom type 1 : 7.62 7.62 7.61 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 293.18 MB -Estimated memory per processor : 3.05 MB +Estimated total memory usage : 343.70 MB +Estimated memory per processor : 3.58 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.7454347894E+00 1.303E-01 1.285 -2 -6.8343436465E+00 1.125E-01 0.466 -3 -6.8633058798E+00 7.585E-02 0.457 -4 -6.8690050772E+00 6.639E-02 0.437 -5 -6.8752531032E+00 2.630E-02 0.425 -6 -6.8762757465E+00 9.606E-03 0.431 -7 -6.8763039605E+00 9.429E-03 0.421 -8 -6.8763997218E+00 4.408E-03 0.422 -9 -6.8764215502E+00 2.442E-03 0.406 -10 -6.8764277707E+00 1.132E-03 0.436 -11 -6.8764294710E+00 1.913E-04 0.389 -12 -6.8764295018E+00 1.228E-04 0.361 -13 -6.8764295205E+00 3.665E-05 0.361 -14 -6.8764295132E+00 2.217E-05 0.344 -15 -6.8764295174E+00 6.531E-06 0.330 -16 -6.8764295146E+00 1.950E-06 0.348 -17 -6.8764295209E+00 9.624E-07 0.302 +1 -6.7454347894E+00 1.158E-01 1.044 +2 -6.8343436465E+00 9.921E-02 0.369 +3 -6.8633058798E+00 6.689E-02 0.379 +4 -6.8690050772E+00 5.855E-02 0.347 +5 -6.8752531032E+00 2.320E-02 0.374 +6 -6.8762757465E+00 8.481E-03 0.387 +7 -6.8763039605E+00 8.326E-03 0.328 +8 -6.8763997218E+00 3.889E-03 0.339 +9 -6.8764215502E+00 2.155E-03 0.344 +10 -6.8764277707E+00 9.985E-04 0.318 +11 -6.8764294710E+00 1.700E-04 0.340 +12 -6.8764295018E+00 1.085E-04 0.281 +13 -6.8764295205E+00 3.257E-05 0.275 +14 -6.8764295132E+00 1.958E-05 0.263 +15 -6.8764295174E+00 5.776E-06 0.256 +16 -6.8764295146E+00 1.747E-06 0.263 +17 -6.8764295209E+00 8.500E-07 0.243 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -113,18 +116,18 @@ Total free energy : -2.7505718084E+01 (Ha) Band structure energy : 1.0823137239E+00 (Ha) Exchange correlation energy : -8.3771726535E+00 (Ha) Self and correction energy : -5.3689804998E+01 (Ha) --Entropy*kb*T : -8.1320110147E-05 (Ha) +-Entropy*kb*T : -8.1320110153E-05 (Ha) Fermi level : 2.6926610817E-01 (Ha) -RMS force : 6.2337821252E-02 (Ha/Bohr) -Maximum force : 6.7423111929E-02 (Ha/Bohr) -Time for force calculation : 0.067 (sec) -Pressure : 3.9141328944E+01 (GPa) -Maximum stress : 7.2124077851E+01 (GPa) -Time for stress calculation : 0.164 (sec) +RMS force : 6.2337821251E-02 (Ha/Bohr) +Maximum force : 6.7423111931E-02 (Ha/Bohr) +Time for force calculation : 0.056 (sec) +Pressure : 3.9141328945E+01 (GPa) +Maximum stress : 7.2124077853E+01 (GPa) +Time for stress calculation : 0.114 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.063 sec +Total walltime : 6.992 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/P_triclinic/high_accuracy/P_triclinic.refstatic b/tests/P_triclinic/high_accuracy/P_triclinic.refstatic index d74f7c12..28e1252a 100644 --- a/tests/P_triclinic/high_accuracy/P_triclinic.refstatic +++ b/tests/P_triclinic/high_accuracy/P_triclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -2.750571808370932E+01 +Total free energy (Ha): -2.750571808371377E+01 Atomic forces (Ha/Bohr): - 4.9520879711E-02 -4.4949784311E-02 -8.5484141975E-03 - -4.9520643977E-02 4.4949707178E-02 8.5486138262E-03 - -4.1405411210E-02 3.9505456459E-02 1.6694226816E-03 - 4.1405175476E-02 -3.9505379326E-02 -1.6696223102E-03 + 4.9520879707E-02 -4.4949784315E-02 -8.5484142066E-03 + -4.9520643974E-02 4.4949707181E-02 8.5486138307E-03 + -4.1405411208E-02 3.9505456456E-02 1.6694226878E-03 + 4.1405175474E-02 -3.9505379322E-02 -1.6696223120E-03 Stress (GPa): - -6.1073797919E+01 2.1849453994E+00 3.0321506145E+01 - 2.1849453994E+00 -7.2124077851E+01 3.5781859622E+01 - 3.0321506145E+01 3.5781859622E+01 1.5773888939E+01 + -6.1073797919E+01 2.1849453983E+00 3.0321506144E+01 + 2.1849453983E+00 -7.2124077853E+01 3.5781859623E+01 + 3.0321506144E+01 3.5781859623E+01 1.5773888938E+01 diff --git a/tests/P_triclinic/standard/P_triclinic.refout b/tests/P_triclinic/standard/P_triclinic.refout index 26b148ff..d790704e 100644 --- a/tests/P_triclinic/standard/P_triclinic.refout +++ b/tests/P_triclinic/standard/P_triclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:26 2023 * +* Start time: Tue Sep 5 11:58:23 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -4.088485787806322 6.987919071976624 -0.251537286323758 0.000000000000000 0.000000000000000 8.199999999999999 Volume: 4.1703809525E+02 (Bohr^3) +Density: 2.9708328666E-01 (amu/Bohr^3), 3.3290775994E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,29 +81,30 @@ Total number of atoms : 4 Total number of electrons : 20 Atom type 1 (valence electrons) : P 5 Pseudopotential : ../psps/15_P_5_1.8_1.9_pbe_n_v1.0.psp8 +Atomic mass : 30.973762 Pseudocharge radii of atom type 1 : 8.09 8.10 8.20 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 63.36 MB -Estimated memory per processor : 1.32 MB +Estimated total memory usage : 74.31 MB +Estimated memory per processor : 1.55 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -6.8468583026E+00 7.848E-02 0.477 -2 -6.8736451934E+00 3.236E-02 0.158 -3 -6.8756497317E+00 2.101E-02 0.153 -4 -6.8760003125E+00 1.689E-02 0.154 -5 -6.8763407750E+00 8.326E-03 0.180 -6 -6.8764244320E+00 2.967E-03 0.148 -7 -6.8764248990E+00 2.275E-03 0.143 -8 -6.8764303327E+00 6.941E-04 0.138 -9 -6.8764304695E+00 4.770E-04 0.137 -10 -6.8764308034E+00 1.638E-04 0.135 -11 -6.8764308514E+00 4.209E-05 0.131 -12 -6.8764308437E+00 1.287E-05 0.125 -13 -6.8764308519E+00 5.277E-06 0.118 -14 -6.8764308501E+00 1.209E-06 0.115 -15 -6.8764308617E+00 4.930E-07 0.108 +1 -6.8468583026E+00 7.120E-02 0.391 +2 -6.8736451934E+00 2.875E-02 0.135 +3 -6.8756497317E+00 1.857E-02 0.131 +4 -6.8760003125E+00 1.490E-02 0.131 +5 -6.8763407750E+00 7.352E-03 0.129 +6 -6.8764244320E+00 2.618E-03 0.126 +7 -6.8764248990E+00 2.007E-03 0.119 +8 -6.8764303327E+00 6.125E-04 0.119 +9 -6.8764304695E+00 4.217E-04 0.119 +10 -6.8764308034E+00 1.448E-04 0.116 +11 -6.8764308514E+00 3.718E-05 0.111 +12 -6.8764308437E+00 1.136E-05 0.106 +13 -6.8764308519E+00 4.655E-06 0.102 +14 -6.8764308501E+00 1.070E-06 0.098 +15 -6.8764308617E+00 4.354E-07 0.092 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -111,18 +114,18 @@ Total free energy : -2.7505723447E+01 (Ha) Band structure energy : 1.0823102676E+00 (Ha) Exchange correlation energy : -8.3771732938E+00 (Ha) Self and correction energy : -5.3689891149E+01 (Ha) --Entropy*kb*T : -8.1301229251E-05 (Ha) +-Entropy*kb*T : -8.1301229255E-05 (Ha) Fermi level : 2.6926561418E-01 (Ha) -RMS force : 6.2337012582E-02 (Ha/Bohr) -Maximum force : 6.7423396933E-02 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : 3.9161958745E+01 (GPa) +RMS force : 6.2337012591E-02 (Ha/Bohr) +Maximum force : 6.7423396945E-02 (Ha/Bohr) +Time for force calculation : 0.048 (sec) +Pressure : 3.9161958744E+01 (GPa) Maximum stress : 7.2134940966E+01 (GPa) -Time for stress calculation : 0.148 (sec) +Time for stress calculation : 0.108 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.603 sec +Total walltime : 2.381 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/P_triclinic/standard/P_triclinic.refstatic b/tests/P_triclinic/standard/P_triclinic.refstatic index fa7c08d3..d8cb1503 100644 --- a/tests/P_triclinic/standard/P_triclinic.refstatic +++ b/tests/P_triclinic/standard/P_triclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -2.750572344680189E+01 +Total free energy (Ha): -2.750572344679143E+01 Atomic forces (Ha/Bohr): - 4.9517972281E-02 -4.4953350497E-02 -8.5482178857E-03 - -4.9518249170E-02 4.4953214278E-02 8.5478640195E-03 - -4.1406630315E-02 3.9501038262E-02 1.6708549484E-03 - 4.1406907204E-02 -3.9500902042E-02 -1.6705010821E-03 + 4.9517972294E-02 -4.4953350502E-02 -8.5482178929E-03 + -4.9518249172E-02 4.4953214292E-02 8.5478640260E-03 + -4.1406630326E-02 3.9501038258E-02 1.6708549630E-03 + 4.1406907204E-02 -3.9500902048E-02 -1.6705010961E-03 Stress (GPa): - -6.1112995745E+01 2.2078436902E+00 3.0332940258E+01 - 2.2078436902E+00 -7.2134940966E+01 3.5783105621E+01 - 3.0332940258E+01 3.5783105621E+01 1.5762060477E+01 + -6.1112995743E+01 2.2078436889E+00 3.0332940256E+01 + 2.2078436889E+00 -7.2134940966E+01 3.5783105622E+01 + 3.0332940256E+01 3.5783105622E+01 1.5762060478E+01 diff --git a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout index 3f0202e9..3f738015 100644 --- a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout +++ b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:47:22 2023 * +* Start time: Tue Sep 5 13:35:31 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 3.833613295323983 -3.833613295323983 3.860048031591433 -3.860048031591433 -7.693661308018151 Volume: 2.2652968629E+02 (Bohr^3) +Density: 1.7306807572E+00 (amu/Bohr^3), 1.9393788878E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,31 +84,33 @@ Total number of atoms : 2 Total number of electrons : 37 Atom type 1 (valence electrons) : Au 19 Pseudopotential : PtAu_SOC/Au_fr.psp8 +Atomic mass : 196.966569 Pseudocharge radii of atom type 1 : 6.51 6.51 6.55 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Pt 18 Pseudopotential : PtAu_SOC/Pt_fr.psp8 +Atomic mass : 195.084 Pseudocharge radii of atom type 2 : 6.60 6.60 6.65 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 5.46 GB -Estimated memory per processor : 58.28 MB +Estimated total memory usage : 3.25 GB +Estimated memory per processor : 34.67 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2673997215E+02 1.008E-01 35.033 -2 -1.2683121159E+02 4.577E-02 8.854 -3 -1.2682870293E+02 1.276E-02 8.846 -4 -1.2682923408E+02 5.875E-03 8.930 -5 -1.2682921287E+02 1.174E-03 8.808 -6 -1.2682920876E+02 3.721E-04 8.765 -7 -1.2682920931E+02 2.223E-04 8.790 -8 -1.2682920953E+02 6.450E-05 8.672 -9 -1.2682920942E+02 3.617E-05 8.744 -10 -1.2682920947E+02 1.068E-05 8.768 -11 -1.2682920944E+02 3.447E-06 8.760 -12 -1.2682920951E+02 3.015E-06 8.816 -13 -1.2682920943E+02 7.876E-07 8.862 +1 -1.2673997215E+02 1.008E-01 30.709 +2 -1.2683121159E+02 4.577E-02 7.645 +3 -1.2682870293E+02 1.276E-02 7.637 +4 -1.2682923408E+02 5.875E-03 7.590 +5 -1.2682921287E+02 1.174E-03 7.722 +6 -1.2682920876E+02 3.721E-04 7.758 +7 -1.2682920931E+02 2.223E-04 7.627 +8 -1.2682920953E+02 6.450E-05 7.582 +9 -1.2682920942E+02 3.617E-05 7.568 +10 -1.2682920947E+02 1.068E-05 7.605 +11 -1.2682920944E+02 3.447E-06 7.586 +12 -1.2682920951E+02 3.015E-06 7.570 +13 -1.2682920943E+02 7.876E-07 7.541 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -116,18 +120,18 @@ Total free energy : -2.5365841885E+02 (Ha) Band structure energy : -2.2547415178E+01 (Ha) Exchange correlation energy : -2.4344634165E+01 (Ha) Self and correction energy : -3.6613589925E+02 (Ha) --Entropy*kb*T : -2.4194789894E-11 (Ha) -Fermi level : 5.3524102997E-01 (Ha) -RMS force : 4.5673611601E-01 (Ha/Bohr) -Maximum force : 4.5673611601E-01 (Ha/Bohr) -Time for force calculation : 0.167 (sec) -Pressure : 8.3380833678E+01 (GPa) -Maximum stress : 1.7602332318E+02 (GPa) -Time for stress calculation : 0.568 (sec) +-Entropy*kb*T : -2.6175867480E-11 (Ha) +Fermi level : 5.3520579147E-01 (Ha) +RMS force : 4.5673611647E-01 (Ha/Bohr) +Maximum force : 4.5673611647E-01 (Ha/Bohr) +Time for force calculation : 0.144 (sec) +Pressure : 8.3380833624E+01 (GPa) +Maximum stress : 1.7602332313E+02 (GPa) +Time for stress calculation : 0.444 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 143.078 sec +Total walltime : 124.064 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refstatic b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refstatic index c943f687..e9f3138f 100644 --- a/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refstatic +++ b/tests/PtAu_SOC/high_accuracy/PtAu_SOC.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Au: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Pt: 0.1000000000 0.2500000000 0.3500000000 -Total free energy (Ha): -2.536584188546073E+02 +Total free energy (Ha): -2.536584188544871E+02 Atomic forces (Ha/Bohr): - -1.6267688853E-01 1.1441085987E-01 4.1116209061E-01 - 1.6267688853E-01 -1.1441085987E-01 -4.1116209061E-01 + -1.6267688882E-01 1.1441086017E-01 4.1116209091E-01 + 1.6267688882E-01 -1.1441086017E-01 -4.1116209091E-01 Stress (GPa): - -5.9542832108E+01 3.0557115556E+01 2.3306453001E+01 - 3.0557115556E+01 -1.4576345744E+01 -3.7455898190E+01 - 2.3306453001E+01 -3.7455898190E+01 -1.7602332318E+02 + -5.9542832050E+01 3.0557115549E+01 2.3306452990E+01 + 3.0557115549E+01 -1.4576345692E+01 -3.7455898181E+01 + 2.3306452990E+01 -3.7455898181E+01 -1.7602332313E+02 diff --git a/tests/PtAu_SOC/standard/PtAu_SOC.refout b/tests/PtAu_SOC/standard/PtAu_SOC.refout index 1a073d8c..7c92264d 100644 --- a/tests/PtAu_SOC/standard/PtAu_SOC.refout +++ b/tests/PtAu_SOC/standard/PtAu_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:35:46 2023 * +* Start time: Tue Sep 5 11:53:59 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 3.833613295323983 -3.833613295323983 3.860048031591433 -3.860048031591433 -7.693661308018151 Volume: 2.2652968629E+02 (Bohr^3) +Density: 1.7306807572E+00 (amu/Bohr^3), 1.9393788878E+01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,30 +84,32 @@ Total number of atoms : 2 Total number of electrons : 37 Atom type 1 (valence electrons) : Au 19 Pseudopotential : PtAu_SOC/Au_fr.psp8 +Atomic mass : 196.966569 Pseudocharge radii of atom type 1 : 7.42 7.42 7.37 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Pt 18 Pseudopotential : PtAu_SOC/Pt_fr.psp8 +Atomic mass : 195.084 Pseudocharge radii of atom type 2 : 7.42 7.42 7.37 (x, y, z dir) Number of atoms of type 2 : 1 -Estimated total memory usage : 224.92 MB -Estimated memory per processor : 4.69 MB +Estimated total memory usage : 134.06 MB +Estimated memory per processor : 2.79 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2691190056E+02 9.715E-02 1.674 -2 -1.2684783320E+02 4.677E-02 0.418 -3 -1.2682901523E+02 1.165E-02 0.415 -4 -1.2682867761E+02 6.223E-03 0.416 -5 -1.2682860379E+02 1.089E-03 0.417 -6 -1.2682859941E+02 3.248E-04 0.413 -7 -1.2682859988E+02 1.056E-04 0.411 -8 -1.2682859990E+02 4.562E-05 0.411 -9 -1.2682859994E+02 2.343E-05 0.410 -10 -1.2682859991E+02 5.249E-06 0.409 -11 -1.2682859991E+02 1.186E-06 0.407 -12 -1.2682859979E+02 5.972E-07 0.416 +1 -1.2691190056E+02 9.715E-02 1.481 +2 -1.2684783320E+02 4.677E-02 0.376 +3 -1.2682901523E+02 1.165E-02 0.376 +4 -1.2682867761E+02 6.223E-03 0.419 +5 -1.2682860379E+02 1.089E-03 0.376 +6 -1.2682859941E+02 3.248E-04 0.400 +7 -1.2682859988E+02 1.056E-04 0.369 +8 -1.2682859990E+02 4.562E-05 0.370 +9 -1.2682859994E+02 2.343E-05 0.369 +10 -1.2682859991E+02 5.249E-06 0.367 +11 -1.2682859991E+02 1.186E-06 0.367 +12 -1.2682859979E+02 5.972E-07 0.375 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -115,18 +119,18 @@ Total free energy : -2.5365719958E+02 (Ha) Band structure energy : -2.2547280536E+01 (Ha) Exchange correlation energy : -2.4345650233E+01 (Ha) Self and correction energy : -3.6614049714E+02 (Ha) --Entropy*kb*T : -9.3644643122E-12 (Ha) -Fermi level : 5.3568930829E-01 (Ha) -RMS force : 4.5621125703E-01 (Ha/Bohr) -Maximum force : 4.5621125703E-01 (Ha/Bohr) -Time for force calculation : 0.014 (sec) -Pressure : 8.2474433123E+01 (GPa) -Maximum stress : 1.7524768016E+02 (GPa) -Time for stress calculation : 0.062 (sec) +-Entropy*kb*T : -9.5921858271E-12 (Ha) +Fermi level : 5.3567884924E-01 (Ha) +RMS force : 4.5621125702E-01 (Ha/Bohr) +Maximum force : 4.5621125702E-01 (Ha/Bohr) +Time for force calculation : 0.012 (sec) +Pressure : 8.2474433121E+01 (GPa) +Maximum stress : 1.7524768015E+02 (GPa) +Time for stress calculation : 0.047 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 7.067 sec +Total walltime : 5.838 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/PtAu_SOC/standard/PtAu_SOC.refstatic b/tests/PtAu_SOC/standard/PtAu_SOC.refstatic index df82ce92..399bcbad 100644 --- a/tests/PtAu_SOC/standard/PtAu_SOC.refstatic +++ b/tests/PtAu_SOC/standard/PtAu_SOC.refstatic @@ -5,11 +5,11 @@ Fractional coordinates of Au: 0.0000000000 0.0000000000 0.0000000000 Fractional coordinates of Pt: 0.1000000000 0.2500000000 0.3500000000 -Total free energy (Ha): -2.536571995844368E+02 +Total free energy (Ha): -2.536571995844205E+02 Atomic forces (Ha/Bohr): - -1.6214905881E-01 1.1390720982E-01 4.1092765947E-01 - 1.6214905881E-01 -1.1390720982E-01 -4.1092765947E-01 + -1.6214905880E-01 1.1390720981E-01 4.1092765947E-01 + 1.6214905880E-01 -1.1390720981E-01 -4.1092765947E-01 Stress (GPa): - -5.8290876551E+01 3.0071114002E+01 2.3448249869E+01 + -5.8290876549E+01 3.0071114002E+01 2.3448249870E+01 3.0071114002E+01 -1.3884742660E+01 -3.7062840031E+01 - 2.3448249869E+01 -3.7062840031E+01 -1.7524768016E+02 + 2.3448249870E+01 -3.7062840031E+01 -1.7524768015E+02 diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 0e4417c4..563b6eba 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -38,7 +38,7 @@ # ----------------- SYSTEMS INFO ------------------------# ################################################################################################################ SYSTEMS = { "systemname": ['BaTiO3_valgrind'], - "Tags": [['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'memcheck', 'gamma', 'orth', 'smear_gauss']], + "Tags": [['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'memcheck', 'gamma', 'orth', 'smear_gauss', 'SOC', 'cyclix', 'noncollinear']], "Tols": [[5e-5, 1e-4, 1e-1]], # E_tol(Ha/atom), F_tol, stress_tol(%) } @@ -369,6 +369,18 @@ SYSTEMS["Tags"].append(['cyclix','SOC']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## +SYSTEMS["systemname"].append('Fe3_noncollinear') +SYSTEMS["Tags"].append(['molecule', 'gga','noncollinear']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('FePt_noncollinear') +SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('MnAu_noncollinear') +SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## # < Uncomment 3 lines below and fill in the details for the new systems> # SYSTEMS["systemname"].append('??type the system name??') # SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) diff --git a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout index e04bcdf3..345ccc30 100644 --- a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout +++ b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:18:56 2023 * +* Start time: Tue Sep 5 13:53:16 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.303300858899106 5.303300858899106 5.303300858899106 0.000000000000000 5.303300858899106 Volume: 2.9831067331E+02 (Bohr^3) +Density: 1.8829698373E-01 (amu/Bohr^3), 2.1100320978E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,27 +84,28 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.40 8.00 8.40 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 58.94 MB -Estimated memory per processor : 628.66 kB +Estimated total memory usage : 69.88 MB +Estimated memory per processor : 745.38 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2141792647E+00 1.926E-01 0.330 -2 -4.2153613585E+00 1.438E-01 0.082 -3 -4.2140141966E+00 1.873E-02 0.077 -4 -4.2140564582E+00 1.209E-02 0.104 -5 -4.2141558410E+00 1.839E-03 0.076 -6 -4.2141574544E+00 1.277E-03 0.075 -7 -4.2141589228E+00 2.256E-04 0.073 -8 -4.2141589659E+00 1.195E-04 0.073 -9 -4.2141589690E+00 2.758E-05 0.071 -10 -4.2141589836E+00 1.115E-05 0.074 -11 -4.2141589793E+00 4.338E-06 0.069 -12 -4.2141589772E+00 1.341E-06 0.069 -13 -4.2141589727E+00 8.754E-07 0.068 +1 -4.2141792647E+00 1.926E-01 0.324 +2 -4.2153613585E+00 1.438E-01 0.084 +3 -4.2140141966E+00 1.873E-02 0.078 +4 -4.2140564582E+00 1.209E-02 0.074 +5 -4.2141558410E+00 1.839E-03 0.075 +6 -4.2141574544E+00 1.277E-03 0.073 +7 -4.2141589228E+00 2.256E-04 0.070 +8 -4.2141589659E+00 1.195E-04 0.069 +9 -4.2141589690E+00 2.758E-05 0.070 +10 -4.2141589836E+00 1.115E-05 0.069 +11 -4.2141589793E+00 4.338E-06 0.067 +12 -4.2141589772E+00 1.341E-06 0.065 +13 -4.2141589727E+00 8.754E-07 0.093 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -112,18 +115,18 @@ Total free energy : -8.4283179453E+00 (Ha) Band structure energy : -3.4629729108E-01 (Ha) Exchange correlation energy : -3.0178770677E+00 (Ha) Self and correction energy : -1.4377025732E+01 (Ha) --Entropy*kb*T : -2.6288593643E-10 (Ha) -Fermi level : 1.2424664963E-01 (Ha) -RMS force : 3.8729324917E-03 (Ha/Bohr) -Maximum force : 3.8729324917E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +-Entropy*kb*T : -2.6288588820E-10 (Ha) +Fermi level : 1.2424664983E-01 (Ha) +RMS force : 3.8729324916E-03 (Ha/Bohr) +Maximum force : 3.8729324916E-03 (Ha/Bohr) +Time for force calculation : 0.021 (sec) Pressure : -5.6028790991E+00 (GPa) Maximum stress : 5.6756079551E+00 (GPa) -Time for stress calculation : 0.070 (sec) +Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.879 sec +Total walltime : 1.478 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refstatic b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refstatic index 89730843..afb39aa6 100644 --- a/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refstatic +++ b/tests/Si2_domain_paral/high_accuracy/Si2_domain_paral.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -8.428317945332404E+00 +Total free energy (Ha): -8.428317945332306E+00 Atomic forces (Ha/Bohr): - 2.2417622276E-03 2.2331687835E-03 2.2331738366E-03 - -2.2417622276E-03 -2.2331687835E-03 -2.2331738366E-03 + 2.2417622275E-03 2.2331687834E-03 2.2331738366E-03 + -2.2417622275E-03 -2.2331687834E-03 -2.2331738366E-03 Stress (GPa): 5.6014899349E+00 5.6722665239E+00 5.6722618450E+00 5.6722665239E+00 5.6035747185E+00 5.6756079551E+00 diff --git a/tests/Si2_domain_paral/standard/Si2_domain_paral.refout b/tests/Si2_domain_paral/standard/Si2_domain_paral.refout index 47f2e7b2..ebe9b9a9 100644 --- a/tests/Si2_domain_paral/standard/Si2_domain_paral.refout +++ b/tests/Si2_domain_paral/standard/Si2_domain_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:12 2023 * +* Start time: Tue Sep 5 11:58:11 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.303300858899106 5.303300858899106 5.303300858899106 0.000000000000000 5.303300858899106 Volume: 2.9831067331E+02 (Bohr^3) +Density: 1.8829698373E-01 (amu/Bohr^3), 2.1100320978E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,27 +84,28 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.40 8.00 8.40 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 58.94 MB -Estimated memory per processor : 1.23 MB +Estimated total memory usage : 69.87 MB +Estimated memory per processor : 1.46 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2145584579E+00 1.926E-01 0.396 -2 -4.2154509000E+00 1.436E-01 0.112 -3 -4.2140076244E+00 1.574E-02 0.107 -4 -4.2140585130E+00 1.161E-02 0.107 -5 -4.2141557945E+00 1.537E-03 0.105 -6 -4.2141574815E+00 1.090E-03 0.106 -7 -4.2141589527E+00 1.475E-04 0.103 -8 -4.2141589729E+00 8.880E-05 0.103 -9 -4.2141589766E+00 1.932E-05 0.100 -10 -4.2141589804E+00 1.058E-05 0.101 -11 -4.2141589803E+00 2.717E-06 0.099 -12 -4.2141589797E+00 1.013E-06 0.098 -13 -4.2141589752E+00 3.163E-07 0.096 +1 -4.2145584579E+00 1.926E-01 0.358 +2 -4.2154509000E+00 1.436E-01 0.108 +3 -4.2140076244E+00 1.574E-02 0.100 +4 -4.2140585130E+00 1.161E-02 0.100 +5 -4.2141557945E+00 1.537E-03 0.099 +6 -4.2141574815E+00 1.090E-03 0.099 +7 -4.2141589527E+00 1.475E-04 0.095 +8 -4.2141589729E+00 8.880E-05 0.096 +9 -4.2141589766E+00 1.932E-05 0.094 +10 -4.2141589804E+00 1.058E-05 0.095 +11 -4.2141589803E+00 2.717E-06 0.093 +12 -4.2141589797E+00 1.013E-06 0.092 +13 -4.2141589752E+00 3.163E-07 0.090 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -112,18 +115,18 @@ Total free energy : -8.4283179504E+00 (Ha) Band structure energy : -3.4629740410E-01 (Ha) Exchange correlation energy : -3.0178770220E+00 (Ha) Self and correction energy : -1.4377025732E+01 (Ha) --Entropy*kb*T : -2.6288595644E-10 (Ha) -Fermi level : 1.2424663408E-01 (Ha) -RMS force : 3.8729427300E-03 (Ha/Bohr) -Maximum force : 3.8729427300E-03 (Ha/Bohr) -Time for force calculation : 0.031 (sec) +-Entropy*kb*T : -2.6288597252E-10 (Ha) +Fermi level : 1.2424663401E-01 (Ha) +RMS force : 3.8729427301E-03 (Ha/Bohr) +Maximum force : 3.8729427301E-03 (Ha/Bohr) +Time for force calculation : 0.025 (sec) Pressure : -5.6028757797E+00 (GPa) Maximum stress : 5.6756100617E+00 (GPa) -Time for stress calculation : 0.084 (sec) +Time for stress calculation : 0.060 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.522 sec +Total walltime : 1.736 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_domain_paral/standard/Si2_domain_paral.refstatic b/tests/Si2_domain_paral/standard/Si2_domain_paral.refstatic index c2fd598d..03e13513 100644 --- a/tests/Si2_domain_paral/standard/Si2_domain_paral.refstatic +++ b/tests/Si2_domain_paral/standard/Si2_domain_paral.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -8.428317950423708E+00 +Total free energy (Ha): -8.428317950423803E+00 Atomic forces (Ha/Bohr): - 2.2417690450E-03 2.2331691043E-03 2.2331844282E-03 - -2.2417690450E-03 -2.2331691043E-03 -2.2331844282E-03 + 2.2417690451E-03 2.2331691043E-03 2.2331844282E-03 + -2.2417690451E-03 -2.2331691043E-03 -2.2331844282E-03 Stress (GPa): 5.6014875096E+00 5.6722661638E+00 5.6722660489E+00 5.6722661638E+00 5.6035696875E+00 5.6756100617E+00 diff --git a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout index e9170a83..78e84a10 100644 --- a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout +++ b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:49:47 2023 * +* Start time: Tue Sep 5 13:37:38 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -70,6 +71,7 @@ Lattice vectors (Bohr): 0.444749589996660 4.447495899966606 4.002746309969947 4.002746309969947 0.444749589996660 4.447495899966606 Volume: 1.2668032278E+02 (Bohr^3) +Density: 4.4340745878E-01 (amu/Bohr^3), 4.9687676982E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -91,121 +93,122 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.90 8.90 8.90 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 2.16 GB -Estimated memory per processor : 23.00 MB +Estimated total memory usage : 1.91 GB +Estimated memory per processor : 20.39 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.5884804377E+00 2.246E-01 4.922 -2 -3.6887556464E+00 1.626E-01 1.312 -3 -3.6954393618E+00 9.475E-02 1.308 -4 -3.6951443298E+00 1.902E-02 1.264 -5 -3.6954136698E+00 1.190E-02 1.264 -6 -3.6954471700E+00 3.221E-03 1.248 -7 -3.6954507321E+00 2.220E-03 1.244 -8 -3.6954506208E+00 9.088E-04 1.287 +1 -3.5884804377E+00 2.246E-01 4.466 +2 -3.6887556463E+00 1.626E-01 1.170 +3 -3.6954393617E+00 9.475E-02 1.152 +4 -3.6951443298E+00 1.902E-02 1.350 +5 -3.6954136697E+00 1.190E-02 1.155 +6 -3.6954471700E+00 3.221E-03 1.178 +7 -3.6954507321E+00 2.220E-03 1.790 +8 -3.6954506207E+00 9.088E-04 1.107 Total number of SCF: 8 -No.1 Exx outer loop. ACE timing: 0.561 (sec) -1 -3.7018039582E+00 5.000E-03 1.745 -2 -3.7018932106E+00 4.367E-03 1.345 -3 -3.7018948405E+00 4.251E-03 1.324 -4 -3.7018934667E+00 3.016E-03 1.323 -5 -3.7018929986E+00 2.506E-03 1.347 -6 -3.7018917132E+00 5.570E-04 1.311 -7 -3.7018915939E+00 3.476E-04 1.311 -8 -3.7018916180E+00 5.855E-05 1.344 -9 -3.7018916398E+00 1.535E-05 1.272 -10 -3.7018915188E+00 8.255E-06 1.294 -11 -3.7018916277E+00 1.106E-06 1.253 -12 -3.7018917530E+00 4.881E-07 1.252 +No.1 Exx outer loop. ACE timing: 0.491 (sec) +1 -3.7018039582E+00 5.000E-03 1.561 +2 -3.7018932106E+00 4.367E-03 1.220 +3 -3.7018948404E+00 4.251E-03 1.231 +4 -3.7018934667E+00 3.016E-03 1.188 +5 -3.7018929986E+00 2.506E-03 1.316 +6 -3.7018917132E+00 5.570E-04 1.179 +7 -3.7018915939E+00 3.476E-04 1.183 +8 -3.7018916180E+00 5.855E-05 1.162 +9 -3.7018916398E+00 1.535E-05 1.149 +10 -3.7018915188E+00 8.255E-06 1.170 +11 -3.7018916277E+00 1.106E-06 1.139 +12 -3.7018917530E+00 4.881E-07 1.148 Total number of SCF: 12 -Exx outer loop error: 1.5631184417e-04 +Exx outer loop error: 1.5631184454e-04 -No.2 Exx outer loop. ACE timing: 0.529 (sec) -1 -3.7019491118E+00 1.257E-03 1.723 -2 -3.7019492953E+00 9.563E-04 1.315 -3 -3.7019490537E+00 3.590E-04 1.335 -4 -3.7019491011E+00 7.882E-05 1.285 -5 -3.7019491101E+00 5.460E-05 1.312 -6 -3.7019491514E+00 9.505E-06 1.273 -7 -3.7019491123E+00 5.860E-06 1.303 -8 -3.7019490424E+00 2.835E-06 1.285 -9 -3.7019492068E+00 1.531E-06 1.262 -10 -3.7019491931E+00 3.178E-07 1.238 +No.2 Exx outer loop. ACE timing: 0.443 (sec) +1 -3.7019491117E+00 1.257E-03 1.573 +2 -3.7019492953E+00 9.563E-04 1.205 +3 -3.7019490537E+00 3.590E-04 1.181 +4 -3.7019491011E+00 7.882E-05 1.163 +5 -3.7019491100E+00 5.460E-05 1.179 +6 -3.7019491513E+00 9.505E-06 1.280 +7 -3.7019491123E+00 5.860E-06 1.177 +8 -3.7019490424E+00 2.835E-06 1.160 +9 -3.7019492068E+00 1.531E-06 1.214 +10 -3.7019491931E+00 3.180E-07 1.142 Total number of SCF: 10 -Exx outer loop error: 5.2146796802e-05 +Exx outer loop error: 5.2146796554e-05 -No.3 Exx outer loop. ACE timing: 0.529 (sec) -1 -3.7019529355E+00 3.644E-04 1.719 -2 -3.7019529078E+00 3.057E-04 1.330 -3 -3.7019528823E+00 5.398E-05 1.285 -4 -3.7019529078E+00 2.378E-05 1.307 -5 -3.7019529169E+00 4.667E-06 1.260 -6 -3.7019529625E+00 3.378E-06 1.292 -7 -3.7019529812E+00 1.776E-06 1.277 -8 -3.7019529385E+00 1.033E-06 1.275 -9 -3.7019528501E+00 4.848E-07 1.243 +No.3 Exx outer loop. ACE timing: 0.445 (sec) +1 -3.7019529354E+00 3.644E-04 1.544 +2 -3.7019529078E+00 3.057E-04 1.198 +3 -3.7019528823E+00 5.398E-05 1.185 +4 -3.7019529077E+00 2.377E-05 1.169 +5 -3.7019529169E+00 4.666E-06 1.166 +6 -3.7019529625E+00 3.378E-06 1.144 +7 -3.7019529812E+00 1.776E-06 1.164 +8 -3.7019529385E+00 1.033E-06 1.151 +9 -3.7019528501E+00 4.846E-07 1.123 Total number of SCF: 9 -Exx outer loop error: 1.4782540578e-05 +Exx outer loop error: 1.4782540121e-05 -No.4 Exx outer loop. ACE timing: 0.559 (sec) -1 -3.7019532106E+00 1.299E-04 1.702 -2 -3.7019531907E+00 1.060E-04 1.302 -3 -3.7019532298E+00 9.030E-06 1.260 -4 -3.7019533204E+00 6.157E-06 1.262 -5 -3.7019533081E+00 2.446E-06 1.269 -6 -3.7019532799E+00 1.458E-06 1.283 -7 -3.7019532824E+00 3.664E-07 1.240 +No.4 Exx outer loop. ACE timing: 0.443 (sec) +1 -3.7019532107E+00 1.299E-04 1.513 +2 -3.7019531907E+00 1.060E-04 1.194 +3 -3.7019532298E+00 9.027E-06 1.163 +4 -3.7019533201E+00 6.155E-06 1.162 +5 -3.7019533080E+00 2.446E-06 1.137 +6 -3.7019532799E+00 1.459E-06 1.161 +7 -3.7019532823E+00 3.664E-07 1.144 Total number of SCF: 7 -Exx outer loop error: 4.1720249174e-06 +Exx outer loop error: 4.1720217122e-06 -No.5 Exx outer loop. ACE timing: 0.528 (sec) -1 -3.7019533987E+00 5.606E-05 1.694 -2 -3.7019531891E+00 4.301E-05 1.286 -3 -3.7019532120E+00 5.327E-06 1.254 -4 -3.7019533171E+00 2.346E-06 1.255 -5 -3.7019533170E+00 6.108E-07 1.238 +No.5 Exx outer loop. ACE timing: 0.442 (sec) +1 -3.7019533990E+00 5.606E-05 1.516 +2 -3.7019531890E+00 4.301E-05 1.161 +3 -3.7019532117E+00 5.327E-06 1.161 +4 -3.7019533173E+00 2.346E-06 1.136 +5 -3.7019533166E+00 6.114E-07 1.137 Total number of SCF: 5 -Exx outer loop error: 1.2194228017e-06 +Exx outer loop error: 1.2194337249e-06 -No.6 Exx outer loop. ACE timing: 0.528 (sec) -1 -3.7019532641E+00 2.672E-05 1.685 -2 -3.7019532214E+00 1.970E-05 1.307 -3 -3.7019531915E+00 1.192E-06 1.243 -4 -3.7019532695E+00 6.856E-07 1.250 +No.6 Exx outer loop. ACE timing: 0.443 (sec) +1 -3.7019532636E+00 2.672E-05 1.502 +2 -3.7019532213E+00 1.970E-05 1.186 +3 -3.7019531908E+00 1.192E-06 1.128 +4 -3.7019532687E+00 6.855E-07 1.130 Total number of SCF: 4 -Exx outer loop error: 3.6786067670e-07 +Exx outer loop error: 3.6786303786e-07 -No.7 Exx outer loop. ACE timing: 0.544 (sec) -1 -3.7019532538E+00 1.294E-05 4.131 -2 -3.7019532727E+00 9.408E-06 1.333 -3 -3.7019532430E+00 2.627E-07 1.266 +No.7 Exx outer loop. ACE timing: 0.442 (sec) +1 -3.7019532535E+00 1.294E-05 1.494 +2 -3.7019532726E+00 9.408E-06 1.187 +3 -3.7019532438E+00 2.621E-07 1.119 Total number of SCF: 3 -Exx outer loop error: 1.2454049297e-07 +Exx outer loop error: 1.2453572473e-07 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.7019529939E+00 (Ha/atom) -Total free energy : -7.4039059879E+00 (Ha) -Band structure energy : 2.8510100989E+00 (Ha) -Exchange correlation energy : -2.8882736778E+00 (Ha) +Free energy per atom : -3.7019529947E+00 (Ha/atom) +Total free energy : -7.4039059895E+00 (Ha) +Band structure energy : 2.8510100986E+00 (Ha) +Exchange correlation energy : -2.8882736779E+00 (Ha) Self and correction energy : -5.3952421421E+01 (Ha) --Entropy*kb*T : -1.6528701432E-11 (Ha) -Fermi level : 7.3328670207E-01 (Ha) -RMS force : 2.9349098331E-01 (Ha/Bohr) -Maximum force : 2.9349098331E-01 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 3.0464175447E+02 (GPa) -Maximum stress : 3.5195485228E+02 (GPa) -Time for stress calculation : 0.764 (sec) +-Entropy*kb*T : -1.7684379537E-11 (Ha) +Fermi level : 7.3335762336E-01 (Ha) +RMS force : 2.9349098279E-01 (Ha/Bohr) +Maximum force : 2.9349098279E-01 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 3.0464175485E+02 (GPa) +Maximum stress : 3.5195485268E+02 (GPa) +Time for stress calculation : 0.672 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 90.105 sec +Total walltime : 79.808 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic index 673e6de4..6945c9bd 100644 --- a/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic +++ b/tests/Si2_kpt_PBE0/high_accuracy/Si2_kpt_PBE0.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -7.403905987876284E+00 +Total free energy (Ha): -7.403905989451022E+00 Atomic forces (Ha/Bohr): - 7.4121358025E-03 2.6995922795E-01 1.1490880197E-01 - -7.4121358025E-03 -2.6995922795E-01 -1.1490880197E-01 + 7.4121381580E-03 2.6995922789E-01 1.1490880064E-01 + -7.4121381580E-03 -2.6995922789E-01 -1.1490880064E-01 Stress (GPa): - -2.5784143779E+02 7.3338038423E+01 8.9952378358E+01 - 7.3338038423E+01 -3.5195485228E+02 6.4836400419E+01 - 8.9952378358E+01 6.4836400419E+01 -3.0412897333E+02 + -2.5784143834E+02 7.3338040238E+01 8.9952377918E+01 + 7.3338040238E+01 -3.5195485268E+02 6.4836400188E+01 + 8.9952377918E+01 6.4836400188E+01 -3.0412897354E+02 diff --git a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout index 19e7d555..708147f2 100644 --- a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout +++ b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:35:56 2023 * +* Start time: Tue Sep 5 11:54:09 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -70,6 +71,7 @@ Lattice vectors (Bohr): 0.444749589996660 4.447495899966606 4.002746309969947 4.002746309969947 0.444749589996660 4.447495899966606 Volume: 1.2668032278E+02 (Bohr^3) +Density: 4.4340745878E-01 (amu/Bohr^3), 4.9687676982E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -91,94 +93,95 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : Si2_kpt_PBE0/Si_ONCV_PBE-1.2.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 9.60 9.60 9.60 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 34.51 MB -Estimated memory per processor : 736.16 kB +Estimated total memory usage : 30.61 MB +Estimated memory per processor : 653.02 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7071717778E+00 2.244E-01 0.234 -2 -3.7007988786E+00 1.555E-01 0.060 -3 -3.6952245695E+00 1.959E-02 0.059 -4 -3.6952073138E+00 7.521E-03 0.073 -5 -3.6951958546E+00 2.031E-03 0.057 -6 -3.6951961131E+00 4.336E-04 0.060 +1 -3.7071717778E+00 2.244E-01 0.200 +2 -3.7007988786E+00 1.555E-01 0.057 +3 -3.6952245695E+00 1.959E-02 0.053 +4 -3.6952073138E+00 7.521E-03 0.053 +5 -3.6951958546E+00 2.031E-03 0.050 +6 -3.6951961131E+00 4.336E-04 0.050 Total number of SCF: 6 No.1 Exx outer loop. ACE timing: 0.009 (sec) -1 -3.7016232293E+00 4.736E-03 0.067 -2 -3.7016530845E+00 4.005E-03 0.059 -3 -3.7016505843E+00 2.234E-03 0.058 -4 -3.7016497277E+00 6.776E-04 0.057 -5 -3.7016497538E+00 4.408E-04 0.059 -6 -3.7016497107E+00 5.520E-05 0.055 -7 -3.7016496837E+00 3.203E-05 0.056 -8 -3.7016496904E+00 3.063E-06 0.054 -9 -3.7016496624E+00 1.399E-06 0.053 -10 -3.7016496899E+00 2.130E-07 0.052 +1 -3.7016232293E+00 4.736E-03 0.058 +2 -3.7016530845E+00 4.005E-03 0.052 +3 -3.7016505843E+00 2.234E-03 0.051 +4 -3.7016497277E+00 6.776E-04 0.050 +5 -3.7016497538E+00 4.408E-04 0.051 +6 -3.7016497107E+00 5.520E-05 0.048 +7 -3.7016496837E+00 3.203E-05 0.051 +8 -3.7016496904E+00 3.063E-06 0.048 +9 -3.7016496624E+00 1.399E-06 0.049 +10 -3.7016496899E+00 2.130E-07 0.046 Total number of SCF: 10 -Exx outer loop error: 1.4918821299e-04 +Exx outer loop error: 1.4918821300e-04 -No.2 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017067351E+00 1.257E-03 0.065 -2 -3.7017066723E+00 9.511E-04 0.057 -3 -3.7017064078E+00 2.352E-04 0.057 -4 -3.7017064788E+00 8.181E-05 0.056 -5 -3.7017064569E+00 5.388E-05 0.056 -6 -3.7017065543E+00 9.352E-06 0.054 -7 -3.7017064284E+00 6.074E-06 0.055 -8 -3.7017065115E+00 1.329E-06 0.053 -9 -3.7017063985E+00 4.063E-07 0.052 +No.2 Exx outer loop. ACE timing: 0.008 (sec) +1 -3.7017067351E+00 1.257E-03 0.056 +2 -3.7017066723E+00 9.511E-04 0.051 +3 -3.7017064078E+00 2.352E-04 0.050 +4 -3.7017064788E+00 8.181E-05 0.049 +5 -3.7017064569E+00 5.388E-05 0.049 +6 -3.7017065543E+00 9.352E-06 0.047 +7 -3.7017064284E+00 6.074E-06 0.048 +8 -3.7017065115E+00 1.329E-06 0.047 +9 -3.7017063985E+00 4.063E-07 0.046 Total number of SCF: 9 -Exx outer loop error: 5.0950072953e-05 +Exx outer loop error: 5.0950072956e-05 No.3 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017101442E+00 3.862E-04 0.064 -2 -3.7017102613E+00 3.058E-04 0.057 -3 -3.7017102258E+00 4.084E-05 0.055 -4 -3.7017102289E+00 1.935E-05 0.056 -5 -3.7017101956E+00 2.535E-06 0.053 -6 -3.7017103153E+00 1.012E-06 0.054 -7 -3.7017102402E+00 6.571E-07 0.053 +1 -3.7017101442E+00 3.862E-04 0.056 +2 -3.7017102613E+00 3.058E-04 0.050 +3 -3.7017102258E+00 4.084E-05 0.048 +4 -3.7017102289E+00 1.935E-05 0.050 +5 -3.7017101956E+00 2.535E-06 0.047 +6 -3.7017103153E+00 1.012E-06 0.057 +7 -3.7017102402E+00 6.571E-07 0.046 Total number of SCF: 7 -Exx outer loop error: 1.4559346851e-05 +Exx outer loop error: 1.4559346830e-05 No.4 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106787E+00 1.411E-04 0.063 -2 -3.7017105691E+00 1.084E-04 0.057 -3 -3.7017105870E+00 2.009E-05 0.056 -4 -3.7017106014E+00 4.107E-06 0.054 -5 -3.7017106165E+00 4.383E-06 0.054 -6 -3.7017105441E+00 8.921E-07 0.052 +1 -3.7017106787E+00 1.411E-04 0.055 +2 -3.7017105691E+00 1.084E-04 0.050 +3 -3.7017105870E+00 2.009E-05 0.049 +4 -3.7017106014E+00 4.107E-06 0.048 +5 -3.7017106165E+00 4.383E-06 0.048 +6 -3.7017105441E+00 8.921E-07 0.046 Total number of SCF: 6 -Exx outer loop error: 4.1338643905e-06 +Exx outer loop error: 4.1338644372e-06 -No.5 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017105504E+00 6.082E-05 0.062 -2 -3.7017105307E+00 4.441E-05 0.056 -3 -3.7017106033E+00 7.171E-06 0.055 -4 -3.7017106714E+00 1.751E-06 0.053 -5 -3.7017106864E+00 1.430E-06 0.054 -6 -3.7017105534E+00 4.631E-07 0.053 +No.5 Exx outer loop. ACE timing: 0.008 (sec) +1 -3.7017105504E+00 6.082E-05 0.055 +2 -3.7017105307E+00 4.441E-05 0.050 +3 -3.7017106033E+00 7.171E-06 0.048 +4 -3.7017106714E+00 1.751E-06 0.047 +5 -3.7017106864E+00 1.430E-06 0.047 +6 -3.7017105534E+00 4.631E-07 0.046 Total number of SCF: 6 -Exx outer loop error: 1.2143880344e-06 +Exx outer loop error: 1.2143880224e-06 No.6 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017105848E+00 2.895E-05 0.062 -2 -3.7017105811E+00 2.055E-05 0.055 -3 -3.7017105410E+00 1.292E-06 0.053 -4 -3.7017106597E+00 8.917E-07 0.053 +1 -3.7017105848E+00 2.895E-05 0.054 +2 -3.7017105811E+00 2.055E-05 0.048 +3 -3.7017105410E+00 1.292E-06 0.047 +4 -3.7017106597E+00 8.917E-07 0.047 Total number of SCF: 4 -Exx outer loop error: 3.7219281646e-07 +Exx outer loop error: 3.7219282001e-07 -No.7 Exx outer loop. ACE timing: 0.007 (sec) -1 -3.7017106481E+00 1.431E-05 0.062 -2 -3.7017106170E+00 1.005E-05 0.058 -3 -3.7017106012E+00 2.246E-07 0.052 +No.7 Exx outer loop. ACE timing: 0.008 (sec) +1 -3.7017106481E+00 1.431E-05 0.054 +2 -3.7017106170E+00 1.005E-05 0.048 +3 -3.7017106012E+00 2.246E-07 0.046 Total number of SCF: 3 -Exx outer loop error: 1.2626103069e-07 +Exx outer loop error: 1.2626099788e-07 ==================================================================== Energy and force calculation ==================================================================== @@ -187,18 +190,18 @@ Total free energy : -7.4034206974E+00 (Ha) Band structure energy : 2.8513743063E+00 (Ha) Exchange correlation energy : -2.8882152119E+00 (Ha) Self and correction energy : -5.4114955386E+01 (Ha) --Entropy*kb*T : -1.8568068731E-10 (Ha) -Fermi level : 6.5919545261E-01 (Ha) +-Entropy*kb*T : -1.8560616321E-10 (Ha) +Fermi level : 6.5919587663E-01 (Ha) RMS force : 2.9332578000E-01 (Ha/Bohr) Maximum force : 2.9332578000E-01 (Ha/Bohr) -Time for force calculation : 0.014 (sec) +Time for force calculation : 0.011 (sec) Pressure : 3.8395845953E+02 (GPa) Maximum stress : 4.5056319329E+02 (GPa) -Time for stress calculation : 0.153 (sec) +Time for stress calculation : 0.112 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.138 sec +Total walltime : 2.974 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic index 75f0a6fc..f6fb09f9 100644 --- a/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic +++ b/tests/Si2_kpt_PBE0/standard/Si2_kpt_PBE0.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -7.403420697397626E+00 +Total free energy (Ha): -7.403420697396456E+00 Atomic forces (Ha/Bohr): - 7.3433040173E-03 2.6982959825E-01 1.1479580571E-01 - -7.3433040173E-03 -2.6982959825E-01 -1.1479580571E-01 + 7.3433040168E-03 2.6982959825E-01 1.1479580571E-01 + -7.3433040168E-03 -2.6982959825E-01 -1.1479580571E-01 Stress (GPa): - -3.1973960900E+02 1.2747879454E+00 2.6409377846E+01 - 1.2747879454E+00 -4.5056319329E+02 -9.0879159569E+00 - 2.6409377846E+01 -9.0879159569E+00 -3.8157257630E+02 + -3.1973960900E+02 1.2747879441E+00 2.6409377846E+01 + 1.2747879441E+00 -4.5056319329E+02 -9.0879159547E+00 + 2.6409377846E+01 -9.0879159547E+00 -3.8157257630E+02 diff --git a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout index e0b497da..2570495c 100644 --- a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout +++ b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:18:53 2023 * +* Start time: Tue Sep 5 13:53:14 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.303300858899106 5.303300858899106 5.303300858899106 0.000000000000000 5.303300858899106 Volume: 2.9831067331E+02 (Bohr^3) +Density: 1.8829698373E-01 (amu/Bohr^3), 2.1100320978E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,26 +82,27 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.40 8.40 8.40 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 54.84 MB -Estimated memory per processor : 584.92 kB +Estimated total memory usage : 65.04 MB +Estimated memory per processor : 693.81 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2152237880E+00 1.896E-01 0.248 -2 -4.2154690313E+00 1.440E-01 0.068 -3 -4.2139974143E+00 1.515E-02 0.061 -4 -4.2140481728E+00 1.189E-02 0.061 -5 -4.2141487230E+00 1.592E-03 0.060 -6 -4.2141507405E+00 1.050E-03 0.060 -7 -4.2141520475E+00 1.187E-04 0.057 -8 -4.2141520681E+00 7.958E-05 0.057 -9 -4.2141520607E+00 1.776E-05 0.056 -10 -4.2141520553E+00 8.896E-06 0.056 -11 -4.2141520604E+00 2.500E-06 0.054 -12 -4.2141520632E+00 9.521E-07 0.053 +1 -4.2152237880E+00 1.896E-01 0.237 +2 -4.2154690313E+00 1.440E-01 0.065 +3 -4.2139974143E+00 1.515E-02 0.062 +4 -4.2140481728E+00 1.189E-02 0.059 +5 -4.2141487230E+00 1.592E-03 0.058 +6 -4.2141507405E+00 1.050E-03 0.058 +7 -4.2141520475E+00 1.187E-04 0.054 +8 -4.2141520681E+00 7.958E-05 0.053 +9 -4.2141520607E+00 1.776E-05 0.052 +10 -4.2141520553E+00 8.896E-06 0.053 +11 -4.2141520604E+00 2.500E-06 0.051 +12 -4.2141520632E+00 9.521E-07 0.050 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -109,18 +112,18 @@ Total free energy : -8.4283041263E+00 (Ha) Band structure energy : -3.4629133810E-01 (Ha) Exchange correlation energy : -3.0178745397E+00 (Ha) Self and correction energy : -1.4377032319E+01 (Ha) --Entropy*kb*T : -4.4998580517E-11 (Ha) -Fermi level : 1.6893741967E-01 (Ha) +-Entropy*kb*T : -4.4998565782E-11 (Ha) +Fermi level : 1.6893741932E-01 (Ha) RMS force : 3.8650784217E-03 (Ha/Bohr) Maximum force : 3.8650784217E-03 (Ha/Bohr) -Time for force calculation : 0.026 (sec) +Time for force calculation : 0.022 (sec) Pressure : -5.5972242198E+00 (GPa) Maximum stress : 5.6691009428E+00 (GPa) -Time for stress calculation : 0.074 (sec) +Time for stress calculation : 0.056 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.396 sec +Total walltime : 1.111 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refstatic b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refstatic index 8deb5b7c..3fe5be98 100644 --- a/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refstatic +++ b/tests/Si2_kpt_paral/high_accuracy/Si2_kpt_paral.refstatic @@ -4,10 +4,10 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -8.428304126318102E+00 +Total free energy (Ha): -8.428304126318194E+00 Atomic forces (Ha/Bohr): - 2.2316040617E-03 2.2313868771E-03 2.2315212576E-03 - -2.2316040617E-03 -2.2313868771E-03 -2.2315212576E-03 + 2.2316040616E-03 2.2313868770E-03 2.2315212576E-03 + -2.2316040616E-03 -2.2313868770E-03 -2.2315212576E-03 Stress (GPa): 5.5972257965E+00 5.6690980307E+00 5.6691001970E+00 5.6690980307E+00 5.5972224612E+00 5.6691009428E+00 diff --git a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout index 4cf90b32..0ab98314 100644 --- a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout +++ b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:07 2023 * +* Start time: Tue Sep 5 11:58:07 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.303300858899106 5.303300858899106 5.303300858899106 0.000000000000000 5.303300858899106 Volume: 2.9831067331E+02 (Bohr^3) +Density: 1.8829698373E-01 (amu/Bohr^3), 2.1100320978E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,26 +82,27 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.40 8.40 8.40 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 54.84 MB -Estimated memory per processor : 1.14 MB +Estimated total memory usage : 65.04 MB +Estimated memory per processor : 1.36 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2148665368E+00 1.911E-01 0.320 -2 -4.2154663117E+00 1.437E-01 0.098 -3 -4.2139995261E+00 1.525E-02 0.083 -4 -4.2140490080E+00 1.170E-02 0.084 -5 -4.2141486440E+00 1.565E-03 0.082 -6 -4.2141511165E+00 9.693E-04 0.083 -7 -4.2141520464E+00 1.238E-04 0.081 -8 -4.2141520660E+00 7.946E-05 0.080 -9 -4.2141520563E+00 2.113E-05 0.078 -10 -4.2141520566E+00 8.296E-06 0.078 -11 -4.2141520658E+00 3.356E-06 0.078 -12 -4.2141520593E+00 8.099E-07 0.075 +1 -4.2148665368E+00 1.911E-01 0.279 +2 -4.2154663117E+00 1.437E-01 0.087 +3 -4.2139995261E+00 1.525E-02 0.079 +4 -4.2140490080E+00 1.170E-02 0.080 +5 -4.2141486440E+00 1.565E-03 0.078 +6 -4.2141511165E+00 9.693E-04 0.079 +7 -4.2141520464E+00 1.238E-04 0.077 +8 -4.2141520660E+00 7.946E-05 0.075 +9 -4.2141520563E+00 2.113E-05 0.074 +10 -4.2141520566E+00 8.296E-06 0.074 +11 -4.2141520658E+00 3.356E-06 0.075 +12 -4.2141520593E+00 8.099E-07 0.071 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -109,18 +112,18 @@ Total free energy : -8.4283041187E+00 (Ha) Band structure energy : -3.4629139786E-01 (Ha) Exchange correlation energy : -3.0178745231E+00 (Ha) Self and correction energy : -1.4377032319E+01 (Ha) --Entropy*kb*T : -4.4998739445E-11 (Ha) -Fermi level : 1.6893741511E-01 (Ha) +-Entropy*kb*T : -4.4998745791E-11 (Ha) +Fermi level : 1.6893741525E-01 (Ha) RMS force : 3.8653443995E-03 (Ha/Bohr) Maximum force : 3.8653443995E-03 (Ha/Bohr) -Time for force calculation : 0.029 (sec) -Pressure : -5.5972199557E+00 (GPa) +Time for force calculation : 0.025 (sec) +Pressure : -5.5972199556E+00 (GPa) Maximum stress : 5.6691043927E+00 (GPa) -Time for stress calculation : 0.082 (sec) +Time for stress calculation : 0.060 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.675 sec +Total walltime : 1.307 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refstatic b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refstatic index d8cbf88f..88bcfd63 100644 --- a/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refstatic +++ b/tests/Si2_kpt_paral/standard/Si2_kpt_paral.refstatic @@ -4,11 +4,11 @@ Fractional coordinates of Si: 0.0000000000 0.0000000000 0.0000000000 0.2500000000 0.2500000000 0.2500000000 -Total free energy (Ha): -8.428304118676055E+00 +Total free energy (Ha): -8.428304118676131E+00 Atomic forces (Ha/Bohr): 2.2316703734E-03 2.2316351388E-03 2.2316673762E-03 -2.2316703734E-03 -2.2316351388E-03 -2.2316673762E-03 Stress (GPa): 5.5972251793E+00 5.6691013293E+00 5.6691043927E+00 - 5.6691013293E+00 5.5972147951E+00 5.6691016145E+00 - 5.6691043927E+00 5.6691016145E+00 5.5972198926E+00 + 5.6691013293E+00 5.5972147950E+00 5.6691016145E+00 + 5.6691043927E+00 5.6691016145E+00 5.5972198925E+00 diff --git a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.ion b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.ion index 12bc6e8e..9c004971 100644 --- a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.ion +++ b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.ion @@ -1,6 +1,6 @@ ATOM_TYPE: Si # atom type followed with valence charge N_TYPE_ATOM: 4 # number of atoms of this type -PSEUDO_POT: ../Si-4-2.4_LDA +PSEUDO_POT: ../Si-4-2.4_LDA.psp8 ATOMIC_MASS: 28.0855 COORD_FRAC: # coordinates follows 0.010 0.012 0.00505 diff --git a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout index 9dcd3207..72c59cb2 100644 --- a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout +++ b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 14:17:08 2023 * +* Start time: Tue Sep 5 14:48:05 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.2973419818 7.2973419818 14.5946839637 LATVEC: -0.707106781186547 0.707106781186547 0.000000000000000 -0.000000000000000 0.707106781186547 0.707106781186547 -0.707106781186547 0.000000000000000 0.707106781186547 +0.5 0.5 0 +0 0.5 0.5 +0.5 0 0.5 FD_GRID: 34 34 67 FD_ORDER: 12 BC: P P P @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 0 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Si4_kpt_r2scan +OUTPUT_FILE: Si4_kpt_r2scan/temp_run/Si4_kpt_r2scan *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ Mesh spacing in x-direction : 0.214628 (Bohr) Mesh spacing in y-direction : 0.214628 (Bohr) Mesh spacing in z-direction : 0.217831 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : Si4_kpt_r2scan.out +Output printed to : Si4_kpt_r2scan/temp_run/Si4_kpt_r2scan.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../Si.psp8 +Pseudopotential : Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.16 8.16 8.28 (x, y, z dir) Number of atoms of type 1 : 4 @@ -92,46 +93,47 @@ Estimated memory per processor : 2.30 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0522863727E+00 3.759E-02 0.807 -2 -3.9833720178E+00 2.550E-02 0.337 -3 -3.9835375045E+00 1.673E-02 0.329 -4 -3.9836223850E+00 4.722E-03 0.318 -5 -3.9838352647E+00 2.611E-03 0.336 -6 -3.9838729957E+00 4.171E-04 0.340 -7 -3.9839185785E+00 3.072E-04 0.311 -8 -3.9839207945E+00 1.270E-04 0.321 -9 -3.9839232535E+00 5.267E-05 0.327 -10 -3.9839241866E+00 1.320E-05 0.301 -11 -3.9839244664E+00 9.040E-06 0.294 -12 -3.9839245039E+00 1.675E-06 0.318 +1 -4.0522863727E+00 3.655E-02 0.786 +2 -3.9833720178E+00 2.335E-02 0.312 +3 -3.9835375045E+00 1.518E-02 0.327 +4 -3.9836223850E+00 4.324E-03 0.303 +5 -3.9838352647E+00 2.377E-03 0.303 +6 -3.9838729957E+00 4.096E-04 0.299 +7 -3.9839185785E+00 2.791E-04 0.312 +8 -3.9839207945E+00 1.161E-04 0.302 +9 -3.9839232535E+00 4.802E-05 0.285 +10 -3.9839241866E+00 1.203E-05 0.282 +11 -3.9839244664E+00 8.206E-06 0.288 +12 -3.9839245039E+00 1.521E-06 0.283 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.9839245039E+00 (Ha/atom) Total free energy : -1.5935698016E+01 (Ha) -Band structure energy : 1.9988840869E-01 (Ha) +Band structure energy : 1.9988840870E-01 (Ha) Exchange correlation energy : -4.8163536013E+00 (Ha) Self and correction energy : -5.7573392827E+01 (Ha) --Entropy*kb*T : -4.3239937969E-10 (Ha) -Fermi level : 2.3258481455E-01 (Ha) -RMS force : 4.4823642774E-02 (Ha/Bohr) -Maximum force : 4.8144139695E-02 (Ha/Bohr) -Time for force calculation : 0.015 (sec) -Pressure : -3.4460605575E+00 (GPa) +-Entropy*kb*T : -4.3228808424E-10 (Ha) +Fermi level : 2.3258457335E-01 (Ha) +RMS force : 4.4823642776E-02 (Ha/Bohr) +Maximum force : 4.8144139691E-02 (Ha/Bohr) +Time for force calculation : 0.018 (sec) +Pressure : -3.4460605572E+00 (GPa) Maximum stress : 1.4225218075E+01 (GPa) -Time for stress calculation : 0.086 (sec) +Time for stress calculation : 0.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.784 sec +Total walltime : 4.563 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refstatic b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refstatic index fa551bee..1c3ac8b0 100644 --- a/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refstatic +++ b/tests/Si4_kpt_r2scan/high_accuracy/Si4_kpt_r2scan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.593569801563191E+01 +Total free energy (Ha): -1.593569801563249E+01 Atomic forces (Ha/Bohr): - -2.9799354610E-02 -2.1815748181E-02 -2.9267786605E-02 - 3.0778920614E-02 2.1631614428E-02 3.0043127168E-02 - -2.5545231296E-02 -1.8504477359E-02 -2.8520000097E-02 - 2.4565665292E-02 1.8688611112E-02 2.7744659534E-02 + -2.9799354613E-02 -2.1815748167E-02 -2.9267786606E-02 + 3.0778920609E-02 2.1631614426E-02 3.0043127168E-02 + -2.5545231293E-02 -1.8504477375E-02 -2.8520000101E-02 + 2.4565665297E-02 1.8688611115E-02 2.7744659539E-02 Stress (GPa): - -1.9674154091E+00 -3.5730178215E+00 -2.2663764742E+00 - -3.5730178215E+00 1.4225218075E+01 -3.4167189431E+00 - -2.2663764742E+00 -3.4167189431E+00 -1.9196209935E+00 + -1.9674154096E+00 -3.5730178225E+00 -2.2663764740E+00 + -3.5730178225E+00 1.4225218075E+01 -3.4167189429E+00 + -2.2663764740E+00 -3.4167189429E+00 -1.9196209941E+00 diff --git a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout index ababbc18..0164f227 100644 --- a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout +++ b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jun 29, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Jul 7 11:36:17 2023 * +* Start time: Tue Sep 5 11:57:44 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.2973419818 7.2973419818 14.5946839637 LATVEC: -0.707106781186547 0.707106781186547 0.000000000000000 -0.000000000000000 0.707106781186547 0.707106781186547 -0.707106781186547 0.000000000000000 0.707106781186547 +0.5 0.5 0 +0 0.5 0.5 +0.5 0 0.5 FD_GRID: 25 25 49 FD_ORDER: 12 BC: P P P @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 0 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Si4_kpt_r2scan +OUTPUT_FILE: Si4_kpt_r2scan/temp_run/Si4_kpt_r2scan *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ Mesh spacing in x-direction : 0.291894 (Bohr) Mesh spacing in y-direction : 0.291894 (Bohr) Mesh spacing in z-direction : 0.297851 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : Si4_kpt_r2scan.out +Output printed to : Si4_kpt_r2scan/temp_run/Si4_kpt_r2scan.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../Si.psp8 +Pseudopotential : Si4_kpt_r2scan/Si-4-2.4_LDA.psp8 Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.46 8.46 8.34 (x, y, z dir) Number of atoms of type 1 : 4 @@ -92,46 +93,47 @@ Estimated memory per processor : 1.82 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0629569470E+00 3.483E-02 0.465 -2 -3.9844284245E+00 2.420E-02 0.195 -3 -3.9836263257E+00 1.534E-02 0.198 -4 -3.9836128061E+00 3.247E-03 0.194 -5 -3.9838610937E+00 2.050E-03 0.187 -6 -3.9838721626E+00 2.813E-04 0.191 -7 -3.9839184551E+00 1.763E-04 0.182 -8 -3.9839188817E+00 4.310E-05 0.181 -9 -3.9839215094E+00 3.431E-05 0.181 -10 -3.9839217364E+00 8.162E-06 0.181 -11 -3.9839217822E+00 6.948E-06 0.173 -12 -3.9839217910E+00 1.438E-06 0.178 +1 -4.0629569470E+00 3.418E-02 0.471 +2 -3.9844284245E+00 2.221E-02 0.185 +3 -3.9836263257E+00 1.393E-02 0.188 +4 -3.9836128061E+00 3.023E-03 0.184 +5 -3.9838610937E+00 1.866E-03 0.181 +6 -3.9838721626E+00 2.972E-04 0.179 +7 -3.9839184551E+00 1.601E-04 0.173 +8 -3.9839188817E+00 4.060E-05 0.173 +9 -3.9839215094E+00 3.115E-05 0.170 +10 -3.9839217364E+00 7.408E-06 0.169 +11 -3.9839217822E+00 6.306E-06 0.164 +12 -3.9839217910E+00 1.307E-06 0.166 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.9839217910E+00 (Ha/atom) Total free energy : -1.5935687164E+01 (Ha) -Band structure energy : 1.9989841088E-01 (Ha) +Band structure energy : 1.9989841089E-01 (Ha) Exchange correlation energy : -4.8163369935E+00 (Ha) Self and correction energy : -5.7574449301E+01 (Ha) --Entropy*kb*T : -1.5987287637E-10 (Ha) -Fermi level : 2.3166701475E-01 (Ha) +-Entropy*kb*T : -1.6051319981E-10 (Ha) +Fermi level : 2.3167064471E-01 (Ha) RMS force : 4.4803100117E-02 (Ha/Bohr) -Maximum force : 4.8118680289E-02 (Ha/Bohr) -Time for force calculation : 0.014 (sec) -Pressure : -3.2663657456E+00 (GPa) -Maximum stress : 1.4052306735E+01 (GPa) -Time for stress calculation : 0.082 (sec) +Maximum force : 4.8118680290E-02 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Pressure : -3.2663657450E+00 (GPa) +Maximum stress : 1.4052306734E+01 (GPa) +Time for stress calculation : 0.059 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.769 sec +Total walltime : 2.595 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refstatic b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refstatic index 239e7a5c..4b7c4cab 100644 --- a/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refstatic +++ b/tests/Si4_kpt_r2scan/standard/Si4_kpt_r2scan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.593568716382814E+01 +Total free energy (Ha): -1.593568716383012E+01 Atomic forces (Ha/Bohr): - -2.9781987654E-02 -2.1739263529E-02 -2.9250358812E-02 - 3.0797087941E-02 2.1565773063E-02 3.0031053916E-02 - -2.5556035075E-02 -1.8515691791E-02 -2.8525269125E-02 - 2.4540934788E-02 1.8689182257E-02 2.7744574021E-02 + -2.9781987656E-02 -2.1739263528E-02 -2.9250358814E-02 + 3.0797087942E-02 2.1565773062E-02 3.0031053917E-02 + -2.5556035074E-02 -1.8515691793E-02 -2.8525269124E-02 + 2.4540934788E-02 1.8689182258E-02 2.7744574021E-02 Stress (GPa): - -2.1497957628E+00 -3.6948524784E+00 -2.4011959309E+00 - -3.6948524784E+00 1.4052306735E+01 -3.5457520743E+00 - -2.4011959309E+00 -3.5457520743E+00 -2.1034137350E+00 + -2.1497957635E+00 -3.6948524784E+00 -2.4011959310E+00 + -3.6948524784E+00 1.4052306734E+01 -3.5457520743E+00 + -2.4011959310E+00 -3.5457520743E+00 -2.1034137358E+00 diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout index 8a8351f4..4020931c 100644 --- a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:36:39 2023 * +* Start time: Tue Sep 5 13:45:00 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.2973419818 7.2973419818 14.5946839637 LATVEC: -0.707106781186547 0.707106781186547 0.000000000000000 -0.000000000000000 0.707106781186547 0.707106781186547 -0.707106781186547 0.000000000000000 0.707106781186547 +0.5 0.5 0 +0 0.5 0.5 +0.5 0 0.5 FD_GRID: 34 34 67 FD_ORDER: 12 BC: P P P @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 0 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Si4_kpt_rscan +OUTPUT_FILE: Si4_kpt_rscan/temp_run/Si4_kpt_rscan *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ Mesh spacing in x-direction : 0.214628 (Bohr) Mesh spacing in y-direction : 0.214628 (Bohr) Mesh spacing in z-direction : 0.217831 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : Si4_kpt_rscan.out +Output printed to : Si4_kpt_rscan/temp_run/Si4_kpt_rscan.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../Si.psp8 +Pseudopotential : Si4_kpt_rscan/Si-4-2.4_LDA.psp8 Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.16 8.16 8.28 (x, y, z dir) Number of atoms of type 1 : 4 @@ -92,18 +93,18 @@ Estimated memory per processor : 2.30 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0543840628E+00 3.599E-02 0.784 -2 -3.9879349677E+00 2.427E-02 0.309 -3 -3.9881524947E+00 1.573E-02 0.334 -4 -3.9882354786E+00 3.856E-03 0.307 -5 -3.9884786693E+00 2.316E-03 0.301 -6 -3.9885034216E+00 3.544E-04 0.302 -7 -3.9885513974E+00 2.898E-04 0.313 -8 -3.9885529649E+00 1.327E-04 0.293 -9 -3.9885543049E+00 4.894E-05 0.292 -10 -3.9885547691E+00 1.567E-05 0.290 -11 -3.9885552935E+00 7.198E-06 0.286 -12 -3.9885551795E+00 2.458E-06 0.287 +1 -4.0543840628E+00 3.539E-02 0.783 +2 -3.9879349677E+00 2.221E-02 0.307 +3 -3.9881524947E+00 1.428E-02 0.310 +4 -3.9882354786E+00 3.538E-03 0.302 +5 -3.9884786693E+00 2.106E-03 0.308 +6 -3.9885034216E+00 3.489E-04 0.302 +7 -3.9885513974E+00 2.630E-04 0.293 +8 -3.9885529649E+00 1.206E-04 0.295 +9 -3.9885543049E+00 4.456E-05 0.288 +10 -3.9885547691E+00 1.426E-05 0.285 +11 -3.9885552935E+00 6.535E-06 0.284 +12 -3.9885551795E+00 2.233E-06 0.287 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -113,25 +114,26 @@ Total free energy : -1.5954220718E+01 (Ha) Band structure energy : 1.8797598426E-01 (Ha) Exchange correlation energy : -4.8356421670E+00 (Ha) Self and correction energy : -5.7573392827E+01 (Ha) --Entropy*kb*T : -4.3228805416E-10 (Ha) +-Entropy*kb*T : -4.3228805282E-10 (Ha) Fermi level : 2.3140794853E-01 (Ha) -RMS force : 4.4776866291E-02 (Ha/Bohr) -Maximum force : 4.8092661464E-02 (Ha/Bohr) -Time for force calculation : 0.013 (sec) -Pressure : -3.4427384405E+00 (GPa) +RMS force : 4.4776866293E-02 (Ha/Bohr) +Maximum force : 4.8092661484E-02 (Ha/Bohr) +Time for force calculation : 0.012 (sec) +Pressure : -3.4427384408E+00 (GPa) Maximum stress : 1.4234830223E+01 (GPa) Time for stress calculation : 0.062 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.467 sec +Total walltime : 4.413 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic index 2bfb7bb9..39ddc081 100644 --- a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.595422071799544E+01 +Total free energy (Ha): -1.595422071798508E+01 Atomic forces (Ha/Bohr): - -2.9751549601E-02 -2.1767740536E-02 -2.9226799387E-02 - 3.0761528288E-02 2.1579863872E-02 3.0015694883E-02 - -2.5546427926E-02 -1.8472844024E-02 -2.8515692873E-02 - 2.4536449238E-02 1.8660720687E-02 2.7726797377E-02 + -2.9751549592E-02 -2.1767740544E-02 -2.9226799379E-02 + 3.0761528306E-02 2.1579863864E-02 3.0015694904E-02 + -2.5546427932E-02 -1.8472844016E-02 -2.8515692886E-02 + 2.4536449218E-02 1.8660720696E-02 2.7726797361E-02 Stress (GPa): - -1.9771557420E+00 -3.5495050454E+00 -2.2452388417E+00 - -3.5495050454E+00 1.4234830223E+01 -3.3946457194E+00 - -2.2452388417E+00 -3.3946457194E+00 -1.9294591596E+00 + -1.9771557416E+00 -3.5495050448E+00 -2.2452388417E+00 + -3.5495050448E+00 1.4234830223E+01 -3.3946457194E+00 + -2.2452388417E+00 -3.3946457194E+00 -1.9294591593E+00 diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout index 20d42416..10292935 100644 --- a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout @@ -1,16 +1,16 @@ *************************************************************************** -* SPARC (version Jul 07, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Jul 30 14:36:33 2023 * +* Start time: Tue Sep 5 11:57:38 2023 * *************************************************************************** Input parameters *************************************************************************** CELL: 7.2973419818 7.2973419818 14.5946839637 LATVEC: -0.707106781186547 0.707106781186547 0.000000000000000 -0.000000000000000 0.707106781186547 0.707106781186547 -0.707106781186547 0.000000000000000 0.707106781186547 +0.5 0.5 0 +0 0.5 0.5 +0.5 0 0.5 FD_GRID: 25 25 49 FD_ORDER: 12 BC: P P P @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 0 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Si4_kpt_rscan +OUTPUT_FILE: Si4_kpt_rscan/temp_run/Si4_kpt_rscan *************************************************************************** Cell *************************************************************************** @@ -77,12 +78,12 @@ Mesh spacing in x-direction : 0.291894 (Bohr) Mesh spacing in y-direction : 0.291894 (Bohr) Mesh spacing in z-direction : 0.297851 (Bohr) Number of symmetry adapted k-points: 2 -Output printed to : Si4_kpt_rscan.out +Output printed to : Si4_kpt_rscan/temp_run/Si4_kpt_rscan.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../Si.psp8 +Pseudopotential : Si4_kpt_rscan/Si-4-2.4_LDA.psp8 Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.46 8.46 8.34 (x, y, z dir) Number of atoms of type 1 : 4 @@ -92,46 +93,47 @@ Estimated memory per processor : 1.82 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0649755080E+00 3.367E-02 0.440 -2 -3.9890697037E+00 2.342E-02 0.185 -3 -3.9882531114E+00 1.497E-02 0.183 -4 -3.9882262611E+00 2.729E-03 0.183 -5 -3.9884986849E+00 1.799E-03 0.174 -6 -3.9885010585E+00 2.194E-04 0.179 -7 -3.9885499066E+00 1.441E-04 0.173 -8 -3.9885507615E+00 3.796E-05 0.172 -9 -3.9885526533E+00 3.631E-05 0.171 -10 -3.9885529890E+00 9.824E-06 0.169 -11 -3.9885529826E+00 7.405E-06 0.168 -12 -3.9885529350E+00 1.950E-06 0.167 +1 -4.0649755080E+00 3.342E-02 0.447 +2 -3.9890697037E+00 2.147E-02 0.183 +3 -3.9882531114E+00 1.359E-02 0.181 +4 -3.9882262611E+00 2.550E-03 0.182 +5 -3.9884986849E+00 1.635E-03 0.176 +6 -3.9885010585E+00 2.406E-04 0.176 +7 -3.9885499066E+00 1.308E-04 0.171 +8 -3.9885507615E+00 3.520E-05 0.173 +9 -3.9885526533E+00 3.297E-05 0.169 +10 -3.9885529890E+00 8.915E-06 0.195 +11 -3.9885529826E+00 6.720E-06 0.165 +12 -3.9885529350E+00 1.770E-06 0.166 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.9885529350E+00 (Ha/atom) Total free energy : -1.5954211740E+01 (Ha) -Band structure energy : 1.8797825656E-01 (Ha) +Band structure energy : 1.8797825655E-01 (Ha) Exchange correlation energy : -4.8356311259E+00 (Ha) Self and correction energy : -5.7574449301E+01 (Ha) --Entropy*kb*T : -1.6051317423E-10 (Ha) -Fermi level : 2.3049418972E-01 (Ha) -RMS force : 4.4776609995E-02 (Ha/Bohr) -Maximum force : 4.8104012504E-02 (Ha/Bohr) -Time for force calculation : 0.012 (sec) -Pressure : -3.2642846946E+00 (GPa) -Maximum stress : 1.4064736451E+01 (GPa) +-Entropy*kb*T : -1.6051317475E-10 (Ha) +Fermi level : 2.3049418973E-01 (Ha) +RMS force : 4.4776609996E-02 (Ha/Bohr) +Maximum force : 4.8104012508E-02 (Ha/Bohr) +Time for force calculation : 0.011 (sec) +Pressure : -3.2642846936E+00 (GPa) +Maximum stress : 1.4064736449E+01 (GPa) Time for stress calculation : 0.059 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.572 sec +Total walltime : 2.579 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic index 606f10e0..e4a59e73 100644 --- a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.595421173993414E+01 +Total free energy (Ha): -1.595421173993489E+01 Atomic forces (Ha/Bohr): - -2.9753426537E-02 -2.1791496073E-02 -2.9231381756E-02 - 3.0761484554E-02 2.1590244313E-02 3.0026462288E-02 - -2.5542719312E-02 -1.8446569633E-02 -2.8513628153E-02 - 2.4534661294E-02 1.8647821393E-02 2.7718547621E-02 + -2.9753426535E-02 -2.1791496075E-02 -2.9231381753E-02 + 3.0761484557E-02 2.1590244313E-02 3.0026462291E-02 + -2.5542719316E-02 -1.8446569633E-02 -2.8513628157E-02 + 2.4534661293E-02 1.8647821395E-02 2.7718547619E-02 Stress (GPa): - -2.1599009145E+00 -3.6702942625E+00 -2.3799387697E+00 - -3.6702942625E+00 1.4064736451E+01 -3.5242839238E+00 - -2.3799387697E+00 -3.5242839238E+00 -2.1119814523E+00 + -2.1599009154E+00 -3.6702942625E+00 -2.3799387699E+00 + -3.6702942625E+00 1.4064736449E+01 -3.5242839238E+00 + -2.3799387699E+00 -3.5242839238E+00 -2.1119814532E+00 diff --git a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.inpt b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.inpt index a1317398..8c1b9245 100644 --- a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.inpt +++ b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.inpt @@ -10,7 +10,7 @@ BC: P P P KPOINT_GRID: 3 3 2 EXCHANGE_CORRELATION: SCAN NSTATES: 12 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout index 7cb8481e..5eb3207a 100644 --- a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout +++ b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:57:20 2023 * +* Start time: Tue Sep 5 13:42:56 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 2.22E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.160000000000000 5.160000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 5.4955238400E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -80,53 +82,63 @@ Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : Si4_kpt_scan/Si-4-2.4_LDA.psp8 -Pseudocharge radii of atom type 1 : 7.89 7.89 7.89 (x, y, z dir) +Atomic mass : 28.0855 +Pseudocharge radii of atom type 1 : 8.04 8.04 8.04 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 2.32 GB -Estimated memory per processor : 24.76 MB +Estimated total memory usage : 1.23 GB +Estimated memory per processor : 13.16 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9521550802E+00 8.534E-02 11.423 -2 -3.9510795583E+00 7.377E-02 5.611 -3 -3.9656267612E+00 6.496E-02 5.010 -4 -3.9675699623E+00 5.699E-02 5.013 -5 -3.9682166983E+00 4.180E-02 5.053 -6 -3.9680619051E+00 1.632E-02 5.191 -7 -3.9686153504E+00 1.406E-02 4.953 -8 -3.9687831108E+00 8.257E-03 5.003 -9 -3.9688199001E+00 7.214E-03 4.974 -10 -3.9688227460E+00 2.583E-03 4.939 -11 -3.9688516122E+00 1.083E-03 4.945 -12 -3.9688500115E+00 7.648E-04 4.952 -13 -3.9688583272E+00 2.138E-04 4.899 -14 -3.9688589713E+00 1.314E-04 4.871 -15 -3.9688626242E+00 5.467E-05 4.960 -16 -3.9688630135E+00 2.810E-05 4.964 -17 -3.9688635212E+00 1.754E-05 4.887 -18 -3.9688637367E+00 9.274E-06 4.933 -Total number of SCF: 18 +1 -3.9695449141E+00 7.764E-02 10.104 +2 -3.9579590446E+00 6.330E-02 4.891 +3 -3.9671411007E+00 5.246E-02 4.595 +4 -3.9678305306E+00 3.951E-02 4.326 +5 -3.9681765240E+00 1.375E-02 4.310 +6 -3.9684471599E+00 7.321E-03 4.255 +7 -3.9687259855E+00 3.730E-03 4.321 +8 -3.9687753018E+00 2.164E-03 4.245 +9 -3.9688310069E+00 1.283E-03 4.308 +10 -3.9688510071E+00 9.104E-04 4.246 +11 -3.9688538094E+00 4.256E-04 4.277 +12 -3.9688633753E+00 3.235E-04 4.271 +13 -3.9688619657E+00 1.555E-04 4.269 +14 -3.9688631075E+00 6.465E-05 4.292 +15 -3.9688642176E+00 4.667E-05 4.210 +16 -3.9688636710E+00 1.778E-05 4.266 +17 -3.9688637677E+00 1.237E-05 4.261 +18 -3.9688637912E+00 2.913E-06 4.273 +19 -3.9688639354E+00 4.919E-06 4.244 +20 -3.9688639576E+00 3.805E-06 4.244 +21 -3.9688639836E+00 5.936E-06 4.230 +22 -3.9688639555E+00 4.988E-06 4.180 +23 -3.9688639280E+00 4.211E-06 4.238 +24 -3.9688639377E+00 5.336E-06 4.218 +25 -3.9688639483E+00 3.296E-06 4.202 +26 -3.9688639600E+00 2.126E-06 4.222 +27 -3.9688639640E+00 9.866E-07 4.201 +Total number of SCF: 27 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.9688637367E+00 (Ha/atom) -Total free energy : -1.5875454947E+01 (Ha) -Band structure energy : 3.2003563475E-01 (Ha) -Exchange correlation energy : -4.8361521379E+00 (Ha) +Free energy per atom : -3.9688639640E+00 (Ha/atom) +Total free energy : -1.5875455856E+01 (Ha) +Band structure energy : 3.2004039803E-01 (Ha) +Exchange correlation energy : -4.8361499889E+00 (Ha) Self and correction energy : -5.7573273070E+01 (Ha) --Entropy*kb*T : -9.5580682062E-06 (Ha) -Fermi level : 2.3133434507E-01 (Ha) -RMS force : 4.6374183685E-02 (Ha/Bohr) -Maximum force : 4.9845187993E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : -1.7319014080E+00 (GPa) -Maximum stress : 4.0494622226E+00 (GPa) -Time for stress calculation : 0.247 (sec) +-Entropy*kb*T : -9.5607574353E-06 (Ha) +Fermi level : 2.3133443219E-01 (Ha) +RMS force : 4.6374355263E-02 (Ha/Bohr) +Maximum force : 4.9846730052E-02 (Ha/Bohr) +Time for force calculation : 0.065 (sec) +Pressure : -1.7317511956E+00 (GPa) +Maximum stress : 4.0494786300E+00 (GPa) +Time for stress calculation : 0.239 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 97.587 sec +Total walltime : 122.848 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic index 172008bd..acc8d70f 100644 --- a/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic +++ b/tests/Si4_kpt_scan/high_accuracy/Si4_kpt_scan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.587545494699687E+01 +Total free energy (Ha): -1.587545585607262E+01 Atomic forces (Ha/Bohr): - -2.7290346394E-02 -3.1165172077E-02 -2.6962498712E-02 - 2.7964197406E-02 3.0908232798E-02 2.7335463683E-02 - -2.2725289201E-02 -2.6710245535E-02 -2.5425315874E-02 - 2.2051438188E-02 2.6967184814E-02 2.5052350902E-02 + -2.7289006288E-02 -3.1167058627E-02 -2.6961122483E-02 + 2.7966542688E-02 3.0906700757E-02 2.7337608441E-02 + -2.2727015996E-02 -2.6708694935E-02 -2.5426497634E-02 + 2.2049479596E-02 2.6969052805E-02 2.5050011676E-02 Stress (GPa): - 1.6214360082E+00 -4.0494622226E+00 -2.4772795347E+00 - -4.0494622226E+00 1.9150191577E+00 -3.9094709104E+00 - -2.4772795347E+00 -3.9094709104E+00 1.6592490582E+00 + 1.6212824319E+00 -4.0494786300E+00 -2.4773596806E+00 + -4.0494786300E+00 1.9148778086E+00 -3.9095154797E+00 + -2.4773596806E+00 -3.9095154797E+00 1.6590933462E+00 diff --git a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.inpt b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.inpt index 91f2a697..8c19dcab 100644 --- a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.inpt +++ b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.inpt @@ -10,7 +10,7 @@ BC: P P P KPOINT_GRID: 3 3 2 EXCHANGE_CORRELATION: SCAN NSTATES: 12 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout index 8ca0c7d8..237bf8af 100644 --- a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout +++ b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:40:33 2023 * +* Start time: Tue Sep 5 11:56:31 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 3.92E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -59,6 +60,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.160000000000000 5.160000000000000 10.320000000000000 0.000000000000000 10.320000000000000 Volume: 5.4955238400E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -82,49 +84,56 @@ Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : Si4_kpt_scan/Si-4-2.4_LDA.psp8 -Pseudocharge radii of atom type 1 : 7.89 7.89 8.00 (x, y, z dir) +Atomic mass : 28.0855 +Pseudocharge radii of atom type 1 : 8.09 8.09 8.20 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 1009.50 MB -Estimated memory per processor : 21.03 MB +Estimated total memory usage : 536.79 MB +Estimated memory per processor : 11.18 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0042453002E+00 8.048E-02 7.369 -2 -3.9647623229E+00 6.324E-02 3.757 -3 -3.9684388254E+00 5.026E-02 3.344 -4 -3.9681797809E+00 2.961E-02 3.333 -5 -3.9683314087E+00 7.394E-03 3.338 -6 -3.9686326631E+00 4.377E-03 3.321 -7 -3.9687700888E+00 1.216E-03 3.300 -8 -3.9688095012E+00 6.481E-04 3.319 -9 -3.9688478996E+00 2.507E-04 3.311 -10 -3.9688561431E+00 1.212E-04 4.689 -11 -3.9688624714E+00 6.305E-05 3.294 -12 -3.9688634595E+00 1.904E-05 3.301 -13 -3.9688639201E+00 2.060E-05 3.294 -14 -3.9688644869E+00 6.628E-06 3.297 -Total number of SCF: 14 +1 -4.0127140008E+00 7.411E-02 6.678 +2 -3.9654103981E+00 5.576E-02 3.329 +3 -3.9683229673E+00 4.305E-02 2.923 +4 -3.9681143546E+00 2.321E-02 2.922 +5 -3.9683558578E+00 6.270E-03 2.929 +6 -3.9686411326E+00 3.623E-03 3.147 +7 -3.9687659002E+00 9.393E-04 2.904 +8 -3.9688141094E+00 6.484E-04 2.903 +9 -3.9688495088E+00 3.111E-04 2.896 +10 -3.9688569376E+00 1.463E-04 2.886 +11 -3.9688635750E+00 1.082E-04 3.101 +12 -3.9688634694E+00 4.820E-05 2.895 +13 -3.9688639259E+00 2.690E-05 2.876 +14 -3.9688644127E+00 1.560E-05 2.886 +15 -3.9688641792E+00 1.192E-05 2.912 +16 -3.9688643608E+00 1.152E-05 2.881 +17 -3.9688643739E+00 6.918E-06 2.900 +18 -3.9688643620E+00 5.106E-06 2.882 +19 -3.9688643970E+00 3.681E-06 2.862 +20 -3.9688643685E+00 7.104E-07 2.904 +Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.9688644869E+00 (Ha/atom) -Total free energy : -1.5875457948E+01 (Ha) -Band structure energy : 3.1986336801E-01 (Ha) -Exchange correlation energy : -4.8361292337E+00 (Ha) +Free energy per atom : -3.9688643685E+00 (Ha/atom) +Total free energy : -1.5875457474E+01 (Ha) +Band structure energy : 3.1985719640E-01 (Ha) +Exchange correlation energy : -4.8361302059E+00 (Ha) Self and correction energy : -5.7573337713E+01 (Ha) --Entropy*kb*T : -9.6972427950E-06 (Ha) -Fermi level : 2.3136937857E-01 (Ha) -RMS force : 4.6587882943E-02 (Ha/Bohr) -Maximum force : 5.0300784919E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : -1.7100252889E+00 (GPa) -Maximum stress : 4.0660019833E+00 (GPa) -Time for stress calculation : 0.198 (sec) +-Entropy*kb*T : -9.6958385882E-06 (Ha) +Fermi level : 2.3136909956E-01 (Ha) +RMS force : 4.6587853611E-02 (Ha/Bohr) +Maximum force : 5.0300516284E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -1.7096014343E+00 (GPa) +Maximum stress : 4.0660103969E+00 (GPa) +Time for stress calculation : 0.193 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 53.271 sec +Total walltime : 63.108 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refstatic b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refstatic index 682f2cd2..d2eff5e1 100644 --- a/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refstatic +++ b/tests/Si4_kpt_scan/standard/Si4_kpt_scan.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.587545794759245E+01 +Total free energy (Ha): -1.587545747412606E+01 Atomic forces (Ha/Bohr): - -2.7677921795E-02 -3.1807273650E-02 -2.7429891570E-02 - 2.7525473685E-02 3.1001327810E-02 2.7308064269E-02 - -2.2460155866E-02 -2.6402296373E-02 -2.5238922883E-02 - 2.2612603977E-02 2.7208242213E-02 2.5360750183E-02 + -2.7676965223E-02 -3.1808357577E-02 -2.7429107218E-02 + 2.7526741343E-02 3.1000410030E-02 2.7308764279E-02 + -2.2461294631E-02 -2.6401277434E-02 -2.5239334190E-02 + 2.2611518511E-02 2.7209224981E-02 2.5359677130E-02 Stress (GPa): - 1.6000236802E+00 -4.0660019833E+00 -2.4967596653E+00 - -4.0660019833E+00 1.8967294978E+00 -3.9211474045E+00 - -2.4967596653E+00 -3.9211474045E+00 1.6333226886E+00 + 1.5995265593E+00 -4.0660103969E+00 -2.4964203382E+00 + -4.0660103969E+00 1.8963320339E+00 -3.9211720526E+00 + -2.4964203382E+00 -3.9211720526E+00 1.6329457097E+00 diff --git a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.inpt b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.inpt index 8da08dd9..66d5ff19 100644 --- a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.inpt +++ b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.inpt @@ -12,7 +12,7 @@ EXCHANGE_CORRELATION: vdWDF1 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 NSTATES: 15 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout index 0f2084e8..55b4f3f3 100644 --- a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout +++ b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:29 2023 * +* Start time: Tue Sep 5 13:38:59 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 2.52E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,49 +83,52 @@ Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 7.77 7.77 7.77 (x, y, z dir) +Pseudocharge radii of atom type 1 : 8.09 8.09 8.09 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 308.93 MB -Estimated memory per processor : 3.22 MB +Estimated total memory usage : 364.43 MB +Estimated memory per processor : 3.80 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1607486960E+00 7.388E-02 1.248 -2 -4.1911384183E+00 4.537E-02 0.425 -3 -4.1955477425E+00 3.296E-02 0.425 -4 -4.1965733118E+00 1.752E-02 0.411 -5 -4.1968236537E+00 3.375E-03 0.420 -6 -4.1968442603E+00 1.782E-03 0.405 -7 -4.1968476028E+00 8.602E-04 0.398 -8 -4.1968481896E+00 4.657E-04 0.390 -9 -4.1968482511E+00 3.069E-04 0.394 -10 -4.1968482874E+00 8.924E-05 0.384 -11 -4.1968482952E+00 8.295E-05 0.383 -12 -4.1968482994E+00 2.636E-05 0.378 -13 -4.1968483051E+00 9.384E-06 0.364 -Total number of SCF: 13 +1 -4.1607487805E+00 6.729E-02 1.598 +2 -4.1911384260E+00 3.861E-02 0.533 +3 -4.1955476861E+00 2.807E-02 0.534 +4 -4.1965733202E+00 1.497E-02 0.520 +5 -4.1968236628E+00 3.103E-03 0.541 +6 -4.1968442693E+00 1.518E-03 0.511 +7 -4.1968476211E+00 7.341E-04 0.527 +8 -4.1968481658E+00 3.962E-04 0.483 +9 -4.1968482441E+00 2.608E-04 0.501 +10 -4.1968482904E+00 7.530E-05 0.486 +11 -4.1968482909E+00 7.002E-05 0.482 +12 -4.1968482946E+00 2.272E-05 0.500 +13 -4.1968482931E+00 8.209E-06 0.472 +14 -4.1968482949E+00 2.007E-06 0.452 +15 -4.1968482945E+00 1.341E-06 0.461 +16 -4.1968482918E+00 3.276E-07 0.445 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1968483051E+00 (Ha/atom) -Total free energy : -1.6787393220E+01 (Ha) -Band structure energy : -1.8032698755E-01 (Ha) -Exchange correlation energy : -6.3022538210E+00 (Ha) +Free energy per atom : -4.1968482918E+00 (Ha/atom) +Total free energy : -1.6787393167E+01 (Ha) +Band structure energy : -1.8032847880E-01 (Ha) +Exchange correlation energy : -6.3022544026E+00 (Ha) Self and correction energy : -2.8753972441E+01 (Ha) --Entropy*kb*T : -1.9613484240E-09 (Ha) -Fermi level : 1.6479960894E-01 (Ha) -vdWDF energy : 6.6778086720E-02 (Ha) -RMS force : 5.8918279515E-02 (Ha/Bohr) -Maximum force : 6.2504623780E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 8.6911925100E+00 (GPa) -Maximum stress : 1.4622618256E+01 (GPa) -Time for stress calculation : 0.144 (sec) +-Entropy*kb*T : -2.3409923831E-11 (Ha) +Fermi level : 1.6946134767E-01 (Ha) +vdWDF energy : 6.6778115667E-02 (Ha) +RMS force : 5.8918394169E-02 (Ha/Bohr) +Maximum force : 6.2507059227E-02 (Ha/Bohr) +Time for force calculation : 0.052 (sec) +Pressure : 8.6914369229E+00 (GPa) +Maximum stress : 1.4622388887E+01 (GPa) +Time for stress calculation : 0.120 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.757 sec +Total walltime : 9.894 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic index 752fe83b..2b2dfd3c 100644 --- a/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic +++ b/tests/Si4_kpt_vdWDF1/high_accuracy/Si4_kpt_vdWDF1.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.678739322029744E+01 +Total free energy (Ha): -1.678739316709428E+01 Atomic forces (Ha/Bohr): - -2.8983131059E-02 -3.5255611266E-02 -4.2327595627E-02 - 2.9408052644E-02 3.5012283805E-02 4.2616128593E-02 - -2.5247080596E-02 -3.0539643217E-02 -3.8990371428E-02 - 2.4822159011E-02 3.0782970678E-02 3.8701838461E-02 + -2.8975890331E-02 -3.5260235907E-02 -4.2323069040E-02 + 2.9411143196E-02 3.5007834951E-02 4.2621222427E-02 + -2.5252390340E-02 -3.0535198116E-02 -3.8996288549E-02 + 2.4817137475E-02 3.0787599073E-02 3.8698135162E-02 Stress (GPa): - -9.8512596783E+00 -3.2290863199E+00 -7.2719039164E+00 - -3.2290863199E+00 -8.0075029950E+00 -1.4622618256E+01 - -7.2719039164E+00 -1.4622618256E+01 -8.2148148567E+00 + -9.8514568510E+00 -3.2291549186E+00 -7.2719106802E+00 + -3.2291549186E+00 -8.0077966124E+00 -1.4622388887E+01 + -7.2719106802E+00 -1.4622388887E+01 -8.2150573052E+00 diff --git a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.inpt b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.inpt index b22ff3e6..b3a667a7 100644 --- a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.inpt +++ b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.inpt @@ -12,7 +12,7 @@ EXCHANGE_CORRELATION: vdWDF1 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 NSTATES: 15 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout index 6dd27ab7..4d9f93e8 100644 --- a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout +++ b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:58:18 2023 * +* Start time: Tue Sep 5 11:54:15 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 1.21E-04 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,48 +83,49 @@ Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 8.34 8.34 8.34 (x, y, z dir) +Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 29.39 MB -Estimated memory per processor : 627.05 kB +Estimated total memory usage : 34.75 MB +Estimated memory per processor : 741.43 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1912904088E+00 5.220E-02 0.273 -2 -4.1956952124E+00 3.764E-02 0.092 -3 -4.1965018288E+00 2.265E-02 0.093 -4 -4.1968482620E+00 3.288E-03 0.088 -5 -4.1968523609E+00 1.815E-03 0.088 -6 -4.1968536137E+00 4.708E-04 0.083 -7 -4.1968537344E+00 1.588E-04 0.082 -8 -4.1968537424E+00 8.996E-05 0.078 -9 -4.1968536909E+00 2.353E-05 0.079 -10 -4.1968537197E+00 2.212E-05 0.076 -11 -4.1968537101E+00 1.435E-05 0.082 -12 -4.1968537245E+00 7.176E-06 0.078 -Total number of SCF: 12 +1 -4.1912903855E+00 5.081E-02 0.295 +2 -4.1956952143E+00 3.204E-02 0.098 +3 -4.1965018525E+00 1.932E-02 0.094 +4 -4.1968482669E+00 3.383E-03 0.092 +5 -4.1968523589E+00 1.545E-03 0.087 +6 -4.1968536139E+00 4.010E-04 0.088 +7 -4.1968537171E+00 1.355E-04 0.087 +8 -4.1968537224E+00 7.664E-05 0.085 +9 -4.1968537303E+00 1.997E-05 0.081 +10 -4.1968537321E+00 1.796E-05 0.079 +11 -4.1968537288E+00 7.195E-06 0.081 +12 -4.1968537276E+00 3.207E-06 0.107 +13 -4.1968537284E+00 8.611E-07 0.080 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1968537245E+00 (Ha/atom) -Total free energy : -1.6787414898E+01 (Ha) -Band structure energy : -1.8032306263E-01 (Ha) -Exchange correlation energy : -6.3022575908E+00 (Ha) -Self and correction energy : -2.8754158906E+01 (Ha) --Entropy*kb*T : -1.6355463247E-09 (Ha) -Fermi level : 1.6499497497E-01 (Ha) -vdWDF energy : 6.6778545741E-02 (Ha) -RMS force : 5.8908453551E-02 (Ha/Bohr) -Maximum force : 6.2488416987E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) -Pressure : 8.7077006867E+00 (GPa) -Maximum stress : 1.4636417890E+01 (GPa) -Time for stress calculation : 0.084 (sec) +Free energy per atom : -4.1968537284E+00 (Ha/atom) +Total free energy : -1.6787414914E+01 (Ha) +Band structure energy : -1.8032401665E-01 (Ha) +Exchange correlation energy : -6.3022574666E+00 (Ha) +Self and correction energy : -2.8754158905E+01 (Ha) +-Entropy*kb*T : -2.6570693040E-10 (Ha) +Fermi level : 1.9491736835E-01 (Ha) +vdWDF energy : 6.6778535000E-02 (Ha) +RMS force : 5.8908210865E-02 (Ha/Bohr) +Maximum force : 6.2491190984E-02 (Ha/Bohr) +Time for force calculation : 0.028 (sec) +Pressure : 8.7078607801E+00 (GPa) +Maximum stress : 1.4636275267E+01 (GPa) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.497 sec +Total walltime : 1.688 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic index 391ccafe..89f752e5 100644 --- a/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic +++ b/tests/Si4_kpt_vdWDF1/standard/Si4_kpt_vdWDF1.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.678741489800331E+01 +Total free energy (Ha): -1.678741491379554E+01 Atomic forces (Ha/Bohr): - -2.8965796384E-02 -3.5242927638E-02 -4.2320899984E-02 - 2.9394443482E-02 3.4999808121E-02 4.2611998093E-02 - -2.5243971276E-02 -3.0534437237E-02 -3.8996691476E-02 - 2.4815324178E-02 3.0777556755E-02 3.8705593367E-02 + -2.8959989323E-02 -3.5247788655E-02 -4.2316237579E-02 + 2.9398667990E-02 3.4994735789E-02 4.2617317349E-02 + -2.5248303272E-02 -3.0528839228E-02 -3.9002122824E-02 + 2.4809624605E-02 3.0781892093E-02 3.8701043054E-02 Stress (GPa): - -9.8673628589E+00 -3.2455519085E+00 -7.2848662321E+00 - -3.2455519085E+00 -8.0244548670E+00 -1.4636417890E+01 - -7.2848662321E+00 -1.4636417890E+01 -8.2312843342E+00 + -9.8674808386E+00 -3.2456259295E+00 -7.2846673365E+00 + -3.2456259295E+00 -8.0246528073E+00 -1.4636275267E+01 + -7.2846673365E+00 -1.4636275267E+01 -8.2314486944E+00 diff --git a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.inpt b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.inpt index 3d03a1e0..5a93803a 100644 --- a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.inpt +++ b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.inpt @@ -12,7 +12,7 @@ EXCHANGE_CORRELATION: vdWDF2 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 NSTATES: 15 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout index f6dc62dd..8d2f009a 100644 --- a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout +++ b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 11:43:37 2023 * +* Start time: Tue Sep 5 13:39:10 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 2.52E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,49 +83,52 @@ Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 7.77 7.77 7.77 (x, y, z dir) +Pseudocharge radii of atom type 1 : 8.09 8.09 8.09 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 308.93 MB -Estimated memory per processor : 3.22 MB +Estimated total memory usage : 364.43 MB +Estimated memory per processor : 3.80 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1693588736E+00 1.040E-01 1.246 -2 -4.1994586787E+00 7.290E-02 0.419 -3 -4.2042899314E+00 4.701E-02 0.438 -4 -4.2055969719E+00 1.686E-02 0.421 -5 -4.2058228552E+00 6.075E-03 0.421 -6 -4.2058509589E+00 2.240E-03 0.401 -7 -4.2058553339E+00 9.689E-04 0.400 -8 -4.2058558728E+00 6.296E-04 0.402 -9 -4.2058560736E+00 1.840E-04 0.392 -10 -4.2058560744E+00 8.619E-05 0.385 -11 -4.2058560753E+00 2.273E-05 0.381 -12 -4.2058560719E+00 2.050E-05 0.367 -13 -4.2058560774E+00 9.546E-06 0.370 -Total number of SCF: 13 +1 -4.1693589610E+00 8.958E-02 1.603 +2 -4.1994586825E+00 6.200E-02 0.534 +3 -4.2042898558E+00 4.002E-02 0.550 +4 -4.2055969583E+00 1.438E-02 0.540 +5 -4.2058229128E+00 5.188E-03 0.522 +6 -4.2058510013E+00 1.913E-03 0.530 +7 -4.2058553598E+00 8.265E-04 0.517 +8 -4.2058558675E+00 5.368E-04 0.528 +9 -4.2058560543E+00 1.567E-04 0.503 +10 -4.2058560723E+00 7.335E-05 0.492 +11 -4.2058560755E+00 1.951E-05 0.481 +12 -4.2058560755E+00 1.722E-05 0.487 +13 -4.2058560712E+00 7.840E-06 0.479 +14 -4.2058560751E+00 2.340E-06 0.462 +15 -4.2058560769E+00 1.318E-06 0.446 +16 -4.2058560776E+00 7.695E-07 0.428 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.2058560774E+00 (Ha/atom) +Free energy per atom : -4.2058560776E+00 (Ha/atom) Total free energy : -1.6823424310E+01 (Ha) -Band structure energy : -1.5003444181E-01 (Ha) -Exchange correlation energy : -6.3521268737E+00 (Ha) +Band structure energy : -1.5003640445E-01 (Ha) +Exchange correlation energy : -6.3521273289E+00 (Ha) Self and correction energy : -2.8753972441E+01 (Ha) --Entropy*kb*T : -1.9613484240E-09 (Ha) -Fermi level : 1.6607818552E-01 (Ha) -vdWDF energy : 6.6107032865E-02 (Ha) -RMS force : 5.8704382200E-02 (Ha/Bohr) -Maximum force : 6.2291733698E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 9.9841812088E+00 (GPa) -Maximum stress : 1.3723621149E+01 (GPa) -Time for stress calculation : 0.143 (sec) +-Entropy*kb*T : -2.3409923831E-11 (Ha) +Fermi level : 1.7074005153E-01 (Ha) +vdWDF energy : 6.6107065062E-02 (Ha) +RMS force : 5.8703976935E-02 (Ha/Bohr) +Maximum force : 6.2287337957E-02 (Ha/Bohr) +Time for force calculation : 0.052 (sec) +Pressure : 9.9845082527E+00 (GPa) +Maximum stress : 1.3723598437E+01 (GPa) +Time for stress calculation : 0.118 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.756 sec +Total walltime : 9.938 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic index 04da28ad..d6beff04 100644 --- a/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic +++ b/tests/Si4_kpt_vdWDF2/high_accuracy/Si4_kpt_vdWDF2.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.682342430961576E+01 +Total free energy (Ha): -1.682342431025898E+01 Atomic forces (Ha/Bohr): - -2.7583014692E-02 -3.5313512879E-02 -4.2896183804E-02 - 2.8035071447E-02 3.5057354457E-02 4.3188849887E-02 - -2.3804642528E-02 -3.0557380663E-02 -3.9574848517E-02 - 2.3352585774E-02 3.0813539085E-02 3.9282182434E-02 + -2.7588878750E-02 -3.5307563200E-02 -4.2901334925E-02 + 2.8028218159E-02 3.5062056207E-02 4.3183141053E-02 + -2.3797927279E-02 -3.0562492727E-02 -3.9569852894E-02 + 2.3358587871E-02 3.0807999720E-02 3.9288046767E-02 Stress (GPa): - -1.1284646880E+01 -3.4971037355E+00 -6.9795390298E+00 - -3.4971037355E+00 -9.3006924682E+00 -1.3723621149E+01 - -6.9795390298E+00 -1.3723621149E+01 -9.3672042781E+00 + -1.1284943734E+01 -3.4970200696E+00 -6.9793786603E+00 + -3.4970200696E+00 -9.3010568256E+00 -1.3723598437E+01 + -6.9793786603E+00 -1.3723598437E+01 -9.3675241980E+00 diff --git a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.inpt b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.inpt index 8c297426..15de4430 100644 --- a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.inpt +++ b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.inpt @@ -12,7 +12,7 @@ EXCHANGE_CORRELATION: vdWDF2 ELEC_TEMP_TYPE: fermi-dirac ELEC_TEMP: 315.775131 NSTATES: 15 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 PRINT_FORCES: 1 PRINT_ATOMS: 0 diff --git a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout index 20609304..de4d4ea9 100644 --- a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout +++ b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Mar 26, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Mar 24 10:58:22 2023 * +* Start time: Tue Sep 5 11:54:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: potential MIXING_PRECOND: kerker TOL_PRECOND: 1.21E-04 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -82,46 +83,48 @@ Total number of electrons : 16 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 8.34 8.34 8.34 (x, y, z dir) +Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) Number of atoms of type 1 : 4 -Estimated total memory usage : 29.39 MB -Estimated memory per processor : 627.05 kB +Estimated total memory usage : 34.75 MB +Estimated memory per processor : 741.43 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1993134495E+00 8.467E-02 0.261 -2 -4.2040161261E+00 6.245E-02 0.089 -3 -4.2054964501E+00 2.603E-02 0.094 -4 -4.2058397322E+00 6.746E-03 0.088 -5 -4.2058606274E+00 1.477E-03 0.089 -6 -4.2058613111E+00 8.514E-04 0.084 -7 -4.2058615487E+00 1.790E-04 0.083 -8 -4.2058615613E+00 7.381E-05 0.082 -9 -4.2058615324E+00 3.433E-05 0.078 -10 -4.2058615445E+00 9.002E-06 0.077 -Total number of SCF: 10 +1 -4.1993134270E+00 7.324E-02 0.306 +2 -4.2040161285E+00 5.311E-02 0.094 +3 -4.2054964619E+00 2.217E-02 0.096 +4 -4.2058397314E+00 5.770E-03 0.090 +5 -4.2058606503E+00 1.273E-03 0.088 +6 -4.2058613449E+00 7.262E-04 0.085 +7 -4.2058615428E+00 1.529E-04 0.087 +8 -4.2058615546E+00 6.263E-05 0.084 +9 -4.2058615580E+00 2.934E-05 0.084 +10 -4.2058615583E+00 6.314E-06 0.083 +11 -4.2058615520E+00 3.521E-06 0.079 +12 -4.2058615567E+00 9.928E-07 0.078 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.2058615445E+00 (Ha/atom) -Total free energy : -1.6823446178E+01 (Ha) -Band structure energy : -1.5002468712E-01 (Ha) -Exchange correlation energy : -6.3521181998E+00 (Ha) -Self and correction energy : -2.8754158906E+01 (Ha) --Entropy*kb*T : -1.6355463247E-09 (Ha) -Fermi level : 1.6627259811E-01 (Ha) -vdWDF energy : 6.6107049515E-02 (Ha) -RMS force : 5.8693770687E-02 (Ha/Bohr) -Maximum force : 6.2268544089E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) -Pressure : 1.0000795720E+01 (GPa) -Maximum stress : 1.3738365346E+01 (GPa) -Time for stress calculation : 0.084 (sec) +Free energy per atom : -4.2058615567E+00 (Ha/atom) +Total free energy : -1.6823446227E+01 (Ha) +Band structure energy : -1.5002635875E-01 (Ha) +Exchange correlation energy : -6.3521203226E+00 (Ha) +Self and correction energy : -2.8754158905E+01 (Ha) +-Entropy*kb*T : -2.6570690485E-10 (Ha) +Fermi level : 1.9796312771E-01 (Ha) +vdWDF energy : 6.6107193040E-02 (Ha) +RMS force : 5.8693588127E-02 (Ha/Bohr) +Maximum force : 6.2271839239E-02 (Ha/Bohr) +Time for force calculation : 0.027 (sec) +Pressure : 1.0001428929E+01 (GPa) +Maximum stress : 1.3738151206E+01 (GPa) +Time for stress calculation : 0.067 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.311 sec +Total walltime : 1.588 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic index 604181c6..e235d5d3 100644 --- a/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic +++ b/tests/Si4_kpt_vdWDF2/standard/Si4_kpt_vdWDF2.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -1.682344617803481E+01 +Total free energy (Ha): -1.682344622692848E+01 Atomic forces (Ha/Bohr): - -2.7577011185E-02 -3.5289022614E-02 -4.2901456654E-02 - 2.8007536648E-02 3.5054011280E-02 4.3175985999E-02 - -2.3785002974E-02 -3.0562086730E-02 -3.9571350037E-02 - 2.3354477511E-02 3.0797098064E-02 3.9296820692E-02 + -2.7570223092E-02 -3.5294910639E-02 -4.2895309992E-02 + 2.8013646321E-02 3.5048777695E-02 4.3181023195E-02 + -2.3791488024E-02 -3.0555644860E-02 -3.9577470562E-02 + 2.3348064796E-02 3.0801777804E-02 3.9291757358E-02 Stress (GPa): - -1.1299769191E+01 -3.5142658530E+00 -6.9926432472E+00 - -3.5142658530E+00 -9.3180336913E+00 -1.3738365346E+01 - -6.9926432472E+00 -1.3738365346E+01 -9.3845842775E+00 + -1.1300492366E+01 -3.5141995798E+00 -6.9923208714E+00 + -3.5141995798E+00 -9.3186760184E+00 -1.3738151206E+01 + -6.9923208714E+00 -1.3738151206E+01 -9.3851184042E+00 diff --git a/tests/Si8/high_accuracy/Si8.refout b/tests/Si8/high_accuracy/Si8.refout index 710b23d2..3b816d09 100644 --- a/tests/Si8/high_accuracy/Si8.refout +++ b/tests/Si8/high_accuracy/Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:04:27 2023 * +* Start time: Tue Sep 5 13:41:12 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -2.982191388171917 9.754308510822955 0.000000000000000 1.771211412202686 -1.127025079274986 9.981614328552677 Volume: 9.9311020509E+02 (Bohr^3) +Density: 2.2624276626E-01 (amu/Bohr^3), 2.5352477201E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -77,56 +79,57 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 6.70 6.70 6.70 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 1.36 GB -Estimated memory per processor : 14.51 MB +Estimated total memory usage : 1.60 GB +Estimated memory per processor : 17.07 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0252467204E+00 1.048E-01 6.037 -2 -4.1327729826E+00 7.925E-02 1.879 -3 -4.1519510893E+00 4.861E-02 1.852 -4 -4.1556690810E+00 3.423E-02 1.764 -5 -4.1570517196E+00 2.504E-02 1.833 -6 -4.1578306917E+00 1.906E-02 1.774 -7 -4.1584131639E+00 9.944E-03 1.791 -8 -4.1585761335E+00 1.002E-02 1.759 -9 -4.1585129800E+00 1.646E-02 1.735 -10 -4.1586976414E+00 4.415E-03 1.761 -11 -4.1586661583E+00 8.556E-03 1.724 -12 -4.1587065299E+00 2.682E-03 1.698 -13 -4.1587104237E+00 9.594E-04 1.673 -14 -4.1587110201E+00 2.825E-04 1.627 -15 -4.1587110622E+00 1.818E-04 1.567 -16 -4.1587110765E+00 8.628E-05 1.524 -17 -4.1587110813E+00 2.241E-05 1.521 -18 -4.1587110892E+00 1.152E-05 1.477 -19 -4.1587110876E+00 5.318E-06 1.454 -20 -4.1587110851E+00 2.641E-06 1.395 -21 -4.1587110881E+00 9.252E-07 1.348 +1 -4.0252467204E+00 8.848E-02 4.246 +2 -4.1327729826E+00 6.667E-02 1.460 +3 -4.1519510893E+00 4.095E-02 1.421 +4 -4.1556690810E+00 2.878E-02 1.374 +5 -4.1570517196E+00 2.105E-02 1.352 +6 -4.1578306918E+00 1.602E-02 1.355 +7 -4.1584131639E+00 8.367E-03 1.415 +8 -4.1585761335E+00 8.427E-03 1.363 +9 -4.1585129800E+00 1.384E-02 1.312 +10 -4.1586976414E+00 3.713E-03 1.364 +11 -4.1586661583E+00 7.194E-03 1.313 +12 -4.1587065299E+00 2.255E-03 1.299 +13 -4.1587104237E+00 8.069E-04 1.280 +14 -4.1587110201E+00 2.376E-04 1.245 +15 -4.1587110622E+00 1.529E-04 1.274 +16 -4.1587110765E+00 7.257E-05 1.210 +17 -4.1587110813E+00 1.887E-05 1.170 +18 -4.1587110892E+00 9.695E-06 1.118 +19 -4.1587110876E+00 4.472E-06 1.079 +20 -4.1587110851E+00 2.222E-06 1.072 +21 -4.1587110881E+00 7.782E-07 0.981 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1587110881E+00 (Ha/atom) Total free energy : -3.3269688705E+01 (Ha) -Band structure energy : -4.3195022541E-01 (Ha) +Band structure energy : -4.3195022539E-01 (Ha) Exchange correlation energy : -1.2401890724E+01 (Ha) Self and correction energy : -5.7507799585E+01 (Ha) --Entropy*kb*T : -5.3232659763E-05 (Ha) -Fermi level : 1.7420917278E-01 (Ha) +-Entropy*kb*T : -5.3232659749E-05 (Ha) +Fermi level : 1.7420917280E-01 (Ha) RMS force : 1.4395244026E-01 (Ha/Bohr) -Maximum force : 1.4395271490E-01 (Ha/Bohr) -Time for force calculation : 0.114 (sec) -Pressure : 2.0449305831E+01 (GPa) -Maximum stress : 2.5699223841E+01 (GPa) -Time for stress calculation : 0.248 (sec) +Maximum force : 1.4395271491E-01 (Ha/Bohr) +Time for force calculation : 0.098 (sec) +Pressure : 2.0449305833E+01 (GPa) +Maximum stress : 2.5699223842E+01 (GPa) +Time for stress calculation : 0.193 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 41.692 sec +Total walltime : 31.526 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8/high_accuracy/Si8.refstatic b/tests/Si8/high_accuracy/Si8.refstatic index 718680db..d3e9d933 100644 --- a/tests/Si8/high_accuracy/Si8.refstatic +++ b/tests/Si8/high_accuracy/Si8.refstatic @@ -1,14 +1,14 @@ -Total free energy (Ha): -3.326968870489290E+01 +Total free energy (Ha): -3.326968870491346E+01 Atomic forces (Ha/Bohr): - -5.8832218963E-02 5.2414967367E-02 -1.2047331673E-01 - -5.8831802300E-02 5.2415103905E-02 -1.2047331358E-01 - -5.8832342713E-02 5.2414798015E-02 -1.2047280928E-01 - -5.8831886531E-02 5.2415079332E-02 -1.2047287347E-01 - 5.8832054128E-02 -5.2415065015E-02 1.2047336585E-01 - 5.8832128256E-02 -5.2415080167E-02 1.2047333391E-01 - 5.8831874343E-02 -5.2414903459E-02 1.2047288127E-01 - 5.8832193779E-02 -5.2414899979E-02 1.2047273204E-01 + -5.8832218957E-02 5.2414967369E-02 -1.2047331673E-01 + -5.8831802305E-02 5.2415103902E-02 -1.2047331358E-01 + -5.8832342698E-02 5.2414798018E-02 -1.2047280928E-01 + -5.8831886540E-02 5.2415079323E-02 -1.2047287348E-01 + 5.8832054137E-02 -5.2415065010E-02 1.2047336585E-01 + 5.8832128251E-02 -5.2415080174E-02 1.2047333391E-01 + 5.8831874342E-02 -5.2414903454E-02 1.2047288126E-01 + 5.8832193769E-02 -5.2414899974E-02 1.2047273204E-01 Stress (GPa): - -1.8566673067E+01 -9.9162709419E+00 -3.9959779601E+00 - -9.9162709419E+00 -2.5699223841E+01 7.3602635143E+00 - -3.9959779601E+00 7.3602635143E+00 -1.7082020585E+01 + -1.8566673069E+01 -9.9162709412E+00 -3.9959779600E+00 + -9.9162709412E+00 -2.5699223842E+01 7.3602635142E+00 + -3.9959779600E+00 7.3602635142E+00 -1.7082020588E+01 diff --git a/tests/Si8/standard/Si8.refout b/tests/Si8/standard/Si8.refout index a41720aa..a2b352e5 100644 --- a/tests/Si8/standard/Si8.refout +++ b/tests/Si8/standard/Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:05 2023 * +* Start time: Tue Sep 5 11:54:39 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): -2.982191388171917 9.754308510822955 0.000000000000000 1.771211412202686 -1.127025079274986 9.981614328552677 Volume: 9.9311020509E+02 (Bohr^3) +Density: 2.2624276626E-01 (amu/Bohr^3), 2.5352477201E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -77,28 +79,29 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 7.75 7.75 7.75 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 24.80 MB -Estimated memory per processor : 528.97 kB +Estimated total memory usage : 29.42 MB +Estimated memory per processor : 627.70 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1574988848E+00 2.444E-02 0.186 -2 -4.1584100200E+00 1.921E-02 0.050 -3 -4.1586355657E+00 1.021E-02 0.048 -4 -4.1587214927E+00 5.008E-03 0.046 -5 -4.1587352114E+00 2.287E-03 0.050 -6 -4.1587372885E+00 1.221E-03 0.046 -7 -4.1587379016E+00 4.456E-04 0.044 -8 -4.1587379656E+00 2.242E-04 0.044 -9 -4.1587379846E+00 6.851E-05 0.043 -10 -4.1587379939E+00 2.349E-05 0.041 -11 -4.1587379935E+00 1.190E-05 0.040 -12 -4.1587379976E+00 4.115E-06 0.038 -13 -4.1587379979E+00 2.173E-06 0.039 -14 -4.1587379892E+00 6.519E-07 0.037 +1 -4.1574988848E+00 2.176E-02 0.160 +2 -4.1584100200E+00 1.617E-02 0.043 +3 -4.1586355657E+00 8.588E-03 0.050 +4 -4.1587214927E+00 4.233E-03 0.043 +5 -4.1587352114E+00 1.925E-03 0.043 +6 -4.1587372885E+00 1.027E-03 0.042 +7 -4.1587379016E+00 3.746E-04 0.042 +8 -4.1587379656E+00 1.887E-04 0.042 +9 -4.1587379846E+00 5.794E-05 0.038 +10 -4.1587379939E+00 1.978E-05 0.037 +11 -4.1587379935E+00 1.001E-05 0.036 +12 -4.1587379976E+00 3.465E-06 0.036 +13 -4.1587379979E+00 1.827E-06 0.037 +14 -4.1587379892E+00 5.493E-07 0.034 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -108,18 +111,18 @@ Total free energy : -3.3269903913E+01 (Ha) Band structure energy : -4.3199589243E-01 (Ha) Exchange correlation energy : -1.2401944296E+01 (Ha) Self and correction energy : -5.7507604632E+01 (Ha) --Entropy*kb*T : -5.3395418516E-05 (Ha) -Fermi level : 1.7420147348E-01 (Ha) +-Entropy*kb*T : -5.3395418515E-05 (Ha) +Fermi level : 1.7420147349E-01 (Ha) RMS force : 1.4392466681E-01 (Ha/Bohr) Maximum force : 1.4396654976E-01 (Ha/Bohr) -Time for force calculation : 0.031 (sec) -Pressure : 2.0424987127E+01 (GPa) +Time for force calculation : 0.027 (sec) +Pressure : 2.0424987128E+01 (GPa) Maximum stress : 2.5672675761E+01 (GPa) -Time for stress calculation : 0.090 (sec) +Time for stress calculation : 0.066 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.637 sec +Total walltime : 0.867 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8/standard/Si8.refstatic b/tests/Si8/standard/Si8.refstatic index 6efa7144..6ab4f635 100644 --- a/tests/Si8/standard/Si8.refstatic +++ b/tests/Si8/standard/Si8.refstatic @@ -1,14 +1,14 @@ -Total free energy (Ha): -3.326990391341814E+01 +Total free energy (Ha): -3.326990391341999E+01 Atomic forces (Ha/Bohr): -5.8821426822E-02 5.2400900901E-02 -1.2050125635E-01 -5.8791642131E-02 5.2377300943E-02 -1.2041507021E-01 -5.8807187828E-02 5.2422792346E-02 -1.2045485441E-01 - -5.8834909693E-02 5.2387972636E-02 -1.2045495115E-01 + -5.8834909692E-02 5.2387972636E-02 -1.2045495115E-01 5.8828354347E-02 -5.2379034010E-02 1.2047042428E-01 5.8801858152E-02 -5.2410353008E-02 1.2047372392E-01 - 5.8810689216E-02 -5.2396926478E-02 1.2044422480E-01 - 5.8814264759E-02 -5.2402653330E-02 1.2043775912E-01 + 5.8810689215E-02 -5.2396926478E-02 1.2044422480E-01 + 5.8814264759E-02 -5.2402653329E-02 1.2043775912E-01 Stress (GPa): -1.8552224206E+01 -9.8997208759E+00 -4.0030815593E+00 -9.8997208759E+00 -2.5672675761E+01 7.3637953737E+00 - -4.0030815593E+00 7.3637953737E+00 -1.7050061415E+01 + -4.0030815593E+00 7.3637953737E+00 -1.7050061416E+01 diff --git a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt index 50c21845..12e9068a 100644 --- a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt +++ b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.335951903299141E+01 +:E(Ha): -3.335951903299119E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014847451134045 -0.015281200596183 -0.014394069963149 + -0.014847451133823 -0.015281200593815 -0.014394069961394 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2297956717E+01 -2.1692293482E+00 -2.5040557191E+00 - -2.1692293482E+00 -1.2602729761E+01 -1.7421325759E+00 - -2.5040557191E+00 -1.7421325759E+00 -1.2475759865E+01 + -1.2297956717E+01 -2.1692293478E+00 -2.5040557188E+00 + -2.1692293478E+00 -1.2602729761E+01 -1.7421325760E+00 + -2.5040557188E+00 -1.7421325760E+00 -1.2475759865E+01 :RELAXSTEP: 2 -:E(Ha): -3.335964618610603E+01 +:E(Ha): -3.335964618611014E+01 :R(Bohr): - 0.097112835486605 0.207028490635527 0.167200997826110 + 0.097112835486366 0.207028490635697 0.167200997826177 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014432039540833 -0.015004734428648 -0.014069347654627 + -0.014432039671817 -0.015004734572927 -0.014069347791612 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2312237435E+01 -2.1189326216E+00 -2.4539065061E+00 - -2.1189326216E+00 -1.2610220538E+01 -1.6880206003E+00 - -2.4539065061E+00 -1.6880206003E+00 -1.2486078842E+01 + -1.2312237432E+01 -2.1189326261E+00 -2.4539065124E+00 + -2.1189326261E+00 -1.2610220535E+01 -1.6880206043E+00 + -2.4539065124E+00 -1.6880206043E+00 -1.2486078839E+01 :RELAXSTEP: 3 -:E(Ha): -3.336170721127225E+01 +:E(Ha): -3.336170721188785E+01 :R(Bohr): - 0.035538116733692 0.143010352395811 0.107173714612294 + 0.035538090893841 0.143010325496449 0.107173689382476 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006193511758709 -0.009576099176748 -0.007778196358143 + -0.006193508576342 -0.009576097132505 -0.007778194006453 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2602670565E+01 -1.1587707315E+00 -1.4903708171E+00 - -1.1587707315E+00 -1.2758137270E+01 -6.4568553240E-01 - -1.4903708171E+00 -6.4568553240E-01 -1.2689418780E+01 + -1.2602670670E+01 -1.1587703766E+00 -1.4903704596E+00 + -1.1587703766E+00 -1.2758137322E+01 -6.4568514203E-01 + -1.4903704596E+00 -6.4568514203E-01 -1.2689418852E+01 :RELAXSTEP: 4 -:E(Ha): -3.336278469926070E+01 +:E(Ha): -3.336278469927830E+01 :R(Bohr): - 10.176774470042645 0.049947178459337 0.032150909335288 + 10.176774466755063 0.049947173991810 0.032150905027735 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001147848144961 -0.003166109276781 -0.001863314574217 + 0.001147848456421 -0.003166108991119 -0.001863314280662 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2854535922E+01 -2.8634023460E-01 -4.6394281569E-01 - -2.8634023460E-01 -1.2868675852E+01 1.9291204398E-01 - -4.6394281569E-01 1.9291204398E-01 -1.2858149552E+01 + -1.2854535928E+01 -2.8634019108E-01 -4.6394277128E-01 + -2.8634019108E-01 -1.2868675853E+01 1.9291208210E-01 + -4.6394277128E-01 1.9291208210E-01 -1.2858149554E+01 :RELAXSTEP: 5 -:E(Ha): -3.336288619477373E+01 +:E(Ha): -3.336288619477639E+01 :R(Bohr): - 10.177109939890236 0.014335635593497 0.008282182637790 + 10.177109940040120 0.014335632093377 0.008282179818988 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001529759736706 -0.000928238688391 -0.000480337824404 + 0.001529759747411 -0.000928238463782 -0.000480337651853 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2885637711E+01 -7.2875232213E-02 -1.3290932125E-01 - -7.2875232213E-02 -1.2883365890E+01 2.1550577306E-01 - -1.3290932125E-01 2.1550577306E-01 -1.2882383338E+01 + -1.2885637713E+01 -7.2875206927E-02 -1.3290928917E-01 + -7.2875206927E-02 -1.2883365891E+01 2.1550577282E-01 + -1.3290928917E-01 2.1550577282E-01 -1.2882383339E+01 :RELAXSTEP: 6 -:E(Ha): -3.336290827970594E+01 +:E(Ha): -3.336290827970681E+01 :R(Bohr): - 10.189321721378795 10.198515766505695 10.197945599954979 + 10.189321722420498 10.198515765837625 10.197945599483351 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000729075853300 0.000095944611690 0.000136302099760 + 0.000729075781961 0.000095944655779 0.000136302128963 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2889074041E+01 1.9216486189E-02 1.3699550508E-02 - 1.9216486189E-02 -1.2888274762E+01 1.0135472551E-01 - 1.3699550508E-02 1.0135472551E-01 -1.2888289490E+01 + -1.2889074041E+01 1.9216490577E-02 1.3699556807E-02 + 1.9216490577E-02 -1.2888274762E+01 1.0135471559E-01 + 1.3699556807E-02 1.0135471559E-01 -1.2888289490E+01 :RELAXSTEP: 7 -:E(Ha): -3.336291173237340E+01 +:E(Ha): -3.336291173237355E+01 :R(Bohr): - 10.196600217618149 10.198185458076528 10.198252886453004 + 10.196600218450444 10.198185458079694 10.198252886557263 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000231752165019 0.000122456986146 0.000117995987159 + 0.000231752110890 0.000122456985926 0.000117995979645 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2889291286E+01 1.6483694342E-02 1.7115388987E-02 - 1.6483694342E-02 -1.2889234502E+01 3.2231909925E-02 - 1.7115388987E-02 3.2231909925E-02 -1.2889231926E+01 + -1.2889291286E+01 1.6483693358E-02 1.7115389029E-02 + 1.6483693358E-02 -1.2889234502E+01 3.2231902000E-02 + 1.7115389029E-02 3.2231902000E-02 -1.2889231926E+01 diff --git a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout index 62efba27..f795e93c 100644 --- a/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout +++ b/tests/Si8_atom_geopt/high_accuracy/Si8_atom_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:51:48 2023 * +* Start time: Tue Sep 5 13:30:43 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.199999999999999 0.000000000000000 0.000000000000000 0.000000000000000 10.199999999999999 Volume: 1.0612080000E+03 (Bohr^3) +Density: 2.1172475142E-01 (amu/Bohr^3), 2.3725606886E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,262 +98,263 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 6.60 6.60 6.60 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 1.55 GB -Estimated memory per processor : 16.53 MB +Estimated total memory usage : 1.83 GB +Estimated memory per processor : 19.49 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0817720740E+00 2.087E-01 2.776 -2 -4.1576550173E+00 1.932E-01 0.935 -3 -4.1711042665E+00 1.746E-01 0.966 -4 -4.1711449537E+00 1.301E-01 0.970 -5 -4.1706540656E+00 7.258E-02 0.940 -6 -4.1700154557E+00 4.038E-02 0.942 -7 -4.1698326124E+00 1.553E-02 0.895 -8 -4.1698814853E+00 9.009E-03 0.935 -9 -4.1699308581E+00 5.292E-03 0.877 -10 -4.1699384135E+00 1.489E-03 0.930 -11 -4.1699396885E+00 6.422E-04 0.860 -12 -4.1699398164E+00 2.893E-04 0.845 -13 -4.1699398585E+00 1.568E-04 0.841 -14 -4.1699398709E+00 7.370E-05 0.853 -15 -4.1699398779E+00 3.744E-05 0.830 -16 -4.1699398812E+00 2.283E-05 0.824 -17 -4.1699398796E+00 8.100E-06 0.780 -18 -4.1699398775E+00 5.435E-06 0.796 -19 -4.1699398782E+00 2.766E-06 0.759 -20 -4.1699398744E+00 1.981E-06 0.833 -21 -4.1699398791E+00 6.446E-07 0.720 +1 -4.0817720740E+00 2.087E-01 2.275 +2 -4.1576550173E+00 1.932E-01 0.763 +3 -4.1711042665E+00 1.746E-01 0.758 +4 -4.1711449537E+00 1.301E-01 0.769 +5 -4.1706540656E+00 7.258E-02 0.765 +6 -4.1700154557E+00 4.038E-02 0.762 +7 -4.1698326124E+00 1.553E-02 0.713 +8 -4.1698814853E+00 9.009E-03 0.721 +9 -4.1699308581E+00 5.292E-03 0.820 +10 -4.1699384135E+00 1.489E-03 0.687 +11 -4.1699396885E+00 6.422E-04 0.729 +12 -4.1699398164E+00 2.893E-04 0.688 +13 -4.1699398585E+00 1.568E-04 0.685 +14 -4.1699398709E+00 7.370E-05 0.649 +15 -4.1699398779E+00 3.744E-05 0.675 +16 -4.1699398812E+00 2.283E-05 0.675 +17 -4.1699398796E+00 8.100E-06 0.635 +18 -4.1699398775E+00 5.435E-06 0.623 +19 -4.1699398782E+00 2.766E-06 0.595 +20 -4.1699398744E+00 1.981E-06 0.646 +21 -4.1699398791E+00 6.446E-07 0.599 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1699398791E+00 (Ha/atom) Total free energy : -3.3359519033E+01 (Ha) -Band structure energy : -5.0811421838E-02 (Ha) +Band structure energy : -5.0811421846E-02 (Ha) Exchange correlation energy : -1.2436196950E+01 (Ha) Self and correction energy : -5.7507933520E+01 (Ha) --Entropy*kb*T : -7.0546931848E-03 (Ha) +-Entropy*kb*T : -7.0546931847E-03 (Ha) Fermi level : 1.8598570673E-01 (Ha) -RMS force : 3.2141074455E-03 (Ha/Bohr) -Maximum force : 2.5712859564E-02 (Ha/Bohr) -Time for force calculation : 0.094 (sec) +RMS force : 3.2141074451E-03 (Ha/Bohr) +Maximum force : 2.5712859561E-02 (Ha/Bohr) +Time for force calculation : 0.078 (sec) Pressure : 1.2458815448E+01 (GPa) Maximum stress : 1.2602729761E+01 (GPa) -Time for stress calculation : 0.144 (sec) -Relax step time : 20.915 (sec) +Time for stress calculation : 0.130 (sec) +Relax step time : 16.793 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699581721E+00 2.781E-03 0.974 -2 -4.1699565221E+00 1.487E-03 0.894 -3 -4.1699557968E+00 4.882E-04 0.856 -4 -4.1699557669E+00 1.943E-04 0.865 -5 -4.1699557704E+00 1.069E-04 0.841 -6 -4.1699557690E+00 3.089E-05 0.791 -7 -4.1699557662E+00 1.477E-05 0.817 -8 -4.1699557640E+00 8.709E-06 0.781 -9 -4.1699557626E+00 2.610E-06 0.812 -10 -4.1699557708E+00 1.297E-06 0.744 -11 -4.1699557733E+00 6.935E-07 0.759 +1 -4.1699581721E+00 2.781E-03 0.761 +2 -4.1699565221E+00 1.487E-03 0.773 +3 -4.1699557968E+00 4.882E-04 0.696 +4 -4.1699557669E+00 1.943E-04 0.748 +5 -4.1699557704E+00 1.069E-04 0.675 +6 -4.1699557690E+00 3.089E-05 0.663 +7 -4.1699557662E+00 1.477E-05 0.622 +8 -4.1699557640E+00 8.709E-06 0.634 +9 -4.1699557626E+00 2.610E-06 0.631 +10 -4.1699557708E+00 1.297E-06 0.602 +11 -4.1699557733E+00 6.935E-07 0.594 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1699557733E+00 (Ha/atom) Total free energy : -3.3359646186E+01 (Ha) -Band structure energy : -4.9463019965E-02 (Ha) +Band structure energy : -4.9463019886E-02 (Ha) Exchange correlation energy : -1.2436807937E+01 (Ha) Self and correction energy : -5.7507933618E+01 (Ha) --Entropy*kb*T : -6.9928125870E-03 (Ha) +-Entropy*kb*T : -6.9928125890E-03 (Ha) Fermi level : 1.8603302127E-01 (Ha) -RMS force : 3.1408905087E-03 (Ha/Bohr) -Maximum force : 2.5127124070E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.2469512272E+01 (GPa) -Maximum stress : 1.2610220538E+01 (GPa) -Time for stress calculation : 0.156 (sec) -Relax step time : 9.641 (sec) +RMS force : 3.1408905385E-03 (Ha/Bohr) +Maximum force : 2.5127124308E-02 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.2469512268E+01 (GPa) +Maximum stress : 1.2610220535E+01 (GPa) +Time for stress calculation : 0.124 (sec) +Relax step time : 7.817 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1712092171E+00 5.286E-02 0.988 -2 -4.1705695798E+00 3.124E-02 0.917 -3 -4.1702191635E+00 9.893E-03 0.893 -4 -4.1702135045E+00 5.101E-03 0.921 -5 -4.1702118239E+00 2.439E-03 0.878 -6 -4.1702130907E+00 7.238E-04 0.883 -7 -4.1702132903E+00 3.986E-04 0.865 -8 -4.1702133944E+00 1.483E-04 0.884 -9 -4.1702134001E+00 6.828E-05 0.852 -10 -4.1702133956E+00 3.893E-05 0.895 -11 -4.1702133975E+00 1.486E-05 0.788 -12 -4.1702133995E+00 1.030E-05 0.790 -13 -4.1702133996E+00 5.139E-06 0.800 -14 -4.1702134011E+00 2.940E-06 0.778 -15 -4.1702134014E+00 9.164E-07 0.760 +1 -4.1712092180E+00 5.286E-02 0.791 +2 -4.1705695802E+00 3.124E-02 0.749 +3 -4.1702191635E+00 9.893E-03 0.737 +4 -4.1702135045E+00 5.101E-03 0.745 +5 -4.1702118239E+00 2.439E-03 0.795 +6 -4.1702130908E+00 7.238E-04 0.675 +7 -4.1702132904E+00 3.986E-04 0.712 +8 -4.1702133945E+00 1.483E-04 0.684 +9 -4.1702134002E+00 6.828E-05 0.685 +10 -4.1702133957E+00 3.893E-05 0.656 +11 -4.1702133976E+00 1.486E-05 0.655 +12 -4.1702133996E+00 1.030E-05 0.645 +13 -4.1702133997E+00 5.139E-06 0.620 +14 -4.1702134011E+00 2.940E-06 0.605 +15 -4.1702134015E+00 9.164E-07 0.608 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1702134014E+00 (Ha/atom) -Total free energy : -3.3361707211E+01 (Ha) -Band structure energy : -2.5145838841E-02 (Ha) -Exchange correlation energy : -1.2448165170E+01 (Ha) +Free energy per atom : -4.1702134015E+00 (Ha/atom) +Total free energy : -3.3361707212E+01 (Ha) +Band structure energy : -2.5145830734E-02 (Ha) +Exchange correlation energy : -1.2448165174E+01 (Ha) Self and correction energy : -5.7507934941E+01 (Ha) --Entropy*kb*T : -5.7245234140E-03 (Ha) -Fermi level : 1.8686816015E-01 (Ha) -RMS force : 1.7255506455E-03 (Ha/Bohr) -Maximum force : 1.3804405164E-02 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 1.2683408872E+01 (GPa) -Maximum stress : 1.2758137270E+01 (GPa) -Time for stress calculation : 0.143 (sec) -Relax step time : 13.434 (sec) +-Entropy*kb*T : -5.7245229408E-03 (Ha) +Fermi level : 1.8686816041E-01 (Ha) +RMS force : 1.7255501241E-03 (Ha/Bohr) +Maximum force : 1.3804400993E-02 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.2683408948E+01 (GPa) +Maximum stress : 1.2758137322E+01 (GPa) +Time for stress calculation : 0.127 (sec) +Relax step time : 10.839 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703328217E+00 1.084E-01 0.945 -2 -4.1701235669E+00 7.788E-02 0.970 -3 -4.1702844330E+00 1.433E-02 0.884 -4 -4.1702974960E+00 8.872E-03 0.864 -5 -4.1703340427E+00 3.919E-03 0.880 -6 -4.1703415354E+00 1.839E-03 0.860 -7 -4.1703466623E+00 9.551E-04 0.836 -8 -4.1703479805E+00 2.118E-04 0.822 -9 -4.1703480763E+00 1.126E-04 0.845 -10 -4.1703480916E+00 4.493E-05 0.793 -11 -4.1703480914E+00 2.320E-05 0.810 -12 -4.1703480983E+00 1.092E-05 0.830 -13 -4.1703480887E+00 4.226E-06 0.737 -14 -4.1703480907E+00 2.411E-06 0.782 -15 -4.1703480906E+00 1.287E-06 0.711 -16 -4.1703480874E+00 7.071E-07 0.706 +1 -4.1703328286E+00 1.084E-01 0.739 +2 -4.1701235690E+00 7.788E-02 0.832 +3 -4.1702844332E+00 1.433E-02 0.745 +4 -4.1702974955E+00 8.872E-03 0.729 +5 -4.1703340427E+00 3.919E-03 0.681 +6 -4.1703415354E+00 1.839E-03 0.724 +7 -4.1703466623E+00 9.551E-04 0.695 +8 -4.1703479805E+00 2.118E-04 0.680 +9 -4.1703480763E+00 1.126E-04 0.665 +10 -4.1703480916E+00 4.493E-05 0.654 +11 -4.1703480914E+00 2.320E-05 0.622 +12 -4.1703480983E+00 1.092E-05 0.637 +13 -4.1703480887E+00 4.226E-06 0.582 +14 -4.1703480907E+00 2.410E-06 0.567 +15 -4.1703480906E+00 1.287E-06 0.566 +16 -4.1703480874E+00 7.071E-07 0.529 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703480874E+00 (Ha/atom) Total free energy : -3.3362784699E+01 (Ha) -Band structure energy : -8.3708954367E-03 (Ha) +Band structure energy : -8.3708950056E-03 (Ha) Exchange correlation energy : -1.2456446763E+01 (Ha) Self and correction energy : -5.7507935432E+01 (Ha) --Entropy*kb*T : -4.6535649198E-03 (Ha) -Fermi level : 1.8737119597E-01 (Ha) -RMS force : 4.8110784457E-04 (Ha/Bohr) -Maximum force : 3.8488627566E-03 (Ha/Bohr) -Time for force calculation : 0.078 (sec) -Pressure : 1.2860453775E+01 (GPa) -Maximum stress : 1.2868675852E+01 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 13.815 (sec) +-Entropy*kb*T : -4.6535648952E-03 (Ha) +Fermi level : 1.8737119598E-01 (Ha) +RMS force : 4.8110780904E-04 (Ha/Bohr) +Maximum force : 3.8488624724E-03 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 1.2860453778E+01 (GPa) +Maximum stress : 1.2868675853E+01 (GPa) +Time for stress calculation : 0.122 (sec) +Relax step time : 11.113 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703416100E+00 3.187E-03 0.925 -2 -4.1703522992E+00 2.275E-03 0.838 -3 -4.1703598126E+00 8.585E-04 1.045 -4 -4.1703607060E+00 4.077E-04 0.823 -5 -4.1703607545E+00 1.643E-04 0.804 -6 -4.1703607584E+00 9.151E-05 0.792 -7 -4.1703607672E+00 3.670E-05 0.884 -8 -4.1703607635E+00 8.979E-06 0.815 -9 -4.1703607722E+00 5.688E-06 0.793 -10 -4.1703607703E+00 1.711E-06 0.748 -11 -4.1703607709E+00 1.214E-06 0.745 -12 -4.1703607743E+00 4.007E-07 0.754 +1 -4.1703416100E+00 3.187E-03 0.722 +2 -4.1703522993E+00 2.275E-03 0.709 +3 -4.1703598126E+00 8.585E-04 0.740 +4 -4.1703607060E+00 4.077E-04 0.679 +5 -4.1703607545E+00 1.643E-04 0.697 +6 -4.1703607584E+00 9.151E-05 0.647 +7 -4.1703607672E+00 3.670E-05 0.655 +8 -4.1703607635E+00 8.979E-06 0.617 +9 -4.1703607722E+00 5.688E-06 0.629 +10 -4.1703607703E+00 1.711E-06 0.601 +11 -4.1703607709E+00 1.214E-06 0.585 +12 -4.1703607743E+00 4.007E-07 0.542 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703607743E+00 (Ha/atom) Total free energy : -3.3362886195E+01 (Ha) -Band structure energy : -6.3561781961E-03 (Ha) +Band structure energy : -6.3561781093E-03 (Ha) Exchange correlation energy : -1.2457471732E+01 (Ha) Self and correction energy : -5.7507935485E+01 (Ha) --Entropy*kb*T : -4.5136807167E-03 (Ha) +-Entropy*kb*T : -4.5136807100E-03 (Ha) Fermi level : 1.8742156844E-01 (Ha) -RMS force : 2.3158814265E-04 (Ha/Bohr) -Maximum force : 1.8527051412E-03 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 1.2883795646E+01 (GPa) -Maximum stress : 1.2885637711E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 10.468 (sec) +RMS force : 2.3158812410E-04 (Ha/Bohr) +Maximum force : 1.8527049928E-03 (Ha/Bohr) +Time for force calculation : 0.078 (sec) +Pressure : 1.2883795648E+01 (GPa) +Maximum stress : 1.2885637713E+01 (GPa) +Time for stress calculation : 0.123 (sec) +Relax step time : 8.259 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703587178E+00 7.864E-04 0.857 -2 -4.1703614690E+00 5.155E-04 0.841 -3 -4.1703627933E+00 3.202E-04 0.850 -4 -4.1703635104E+00 1.003E-04 0.845 -5 -4.1703635260E+00 5.637E-05 0.782 -6 -4.1703635271E+00 2.624E-05 0.797 -7 -4.1703635273E+00 8.573E-06 0.767 -8 -4.1703635337E+00 4.712E-06 0.774 -9 -4.1703635342E+00 1.305E-06 0.766 -10 -4.1703635350E+00 5.957E-07 0.741 +1 -4.1703587178E+00 7.864E-04 0.699 +2 -4.1703614690E+00 5.155E-04 0.663 +3 -4.1703627933E+00 3.202E-04 0.727 +4 -4.1703635104E+00 1.003E-04 0.667 +5 -4.1703635260E+00 5.637E-05 0.620 +6 -4.1703635271E+00 2.624E-05 0.846 +7 -4.1703635273E+00 8.573E-06 0.673 +8 -4.1703635337E+00 4.712E-06 0.651 +9 -4.1703635342E+00 1.305E-06 0.566 +10 -4.1703635350E+00 5.957E-07 0.582 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703635350E+00 (Ha/atom) Total free energy : -3.3362908280E+01 (Ha) -Band structure energy : -5.9424931241E-03 (Ha) +Band structure energy : -5.9424931123E-03 (Ha) Exchange correlation energy : -1.2457681627E+01 (Ha) Self and correction energy : -5.7507935507E+01 (Ha) --Entropy*kb*T : -4.4845678619E-03 (Ha) -Fermi level : 1.8743165614E-01 (Ha) -RMS force : 9.3485897230E-05 (Ha/Bohr) -Maximum force : 7.4788717784E-04 (Ha/Bohr) -Time for force calculation : 0.078 (sec) +-Entropy*kb*T : -4.4845678611E-03 (Ha) +Fermi level : 1.8743165615E-01 (Ha) +RMS force : 9.3485889909E-05 (Ha/Bohr) +Maximum force : 7.4788711927E-04 (Ha/Bohr) +Time for force calculation : 0.077 (sec) Pressure : 1.2888546098E+01 (GPa) Maximum stress : 1.2889074041E+01 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 8.508 (sec) +Time for stress calculation : 0.123 (sec) +Relax step time : 7.118 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703628181E+00 2.419E-04 0.826 -2 -4.1703634222E+00 1.565E-04 0.796 -3 -4.1703637573E+00 9.839E-05 0.830 -4 -4.1703639518E+00 2.483E-05 0.835 -5 -4.1703639618E+00 1.225E-05 0.797 -6 -4.1703639626E+00 5.390E-06 0.832 -7 -4.1703639637E+00 1.919E-06 0.758 -8 -4.1703639638E+00 1.176E-06 0.755 -9 -4.1703639665E+00 3.389E-07 0.681 +1 -4.1703628181E+00 2.419E-04 0.672 +2 -4.1703634222E+00 1.565E-04 0.604 +3 -4.1703637573E+00 9.839E-05 0.636 +4 -4.1703639518E+00 2.483E-05 0.655 +5 -4.1703639618E+00 1.225E-05 0.604 +6 -4.1703639626E+00 5.390E-06 0.640 +7 -4.1703639637E+00 1.919E-06 0.781 +8 -4.1703639638E+00 1.176E-06 0.603 +9 -4.1703639665E+00 3.389E-07 0.554 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703639665E+00 (Ha/atom) Total free energy : -3.3362911732E+01 (Ha) -Band structure energy : -5.8805936549E-03 (Ha) +Band structure energy : -5.8805936491E-03 (Ha) Exchange correlation energy : -1.2457712863E+01 (Ha) Self and correction energy : -5.7507935513E+01 (Ha) --Entropy*kb*T : -4.4801879969E-03 (Ha) +-Entropy*kb*T : -4.4801879966E-03 (Ha) Fermi level : 1.8743315076E-01 (Ha) -RMS force : 3.5931321737E-05 (Ha/Bohr) -Maximum force : 2.8745057389E-04 (Ha/Bohr) +RMS force : 3.5931315885E-05 (Ha/Bohr) +Maximum force : 2.8745052708E-04 (Ha/Bohr) Time for force calculation : 0.077 (sec) Pressure : 1.2889252572E+01 (GPa) Maximum stress : 1.2889291286E+01 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 7.581 (sec) +Time for stress calculation : 0.123 (sec) +Relax step time : 6.161 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 84.482 sec +Total walltime : 68.215 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt index e9be3bc9..57373d2a 100644 --- a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt +++ b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.335884637080336E+01 +:E(Ha): -3.335884637080273E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014739126628599 -0.015345874017110 -0.014390532021882 + -0.014739126627676 -0.015345874017238 -0.014390532022703 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -29,9 +29,9 @@ -2.1850888079E+00 -1.2508530962E+01 -1.7492477250E+00 -2.5234758121E+00 -1.7492477250E+00 -1.2390682995E+01 :RELAXSTEP: 2 -:E(Ha): -3.335901503441801E+01 +:E(Ha): -3.335901503441783E+01 :R(Bohr): - 0.097131021238167 0.207012917539399 0.167198875361980 + 0.097131021238347 0.207012917539375 0.167198875361821 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014327211540861 -0.015072807283728 -0.014071742911351 + -0.014327211540768 -0.015072807283538 -0.014071742911094 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -59,9 +59,9 @@ -2.1349388271E+00 -1.2516256069E+01 -1.6956127526E+00 -2.4732172025E+00 -1.6956127526E+00 -1.2401294150E+01 :RELAXSTEP: 3 -:E(Ha): -3.336189855345244E+01 +:E(Ha): -3.336189855345136E+01 :R(Bohr): - 0.035171043146600 0.141828509085970 0.106343706160989 + 0.035171043180833 0.141828509122169 0.106343706194994 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006061028604880 -0.009575071156664 -0.007779233749159 + -0.006061028609952 -0.009575071154886 -0.007779233749285 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2533068508E+01 -1.1595391121E+00 -1.4899113832E+00 - -1.1595391121E+00 -1.2674136501E+01 -6.4574127054E-01 - -1.4899113832E+00 -6.4574127054E-01 -1.2613808390E+01 + -1.2533068508E+01 -1.1595391126E+00 -1.4899113837E+00 + -1.1595391126E+00 -1.2674136501E+01 -6.4574127105E-01 + -1.4899113837E+00 -6.4574127105E-01 -1.2613808390E+01 :RELAXSTEP: 4 -:E(Ha): -3.336286447649280E+01 +:E(Ha): -3.336286447649294E+01 :R(Bohr): - 10.177060149243031 0.047968046326526 0.030584134582598 + 10.177060149260718 0.047968046424185 0.030584134653467 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001180723949321 -0.003065851942304 -0.001792305794863 + 0.001180723946449 -0.003065851948739 -0.001792305799194 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2795978643E+01 -2.7124904218E-01 -4.4550634007E-01 - -2.7124904218E-01 -1.2809286069E+01 1.9103365258E-01 - -4.4550634007E-01 1.9103365258E-01 -1.2799142619E+01 + -1.2795978643E+01 -2.7124904283E-01 -4.4550634100E-01 + -2.7124904283E-01 -1.2809286069E+01 1.9103365231E-01 + -4.4550634100E-01 1.9103365231E-01 -1.2799142618E+01 :RELAXSTEP: 5 -:E(Ha): -3.336275921875478E+01 +:E(Ha): -3.336275921875482E+01 :R(Bohr): - 10.177915488662158 0.013614276037880 0.007615491417225 + 10.177915488646713 0.013614276045157 0.007615491425045 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001483096454100 -0.000888226262503 -0.000444280325929 + 0.001483096455161 -0.000888226262909 -0.000444280326342 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2831757734E+01 -6.6521946255E-02 -1.2612567987E-01 - -6.6521946255E-02 -1.2829433655E+01 2.0786998912E-01 - -1.2612567987E-01 2.0786998912E-01 -1.2828437070E+01 + -1.2831757734E+01 -6.6521946323E-02 -1.2612567993E-01 + -6.6521946323E-02 -1.2829433655E+01 2.0786998927E-01 + -1.2612567993E-01 2.0786998927E-01 -1.2828437070E+01 :RELAXSTEP: 6 -:E(Ha): -3.336273236125379E+01 +:E(Ha): -3.336273236125374E+01 :R(Bohr): - 10.189778449556060 10.198632120739621 10.198009964296766 + 10.189778449536742 10.198632120747591 10.198009964302694 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,7 +160,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000698911513144 0.000088501470534 0.000132907884032 + 0.000698911514582 0.000088501470013 0.000132907883758 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2836315531E+01 1.8591293641E-02 1.2574893522E-02 - 1.8591293641E-02 -1.2835509396E+01 9.6855583364E-02 - 1.2574893522E-02 9.6855583364E-02 -1.2835523888E+01 + -1.2836315531E+01 1.8591293583E-02 1.2574893447E-02 + 1.8591293583E-02 -1.2835509396E+01 9.6855583547E-02 + 1.2574893447E-02 9.6855583547E-02 -1.2835523888E+01 :RELAXSTEP: 7 -:E(Ha): -3.336272835208803E+01 +:E(Ha): -3.336272835208807E+01 :R(Bohr): - 10.196825931616672 10.198269739412671 10.198342456027861 + 10.196825931615210 10.198269739410721 10.198342456027456 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000214781473254 0.000116287311809 0.000111584145441 + 0.000214781473373 0.000116287311918 0.000111584145476 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2836725004E+01 1.5575689047E-02 1.6264381341E-02 - 1.5575689047E-02 -1.2836690965E+01 2.9983317272E-02 - 1.6264381341E-02 2.9983317272E-02 -1.2836682389E+01 + -1.2836725004E+01 1.5575689052E-02 1.6264381358E-02 + 1.5575689052E-02 -1.2836690965E+01 2.9983317285E-02 + 1.6264381358E-02 2.9983317285E-02 -1.2836682389E+01 diff --git a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout index 4569d7d8..15a62087 100644 --- a/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout +++ b/tests/Si8_atom_geopt/standard/Si8_atom_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:32 2023 * +* Start time: Tue Sep 5 11:54:09 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.199999999999999 0.000000000000000 0.000000000000000 0.000000000000000 10.199999999999999 Volume: 1.0612080000E+03 (Bohr^3) +Density: 2.1172475142E-01 (amu/Bohr^3), 2.3725606886E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,34 +98,35 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.81 8.81 8.81 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 13.97 MB -Estimated memory per processor : 298.09 kB +Estimated total memory usage : 16.47 MB +Estimated memory per processor : 351.39 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1736946588E+00 2.393E-01 0.052 -2 -4.1723716814E+00 1.795E-01 0.013 -3 -4.1692487266E+00 2.828E-02 0.025 -4 -4.1695282765E+00 2.383E-02 0.012 -5 -4.1697131611E+00 1.414E-02 0.011 -6 -4.1698093661E+00 7.172E-03 0.014 -7 -4.1698499245E+00 2.405E-03 0.010 +1 -4.1736946588E+00 2.393E-01 0.061 +2 -4.1723716814E+00 1.795E-01 0.019 +3 -4.1692487266E+00 2.828E-02 0.012 +4 -4.1695282765E+00 2.383E-02 0.013 +5 -4.1697131611E+00 1.414E-02 0.012 +6 -4.1698093661E+00 7.172E-03 0.011 +7 -4.1698499245E+00 2.405E-03 0.011 8 -4.1698545165E+00 9.229E-04 0.010 9 -4.1698553608E+00 6.888E-04 0.010 -10 -4.1698556708E+00 3.194E-04 0.010 +10 -4.1698556708E+00 3.194E-04 0.012 11 -4.1698557484E+00 1.726E-04 0.010 12 -4.1698557837E+00 7.891E-05 0.010 -13 -4.1698557933E+00 3.309E-05 0.009 +13 -4.1698557933E+00 3.309E-05 0.010 14 -4.1698557944E+00 1.939E-05 0.009 15 -4.1698557951E+00 1.201E-05 0.009 16 -4.1698558008E+00 8.555E-06 0.009 -17 -4.1698558011E+00 3.574E-06 0.008 +17 -4.1698558011E+00 3.574E-06 0.009 18 -4.1698557958E+00 2.657E-06 0.009 -19 -4.1698557974E+00 1.686E-06 0.008 -20 -4.1698557967E+00 1.117E-06 0.008 +19 -4.1698557974E+00 1.686E-06 0.009 +20 -4.1698557967E+00 1.117E-06 0.009 21 -4.1698557964E+00 3.984E-07 0.008 Total number of SCF: 21 ==================================================================== @@ -134,15 +137,15 @@ Total free energy : -3.3358846371E+01 (Ha) Band structure energy : -4.9845897030E-02 (Ha) Exchange correlation energy : -1.2436386776E+01 (Ha) Self and correction energy : -5.7507016583E+01 (Ha) --Entropy*kb*T : -6.9760143959E-03 (Ha) +-Entropy*kb*T : -6.9760143958E-03 (Ha) Fermi level : 1.8598284763E-01 (Ha) RMS force : 3.2108826546E-03 (Ha/Bohr) Maximum force : 2.5687061237E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.029 (sec) Pressure : 1.2377214730E+01 (GPa) Maximum stress : 1.2508530962E+01 (GPa) -Time for stress calculation : 0.058 (sec) -Relax step time : 0.596 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.382 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== @@ -150,13 +153,13 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1698793146E+00 2.905E-03 0.012 2 -4.1698775520E+00 1.399E-03 0.010 3 -4.1698769191E+00 4.791E-04 0.010 -4 -4.1698768764E+00 2.007E-04 0.012 -5 -4.1698768760E+00 1.107E-04 0.009 -6 -4.1698768774E+00 3.011E-05 0.009 -7 -4.1698768747E+00 1.842E-05 0.009 +4 -4.1698768764E+00 2.007E-04 0.009 +5 -4.1698768760E+00 1.107E-04 0.010 +6 -4.1698768774E+00 3.011E-05 0.010 +7 -4.1698768747E+00 1.842E-05 0.010 8 -4.1698768756E+00 8.282E-06 0.009 -9 -4.1698768745E+00 2.391E-06 0.008 -10 -4.1698768785E+00 1.487E-06 0.008 +9 -4.1698768745E+00 2.391E-06 0.009 +10 -4.1698768785E+00 1.487E-06 0.009 11 -4.1698768793E+00 7.212E-07 0.008 Total number of SCF: 11 ==================================================================== @@ -169,32 +172,32 @@ Exchange correlation energy : -1.2437003784E+01 (Ha) Self and correction energy : -5.7507015483E+01 (Ha) -Entropy*kb*T : -6.9148196941E-03 (Ha) Fermi level : 1.8602919470E-01 (Ha) -RMS force : 3.1386513289E-03 (Ha/Bohr) +RMS force : 3.1386513288E-03 (Ha/Bohr) Maximum force : 2.5109210631E-02 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : 1.2388001865E+01 (GPa) Maximum stress : 1.2516256069E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.210 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.199 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1712739658E+00 5.621E-02 0.012 -2 -4.1705722639E+00 3.011E-02 0.010 +1 -4.1712739658E+00 5.621E-02 0.013 +2 -4.1705722639E+00 3.011E-02 0.011 3 -4.1702531785E+00 1.004E-02 0.010 4 -4.1702347837E+00 4.402E-03 0.010 5 -4.1702358841E+00 2.275E-03 0.010 6 -4.1702371150E+00 5.113E-04 0.010 7 -4.1702372492E+00 3.159E-04 0.010 -8 -4.1702373069E+00 1.187E-04 0.021 -9 -4.1702373163E+00 5.852E-05 0.019 -10 -4.1702373148E+00 3.014E-05 0.009 +8 -4.1702373069E+00 1.187E-04 0.010 +9 -4.1702373163E+00 5.852E-05 0.010 +10 -4.1702373148E+00 3.014E-05 0.010 11 -4.1702373157E+00 1.479E-05 0.009 12 -4.1702373168E+00 7.878E-06 0.009 -13 -4.1702373177E+00 3.439E-06 0.008 -14 -4.1702373188E+00 2.162E-06 0.008 -15 -4.1702373186E+00 1.455E-06 0.008 +13 -4.1702373177E+00 3.439E-06 0.009 +14 -4.1702373188E+00 2.162E-06 0.009 +15 -4.1702373186E+00 1.455E-06 0.009 16 -4.1702373192E+00 4.011E-07 0.008 Total number of SCF: 16 ==================================================================== @@ -202,36 +205,36 @@ Total number of SCF: 16 ==================================================================== Free energy per atom : -4.1702373192E+00 (Ha/atom) Total free energy : -3.3361898553E+01 (Ha) -Band structure energy : -2.4611147607E-02 (Ha) +Band structure energy : -2.4611147621E-02 (Ha) Exchange correlation energy : -1.2448533472E+01 (Ha) Self and correction energy : -5.7506982761E+01 (Ha) --Entropy*kb*T : -5.6745646949E-03 (Ha) +-Entropy*kb*T : -5.6745646955E-03 (Ha) Fermi level : 1.8686978322E-01 (Ha) -RMS force : 1.7181682339E-03 (Ha/Bohr) -Maximum force : 1.3745345872E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +RMS force : 1.7181682341E-03 (Ha/Bohr) +Maximum force : 1.3745345873E-02 (Ha/Bohr) +Time for force calculation : 0.030 (sec) Pressure : 1.2607004466E+01 (GPa) Maximum stress : 1.2674136501E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.279 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.253 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1694071221E+00 1.314E-01 0.013 -2 -4.1696535886E+00 9.337E-02 0.010 -3 -4.1702700609E+00 1.574E-02 0.010 -4 -4.1703146521E+00 8.170E-03 0.010 -5 -4.1703390533E+00 4.223E-03 0.010 +1 -4.1694071230E+00 1.314E-01 0.013 +2 -4.1696535886E+00 9.337E-02 0.012 +3 -4.1702700609E+00 1.574E-02 0.011 +4 -4.1703146521E+00 8.170E-03 0.011 +5 -4.1703390533E+00 4.223E-03 0.011 6 -4.1703565876E+00 1.667E-03 0.010 7 -4.1703572530E+00 9.635E-04 0.010 -8 -4.1703580226E+00 2.304E-04 0.009 -9 -4.1703580469E+00 1.239E-04 0.009 +8 -4.1703580226E+00 2.304E-04 0.010 +9 -4.1703580469E+00 1.239E-04 0.010 10 -4.1703580598E+00 5.060E-05 0.009 11 -4.1703580607E+00 2.372E-05 0.009 -12 -4.1703580647E+00 1.040E-05 0.009 +12 -4.1703580647E+00 1.040E-05 0.010 13 -4.1703580639E+00 4.001E-06 0.008 -14 -4.1703580605E+00 2.366E-06 0.008 +14 -4.1703580605E+00 2.366E-06 0.009 15 -4.1703580596E+00 9.518E-07 0.008 Total number of SCF: 15 ==================================================================== @@ -239,51 +242,51 @@ Total number of SCF: 15 ==================================================================== Free energy per atom : -4.1703580596E+00 (Ha/atom) Total free energy : -3.3362864476E+01 (Ha) -Band structure energy : -8.1546214523E-03 (Ha) +Band structure energy : -8.1546214592E-03 (Ha) Exchange correlation energy : -1.2456552988E+01 (Ha) Self and correction energy : -5.7506943777E+01 (Ha) --Entropy*kb*T : -4.6972239180E-03 (Ha) +-Entropy*kb*T : -4.6972239185E-03 (Ha) Fermi level : 1.8737270366E-01 (Ha) -RMS force : 4.6780600344E-04 (Ha/Bohr) -Maximum force : 3.7424480276E-03 (Ha/Bohr) +RMS force : 4.6780600425E-04 (Ha/Bohr) +Maximum force : 3.7424480340E-03 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : 1.2801469110E+01 (GPa) Maximum stress : 1.2809286069E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.250 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.241 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703436359E+00 3.352E-03 0.012 +1 -4.1703436359E+00 3.352E-03 0.013 2 -4.1703446322E+00 2.305E-03 0.009 3 -4.1703447451E+00 7.879E-04 0.009 4 -4.1703448342E+00 3.763E-04 0.009 5 -4.1703448823E+00 1.457E-04 0.009 -6 -4.1703448980E+00 5.650E-05 0.008 -7 -4.1703448968E+00 2.980E-05 0.008 -8 -4.1703448928E+00 7.848E-06 0.008 +6 -4.1703448980E+00 5.650E-05 0.009 +7 -4.1703448968E+00 2.980E-05 0.009 +8 -4.1703448928E+00 7.848E-06 0.009 9 -4.1703448949E+00 4.121E-06 0.008 10 -4.1703449024E+00 1.854E-06 0.008 -11 -4.1703449023E+00 7.032E-07 0.007 +11 -4.1703449023E+00 7.032E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703449023E+00 (Ha/atom) Total free energy : -3.3362759219E+01 (Ha) -Band structure energy : -6.1866292386E-03 (Ha) +Band structure energy : -6.1866292395E-03 (Ha) Exchange correlation energy : -1.2457440729E+01 (Ha) Self and correction energy : -5.7506938217E+01 (Ha) -Entropy*kb*T : -4.5854444926E-03 (Ha) Fermi level : 1.8742011468E-01 (Ha) -RMS force : 2.2311383003E-04 (Ha/Bohr) -Maximum force : 1.7849106402E-03 (Ha/Bohr) +RMS force : 2.2311383018E-04 (Ha/Bohr) +Maximum force : 1.7849106414E-03 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : 1.2829876153E+01 (GPa) Maximum stress : 1.2831757734E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.201 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== @@ -291,65 +294,65 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1703411156E+00 7.345E-04 0.011 2 -4.1703414714E+00 4.899E-04 0.009 3 -4.1703415223E+00 2.623E-04 0.009 -4 -4.1703415414E+00 8.182E-05 0.008 +4 -4.1703415414E+00 8.182E-05 0.040 5 -4.1703415423E+00 3.986E-05 0.008 -6 -4.1703415397E+00 2.522E-05 0.008 +6 -4.1703415397E+00 2.522E-05 0.010 7 -4.1703415371E+00 6.489E-06 0.008 8 -4.1703415432E+00 3.597E-06 0.008 -9 -4.1703415458E+00 1.397E-06 0.007 -10 -4.1703415452E+00 6.812E-07 0.007 +9 -4.1703415458E+00 1.397E-06 0.008 +10 -4.1703415452E+00 6.812E-07 0.008 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703415452E+00 (Ha/atom) Total free energy : -3.3362732361E+01 (Ha) -Band structure energy : -5.7836866112E-03 (Ha) +Band structure energy : -5.7836866115E-03 (Ha) Exchange correlation energy : -1.2457618508E+01 (Ha) Self and correction energy : -5.7506936853E+01 (Ha) -Entropy*kb*T : -4.5628717616E-03 (Ha) Fermi level : 1.8742983746E-01 (Ha) -RMS force : 8.9615002853E-05 (Ha/Bohr) -Maximum force : 7.1692002283E-04 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +RMS force : 8.9615003014E-05 (Ha/Bohr) +Maximum force : 7.1692002411E-04 (Ha/Bohr) +Time for force calculation : 0.030 (sec) Pressure : 1.2835782939E+01 (GPa) Maximum stress : 1.2836315531E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.187 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.211 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703409915E+00 1.728E-04 0.010 -2 -4.1703410332E+00 1.187E-04 0.008 -3 -4.1703410396E+00 7.125E-05 0.008 +1 -4.1703409915E+00 1.728E-04 0.011 +2 -4.1703410332E+00 1.187E-04 0.009 +3 -4.1703410396E+00 7.125E-05 0.009 4 -4.1703410422E+00 2.113E-05 0.008 -5 -4.1703410393E+00 1.017E-05 0.008 +5 -4.1703410393E+00 1.017E-05 0.007 6 -4.1703410405E+00 5.883E-06 0.008 7 -4.1703410398E+00 1.767E-06 0.007 -8 -4.1703410440E+00 8.475E-07 0.007 +8 -4.1703410440E+00 8.475E-07 0.008 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1703410440E+00 (Ha/atom) Total free energy : -3.3362728352E+01 (Ha) -Band structure energy : -5.7239061312E-03 (Ha) +Band structure energy : -5.7239061318E-03 (Ha) Exchange correlation energy : -1.2457644504E+01 (Ha) Self and correction energy : -5.7506936607E+01 (Ha) -Entropy*kb*T : -4.5594873391E-03 (Ha) Fermi level : 1.8743127006E-01 (Ha) -RMS force : 3.3565430890E-05 (Ha/Bohr) -Maximum force : 2.6852344712E-04 (Ha/Bohr) +RMS force : 3.3565430910E-05 (Ha/Bohr) +Maximum force : 2.6852344728E-04 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : 1.2836699453E+01 (GPa) Maximum stress : 1.2836725004E+01 (GPa) -Time for stress calculation : 0.057 (sec) -Relax step time : 0.169 (sec) +Time for stress calculation : 0.050 (sec) +Relax step time : 0.158 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 1.937 sec +Total walltime : 1.673 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.inpt b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.inpt index 9860f35b..ed9016d8 100644 --- a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.inpt +++ b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.inpt @@ -11,7 +11,7 @@ FD_ORDER: 12 BC: P P P EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 RELAX_FLAG: 1 RELAX_METHOD: LBFGS diff --git a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt index 2b1ef20e..974e7e74 100644 --- a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt +++ b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.339955265093928E+01 +:E(Ha): -3.339955250726253E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014832770724459 -0.015228825882488 -0.014346798222937 + -0.014834816349895 -0.015225906890687 -0.014351829762900 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1653398998E+01 -2.1608745892E+00 -2.4935993952E+00 - -2.1608745892E+00 -1.1960099374E+01 -1.7383592365E+00 - -2.4935993952E+00 -1.7383592365E+00 -1.1832288618E+01 + -1.1653209609E+01 -2.1609991056E+00 -2.4936788007E+00 + -2.1609991056E+00 -1.1960083396E+01 -1.7384484742E+00 + -2.4936788007E+00 -1.7384484742E+00 -1.1832130702E+01 :RELAXSTEP: 2 -:E(Ha): -3.339967952994073E+01 +:E(Ha): -3.339967935107973E+01 :R(Bohr): - 0.097108262014561 0.207031048676199 0.167203005280579 + 0.097108118614781 0.207031879891754 0.167202271443323 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014421239477311 -0.014947171027191 -0.014025879304084 + -0.014419882014610 -0.014950298943694 -0.014027995030590 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1667414014E+01 -2.1108349811E+00 -2.4436887623E+00 - -2.1108349811E+00 -1.1967508288E+01 -1.6844563129E+00 - -2.4436887623E+00 -1.6844563129E+00 -1.1842362248E+01 + -1.1667267570E+01 -2.1108711747E+00 -2.4437279352E+00 + -2.1108711747E+00 -1.1967320705E+01 -1.6844265989E+00 + -2.4437279352E+00 -1.6844265989E+00 -1.1842207065E+01 :RELAXSTEP: 3 -:E(Ha): -3.340173369857721E+01 +:E(Ha): -3.340173369675367E+01 :R(Bohr): - 0.035455186205407 0.143129532449274 0.107240156637423 + 0.035463195522154 0.143119427094842 0.107232663236520 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006195469960577 -0.009546598676880 -0.007755538775095 + -0.006192073637280 -0.009545952898667 -0.007754351676477 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1953300058E+01 -1.1542638691E+00 -1.4846664396E+00 - -1.1542638691E+00 -1.2110386390E+01 -6.4418183647E-01 - -1.4846664396E+00 -6.4418183647E-01 -1.2040986447E+01 + -1.1953410672E+01 -1.1541712516E+00 -1.4845104454E+00 + -1.1541712516E+00 -1.2110331855E+01 -6.4425105875E-01 + -1.4845104454E+00 -6.4425105875E-01 -1.2041013246E+01 :RELAXSTEP: 4 -:E(Ha): -3.340280699981659E+01 +:E(Ha): -3.340280699856690E+01 :R(Bohr): - 10.176535702114583 0.050129956879505 0.032260644381236 + 10.176594297008016 0.050167538581656 0.032294643147030 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001157871559876 -0.003162442919505 -0.001857434998291 + 0.001150459883155 -0.003166655977358 -0.001861219908861 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2202941525E+01 -2.8555368549E-01 -4.6319220511E-01 - -2.8555368549E-01 -1.2217282650E+01 1.9406219666E-01 - -4.6319220511E-01 1.9406219666E-01 -1.2206547697E+01 + -1.2203178340E+01 -2.8587375916E-01 -4.6351461359E-01 + -2.8587375916E-01 -1.2217573157E+01 1.9326279565E-01 + -4.6351461359E-01 1.9326279565E-01 -1.2206831537E+01 :RELAXSTEP: 5 -:E(Ha): -3.340290716585970E+01 +:E(Ha): -3.340290702049237E+01 :R(Bohr): - 10.176922159070859 0.014518219492872 0.008414828576112 + 10.176928277046406 0.014477825038457 0.008389957551038 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001535956103399 -0.000936521567194 -0.000487414837881 + 0.001536606599882 -0.000934179908035 -0.000484335887477 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2234396869E+01 -7.3924105536E-02 -1.3415832293E-01 - -7.3924105536E-02 -1.2232090644E+01 2.1602904727E-01 - -1.3415832293E-01 2.1602904727E-01 -1.2231070246E+01 + -1.2234419767E+01 -7.3407884066E-02 -1.3353941209E-01 + -7.3407884066E-02 -1.2232074118E+01 2.1615659002E-01 + -1.3353941209E-01 2.1615659002E-01 -1.2231061089E+01 :RELAXSTEP: 6 -:E(Ha): -3.340292882573927E+01 +:E(Ha): -3.340292856212226E+01 :R(Bohr): - 10.189266503344767 10.198439289989901 10.197871685374530 + 10.189254387700673 10.198459763144287 10.197908716256073 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,13 +160,13 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000727286876008 0.000097316241080 0.000147763199811 + 0.000731537406141 0.000099311772664 0.000138414493701 -0.000000000000000 -0.000000000000000 -0.000000000000000 - 0.000000000000000 -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 - 0.000000000000000 -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 :CELL: 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 :VOLUME: 1.0612080000E+03 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2238184497E+01 2.0084118933E-02 1.4347329194E-02 - 2.0084118933E-02 -1.2237347338E+01 1.0151638104E-01 - 1.4347329194E-02 1.0151638104E-01 -1.2237371465E+01 + -1.2237885118E+01 1.9476783633E-02 1.4157969004E-02 + 1.9476783633E-02 -1.2237059122E+01 1.0152738529E-01 + 1.4157969004E-02 1.0152738529E-01 -1.2237073774E+01 :RELAXSTEP: 7 -:E(Ha): -3.340293212558995E+01 +:E(Ha): -3.340293185676772E+01 :R(Bohr): - 10.196492732939801 10.198160564234719 10.198307054173547 + 10.196555112227209 10.198166570056539 10.198238106400570 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,13 +190,13 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000237578146119 0.000126188581459 0.000111616793659 + 0.000233877031816 0.000123392887001 0.000118462555800 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 - 0.000000000000000 -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 :CELL: 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 :VOLUME: 1.0612080000E+03 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2238343548E+01 1.5862666810E-02 1.7312774837E-02 - 1.5862666810E-02 -1.2238295121E+01 3.3111359967E-02 - 1.7312774837E-02 3.3111359967E-02 -1.2238282109E+01 + -1.2238105265E+01 1.6542556838E-02 1.7216225997E-02 + 1.6542556838E-02 -1.2238045421E+01 3.2500097073E-02 + 1.7216225997E-02 3.2500097073E-02 -1.2238042801E+01 diff --git a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout index 13d6e4b7..46904f2b 100644 --- a/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout +++ b/tests/Si8_atom_geopt_d3/high_accuracy/Si8_atom_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:53:32 2023 * +* Start time: Tue Sep 5 13:39:22 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,11 +37,11 @@ TWTIME: 1E+09 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 2.54E-05 @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -77,6 +78,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.199999999999999 0.000000000000000 0.000000000000000 0.000000000000000 10.199999999999999 Volume: 1.0612080000E+03 (Bohr^3) +Density: 2.1172475142E-01 (amu/Bohr^3), 2.3725606886E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -99,252 +101,282 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 6.69 6.69 6.69 (x, y, z dir) +Atomic mass : 28.0855 +Pseudocharge radii of atom type 1 : 7.01 7.01 7.01 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 344.00 MB -Estimated memory per processor : 3.58 MB +Estimated total memory usage : 404.86 MB +Estimated memory per processor : 4.22 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1393280597E+00 2.224E-01 0.587 -2 -4.1682610628E+00 1.809E-01 0.174 -3 -4.1696051225E+00 1.314E-01 0.174 -4 -4.1687741248E+00 2.984E-02 0.172 -5 -4.1693290097E+00 2.596E-02 0.176 -6 -4.1696300693E+00 2.322E-02 0.173 -7 -4.1697773616E+00 1.697E-02 0.220 -8 -4.1699032452E+00 9.182E-03 0.178 -9 -4.1699118019E+00 4.174E-03 0.169 -10 -4.1699264161E+00 3.246E-03 0.169 -11 -4.1699333162E+00 1.248E-03 0.166 -12 -4.1699351903E+00 1.107E-03 0.167 -13 -4.1699360374E+00 4.272E-04 0.159 -14 -4.1699363443E+00 3.643E-04 0.162 -15 -4.1699364478E+00 1.877E-04 0.160 -16 -4.1699365869E+00 1.029E-04 0.154 -17 -4.1699365628E+00 8.960E-05 0.160 -18 -4.1699365500E+00 3.326E-05 0.184 -19 -4.1699365473E+00 1.228E-05 0.149 -20 -4.1699365234E+00 1.270E-05 0.152 -21 -4.1699365936E+00 5.551E-06 0.151 -Total number of SCF: 21 +1 -4.1393281088E+00 2.224E-01 0.495 +2 -4.1682609432E+00 1.809E-01 0.156 +3 -4.1696050521E+00 1.314E-01 0.166 +4 -4.1687740412E+00 2.984E-02 0.158 +5 -4.1693289331E+00 2.596E-02 0.160 +6 -4.1696300020E+00 2.322E-02 0.158 +7 -4.1697773562E+00 1.697E-02 0.159 +8 -4.1699031441E+00 9.182E-03 0.187 +9 -4.1699118106E+00 4.174E-03 0.156 +10 -4.1699264379E+00 3.246E-03 0.151 +11 -4.1699333427E+00 1.247E-03 0.147 +12 -4.1699352634E+00 1.107E-03 0.148 +13 -4.1699360692E+00 4.272E-04 0.147 +14 -4.1699363486E+00 3.643E-04 0.148 +15 -4.1699364797E+00 1.872E-04 0.142 +16 -4.1699365367E+00 1.031E-04 0.144 +17 -4.1699365582E+00 8.985E-05 0.144 +18 -4.1699365647E+00 3.471E-05 0.141 +19 -4.1699365750E+00 1.228E-05 0.138 +20 -4.1699365774E+00 1.360E-05 0.140 +21 -4.1699365706E+00 6.412E-06 0.140 +22 -4.1699365697E+00 3.225E-06 0.136 +23 -4.1699365734E+00 1.905E-06 0.132 +24 -4.1699365780E+00 1.394E-06 0.133 +25 -4.1699365785E+00 1.027E-06 0.141 +26 -4.1699365756E+00 8.658E-07 0.131 +Total number of SCF: 26 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1749440814E+00 (Ha/atom) -Total free energy : -3.3399552651E+01 (Ha) -Band structure energy : -5.0797528351E-02 (Ha) -Exchange correlation energy : -1.2436189556E+01 (Ha) +Free energy per atom : -4.1749440634E+00 (Ha/atom) +Total free energy : -3.3399552507E+01 (Ha) +Band structure energy : -5.0785559570E-02 (Ha) +Exchange correlation energy : -1.2436197307E+01 (Ha) Self and correction energy : -5.7507932711E+01 (Ha) --Entropy*kb*T : -7.0570849600E-03 (Ha) -Fermi level : 1.8598676045E-01 (Ha) +-Entropy*kb*T : -7.0568456077E-03 (Ha) +Fermi level : 1.8598741432E-01 (Ha) DFT-D3 correction : -4.0059902164E-02 (Ha) -RMS force : 3.2058512042E-03 (Ha/Bohr) -Maximum force : 2.5646809633E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 1.1815262330E+01 (GPa) -Maximum stress : 1.1960099374E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 6.452 (sec) +RMS force : 3.2061343408E-03 (Ha/Bohr) +Maximum force : 2.5649074726E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 1.1815141235E+01 (GPa) +Maximum stress : 1.1960083396E+01 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 4.839 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699548301E+00 2.880E-03 0.183 -2 -4.1699531657E+00 1.404E-03 0.164 -3 -4.1699525160E+00 4.921E-04 0.168 -4 -4.1699524480E+00 2.054E-04 0.158 -5 -4.1699525470E+00 1.128E-04 0.154 -6 -4.1699524850E+00 3.338E-05 0.155 -7 -4.1699524388E+00 1.740E-05 0.155 -8 -4.1699524891E+00 8.232E-06 0.156 -Total number of SCF: 8 +1 -4.1699548492E+00 2.881E-03 0.162 +2 -4.1699531479E+00 1.402E-03 0.149 +3 -4.1699525091E+00 4.919E-04 0.151 +4 -4.1699524626E+00 2.063E-04 0.142 +5 -4.1699524626E+00 1.126E-04 0.142 +6 -4.1699524642E+00 3.189E-05 0.139 +7 -4.1699524637E+00 1.711E-05 0.140 +8 -4.1699524618E+00 8.354E-06 0.140 +9 -4.1699524600E+00 3.034E-06 0.126 +10 -4.1699524681E+00 1.732E-06 0.129 +11 -4.1699524667E+00 8.890E-07 0.144 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1749599412E+00 (Ha/atom) -Total free energy : -3.3399679530E+01 (Ha) -Band structure energy : -4.9450156244E-02 (Ha) -Exchange correlation energy : -1.2436800526E+01 (Ha) +Free energy per atom : -4.1749599189E+00 (Ha/atom) +Total free energy : -3.3399679351E+01 (Ha) +Band structure energy : -4.9440050240E-02 (Ha) +Exchange correlation energy : -1.2436806604E+01 (Ha) Self and correction energy : -5.7507932804E+01 (Ha) --Entropy*kb*T : -6.9952423269E-03 (Ha) -Fermi level : 1.8603395150E-01 (Ha) -DFT-D3 correction : -4.0059617389E-02 (Ha) -RMS force : 3.1327787187E-03 (Ha/Bohr) -Maximum force : 2.5062229750E-02 (Ha/Bohr) -Time for force calculation : 0.056 (sec) -Pressure : 1.1825761516E+01 (GPa) -Maximum stress : 1.1967508288E+01 (GPa) -Time for stress calculation : 0.062 (sec) -Relax step time : 3.713 (sec) +-Entropy*kb*T : -6.9950414802E-03 (Ha) +Fermi level : 1.8603459954E-01 (Ha) +DFT-D3 correction : -4.0059617401E-02 (Ha) +RMS force : 3.1330623009E-03 (Ha/Bohr) +Maximum force : 2.5064498407E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : 1.1825598447E+01 (GPa) +Maximum stress : 1.1967320705E+01 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 2.171 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1711907185E+00 5.479E-02 0.192 -2 -4.1705379518E+00 2.963E-02 0.183 -3 -4.1702257153E+00 1.011E-02 0.172 -4 -4.1702070938E+00 4.597E-03 0.168 -5 -4.1702083816E+00 2.285E-03 0.169 -6 -4.1702096208E+00 6.201E-04 0.165 -7 -4.1702097185E+00 3.602E-04 0.163 -8 -4.1702097800E+00 1.548E-04 0.159 -9 -4.1702097526E+00 7.836E-05 0.177 -10 -4.1702097733E+00 3.505E-05 0.153 -11 -4.1702098630E+00 2.405E-05 0.150 -12 -4.1702098444E+00 1.068E-05 0.150 -13 -4.1702098464E+00 5.958E-06 0.148 -Total number of SCF: 13 +1 -4.1711908832E+00 5.480E-02 0.174 +2 -4.1705380025E+00 2.964E-02 0.163 +3 -4.1702257280E+00 1.011E-02 0.152 +4 -4.1702071316E+00 4.598E-03 0.153 +5 -4.1702083919E+00 2.285E-03 0.149 +6 -4.1702096179E+00 6.206E-04 0.145 +7 -4.1702097423E+00 3.602E-04 0.149 +8 -4.1702098302E+00 1.552E-04 0.137 +9 -4.1702098382E+00 7.819E-05 0.141 +10 -4.1702098392E+00 3.511E-05 0.140 +11 -4.1702098383E+00 2.415E-05 0.139 +12 -4.1702098426E+00 1.068E-05 0.139 +13 -4.1702098438E+00 5.677E-06 0.135 +14 -4.1702098446E+00 2.798E-06 0.131 +15 -4.1702098454E+00 1.400E-06 0.132 +16 -4.1702098462E+00 7.029E-07 0.123 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1752167123E+00 (Ha/atom) -Total free energy : -3.3401733699E+01 (Ha) -Band structure energy : -2.5143822303E-02 (Ha) -Exchange correlation energy : -1.2448152920E+01 (Ha) +Free energy per atom : -4.1752167121E+00 (Ha/atom) +Total free energy : -3.3401733697E+01 (Ha) +Band structure energy : -2.5139585771E-02 (Ha) +Exchange correlation energy : -1.2448155180E+01 (Ha) Self and correction energy : -5.7507934015E+01 (Ha) --Entropy*kb*T : -5.7284789513E-03 (Ha) -Fermi level : 1.8686905040E-01 (Ha) -DFT-D3 correction : -4.0054927596E-02 (Ha) -RMS force : 1.7215081325E-03 (Ha/Bohr) -Maximum force : 1.3772065060E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) -Pressure : 1.2034890965E+01 (GPa) -Maximum stress : 1.2110386390E+01 (GPa) -Time for stress calculation : 0.060 (sec) -Relax step time : 4.564 (sec) +-Entropy*kb*T : -5.7282331656E-03 (Ha) +Fermi level : 1.8686927834E-01 (Ha) +DFT-D3 correction : -4.0054927118E-02 (Ha) +RMS force : 1.7211776610E-03 (Ha/Bohr) +Maximum force : 1.3769421288E-02 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : 1.2034918591E+01 (GPa) +Maximum stress : 1.2110331855E+01 (GPa) +Time for stress calculation : 0.067 (sec) +Relax step time : 2.929 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1696081103E+00 1.189E-01 0.184 -2 -4.1695420432E+00 8.386E-02 0.174 -3 -4.1702267268E+00 1.573E-02 0.173 -4 -4.1703000673E+00 8.292E-03 0.167 -5 -4.1703162942E+00 4.201E-03 0.172 -6 -4.1703427012E+00 1.724E-03 0.161 -7 -4.1703433175E+00 9.271E-04 0.163 -8 -4.1703442470E+00 2.598E-04 0.161 -9 -4.1703442823E+00 1.407E-04 0.162 -10 -4.1703443368E+00 5.103E-05 0.156 -11 -4.1703443932E+00 3.030E-05 0.155 -12 -4.1703443873E+00 1.041E-05 0.153 -13 -4.1703443680E+00 7.209E-06 0.149 -Total number of SCF: 13 +1 -4.1695031562E+00 1.116E-01 0.163 +2 -4.1694924968E+00 7.860E-02 0.159 +3 -4.1702440430E+00 1.415E-02 0.152 +4 -4.1703054667E+00 7.672E-03 0.146 +5 -4.1703198329E+00 3.804E-03 0.166 +6 -4.1703429137E+00 1.605E-03 0.144 +7 -4.1703435955E+00 8.336E-04 0.146 +8 -4.1703443225E+00 2.396E-04 0.140 +9 -4.1703443478E+00 1.284E-04 0.140 +10 -4.1703443641E+00 4.698E-05 0.135 +11 -4.1703443676E+00 2.817E-05 0.136 +12 -4.1703443709E+00 9.775E-06 0.161 +13 -4.1703443650E+00 6.704E-06 0.129 +14 -4.1703443653E+00 3.351E-06 0.138 +15 -4.1703443648E+00 1.301E-06 0.120 +16 -4.1703443647E+00 1.021E-06 0.121 +17 -4.1703443678E+00 8.964E-07 0.127 +Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753508750E+00 (Ha/atom) -Total free energy : -3.3402807000E+01 (Ha) -Band structure energy : -8.3428797784E-03 (Ha) -Exchange correlation energy : -1.2456448555E+01 (Ha) +Free energy per atom : -4.1753508748E+00 (Ha/atom) +Total free energy : -3.3402806999E+01 (Ha) +Band structure energy : -8.3642774981E-03 (Ha) +Exchange correlation energy : -1.2456435797E+01 (Ha) Self and correction energy : -5.7507934646E+01 (Ha) --Entropy*kb*T : -4.6575917105E-03 (Ha) -Fermi level : 1.8737343020E-01 (Ha) -DFT-D3 correction : -4.0052055523E-02 (Ha) -RMS force : 4.8075098383E-04 (Ha/Bohr) -Maximum force : 3.8460078707E-03 (Ha/Bohr) -Time for force calculation : 0.060 (sec) -Pressure : 1.2208923957E+01 (GPa) -Maximum stress : 1.2217282650E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 4.550 (sec) +-Entropy*kb*T : -4.6578745675E-03 (Ha) +Fermi level : 1.8737253531E-01 (Ha) +DFT-D3 correction : -4.0052055834E-02 (Ha) +RMS force : 4.8113484939E-04 (Ha/Bohr) +Maximum force : 3.8490787951E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.2209194345E+01 (GPa) +Maximum stress : 1.2217573157E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 3.011 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703463111E+00 3.340E-03 0.184 -2 -4.1703529309E+00 2.247E-03 0.159 -3 -4.1703561812E+00 9.308E-04 0.168 -4 -4.1703567382E+00 3.856E-04 0.162 -5 -4.1703568206E+00 1.564E-04 0.159 -6 -4.1703568444E+00 8.759E-05 0.162 -7 -4.1703568773E+00 3.135E-05 0.161 -8 -4.1703568907E+00 1.470E-05 0.157 -9 -4.1703569316E+00 7.934E-06 0.153 -Total number of SCF: 9 +1 -4.1703463035E+00 3.336E-03 0.185 +2 -4.1703529705E+00 2.244E-03 0.155 +3 -4.1703562588E+00 9.319E-04 0.150 +4 -4.1703568288E+00 3.854E-04 0.138 +5 -4.1703568751E+00 1.565E-04 0.141 +6 -4.1703568937E+00 8.746E-05 0.141 +7 -4.1703569016E+00 3.131E-05 0.134 +8 -4.1703569014E+00 1.473E-05 0.150 +9 -4.1703569004E+00 7.879E-06 0.137 +10 -4.1703569054E+00 3.430E-06 0.129 +11 -4.1703569046E+00 2.122E-06 0.124 +12 -4.1703569076E+00 2.464E-06 0.122 +13 -4.1703569064E+00 4.543E-06 0.130 +14 -4.1703569061E+00 1.444E-06 0.123 +15 -4.1703569135E+00 5.894E-07 0.122 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753633957E+00 (Ha/atom) -Total free energy : -3.3402907166E+01 (Ha) -Band structure energy : -6.3313137757E-03 (Ha) -Exchange correlation energy : -1.2457469206E+01 (Ha) +Free energy per atom : -4.1753633776E+00 (Ha/atom) +Total free energy : -3.3402907020E+01 (Ha) +Band structure energy : -6.3306762029E-03 (Ha) +Exchange correlation energy : -1.2457469524E+01 (Ha) Self and correction energy : -5.7507934630E+01 (Ha) --Entropy*kb*T : -4.5171748102E-03 (Ha) -Fermi level : 1.8742353557E-01 (Ha) -DFT-D3 correction : -4.0051712729E-02 (Ha) -RMS force : 2.3297689738E-04 (Ha/Bohr) -Maximum force : 1.8638151790E-03 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 1.2232519253E+01 (GPa) -Maximum stress : 1.2234396869E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 3.880 (sec) +-Entropy*kb*T : -4.5171092488E-03 (Ha) +Fermi level : 1.8742354067E-01 (Ha) +DFT-D3 correction : -4.0051712745E-02 (Ha) +RMS force : 2.3279662514E-04 (Ha/Bohr) +Maximum force : 1.8623730011E-03 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.2232518325E+01 (GPa) +Maximum stress : 1.2234419767E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 2.670 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703568695E+00 7.991E-04 0.169 -2 -4.1703586319E+00 5.182E-04 0.159 -3 -4.1703592605E+00 3.120E-04 0.188 -4 -4.1703595576E+00 1.076E-04 0.152 -5 -4.1703596106E+00 5.660E-05 0.150 -6 -4.1703596234E+00 3.016E-05 0.158 -7 -4.1703596477E+00 8.158E-06 0.146 -Total number of SCF: 7 +1 -4.1703568805E+00 7.982E-04 0.153 +2 -4.1703586759E+00 5.182E-04 0.135 +3 -4.1703592921E+00 3.119E-04 0.140 +4 -4.1703595894E+00 1.065E-04 0.157 +5 -4.1703596067E+00 5.631E-05 0.166 +6 -4.1703596074E+00 2.977E-05 0.136 +7 -4.1703596089E+00 8.020E-06 0.130 +8 -4.1703596152E+00 5.279E-06 0.128 +9 -4.1703596179E+00 3.303E-06 0.148 +10 -4.1703596173E+00 1.146E-06 0.127 +11 -4.1703596148E+00 8.979E-07 0.122 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753661032E+00 (Ha/atom) -Total free energy : -3.3402928826E+01 (Ha) -Band structure energy : -5.9232491652E-03 (Ha) -Exchange correlation energy : -1.2457674117E+01 (Ha) +Free energy per atom : -4.1753660703E+00 (Ha/atom) +Total free energy : -3.3402928562E+01 (Ha) +Band structure energy : -5.9084335597E-03 (Ha) +Exchange correlation energy : -1.2457683365E+01 (Ha) Self and correction energy : -5.7507934627E+01 (Ha) --Entropy*kb*T : -4.4876863687E-03 (Ha) -Fermi level : 1.8743325976E-01 (Ha) -DFT-D3 correction : -4.0051643789E-02 (Ha) -RMS force : 9.3562363394E-05 (Ha/Bohr) -Maximum force : 7.4849890715E-04 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 1.2237634433E+01 (GPa) -Maximum stress : 1.2238184497E+01 (GPa) -Time for stress calculation : 0.061 (sec) -Relax step time : 3.516 (sec) +-Entropy*kb*T : -4.4875450053E-03 (Ha) +Fermi level : 1.8743388217E-01 (Ha) +DFT-D3 correction : -4.0051643792E-02 (Ha) +RMS force : 9.3888928464E-05 (Ha/Bohr) +Maximum force : 7.5111142771E-04 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.2237339338E+01 (GPa) +Maximum stress : 1.2237885118E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 2.123 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703594818E+00 2.464E-04 0.169 -2 -4.1703597843E+00 1.622E-04 0.145 -3 -4.1703599368E+00 9.620E-05 0.147 -4 -4.1703600309E+00 3.011E-05 0.154 -5 -4.1703600604E+00 1.605E-05 0.147 -6 -4.1703600607E+00 8.331E-06 0.150 -Total number of SCF: 6 +1 -4.1703594739E+00 2.434E-04 0.149 +2 -4.1703597902E+00 1.604E-04 0.134 +3 -4.1703599402E+00 9.595E-05 0.135 +4 -4.1703600181E+00 2.910E-05 0.136 +5 -4.1703600227E+00 1.511E-05 0.133 +6 -4.1703600235E+00 7.958E-06 0.151 +7 -4.1703600249E+00 2.570E-06 0.128 +8 -4.1703600296E+00 1.669E-06 0.137 +9 -4.1703600283E+00 1.173E-06 0.126 +10 -4.1703600271E+00 3.288E-07 0.119 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753665157E+00 (Ha/atom) -Total free energy : -3.3402932126E+01 (Ha) -Band structure energy : -5.8653626429E-03 (Ha) -Exchange correlation energy : -1.2457702015E+01 (Ha) +Free energy per atom : -4.1753664821E+00 (Ha/atom) +Total free energy : -3.3402931857E+01 (Ha) +Band structure energy : -5.8452415949E-03 (Ha) +Exchange correlation energy : -1.2457715250E+01 (Ha) Self and correction energy : -5.7507934636E+01 (Ha) --Entropy*kb*T : -4.4833991959E-03 (Ha) -Fermi level : 1.8743455032E-01 (Ha) -DFT-D3 correction : -4.0051639826E-02 (Ha) -RMS force : 3.6405966679E-05 (Ha/Bohr) -Maximum force : 2.9124773343E-04 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 1.2238306926E+01 (GPa) -Maximum stress : 1.2238343548E+01 (GPa) -Time for stress calculation : 0.062 (sec) -Relax step time : 3.305 (sec) +-Entropy*kb*T : -4.4831127259E-03 (Ha) +Fermi level : 1.8743542915E-01 (Ha) +DFT-D3 correction : -4.0051639805E-02 (Ha) +RMS force : 3.6219307632E-05 (Ha/Bohr) +Maximum force : 2.8975446105E-04 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : 1.2238064496E+01 (GPa) +Maximum stress : 1.2238105265E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 1.928 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 30.088 sec +Total walltime : 19.774 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.inpt b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.inpt index 0d24d2c9..3e13d4ff 100644 --- a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.inpt +++ b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.inpt @@ -11,7 +11,7 @@ FD_ORDER: 12 BC: P P P EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 RELAX_FLAG: 1 RELAX_METHOD: LBFGS diff --git a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt index f101a520..05f1172f 100644 --- a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt +++ b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.339937344490193E+01 +:E(Ha): -3.339937337378608E+01 :R(Bohr): 0.100000000000000 0.210000000000000 0.170000000000000 2.550000000000000 2.550000000000000 2.550000000000000 @@ -10,7 +10,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014820334827760 -0.015180558128225 -0.014325260097345 + -0.014817195299529 -0.015181974537972 -0.014325163698459 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1665736522E+01 -2.1629951523E+00 -2.4959031303E+00 - -2.1629951523E+00 -1.1971715178E+01 -1.7413697974E+00 - -2.4959031303E+00 -1.7413697974E+00 -1.1843716410E+01 + -1.1665762067E+01 -2.1630723886E+00 -2.4959281343E+00 + -2.1630723886E+00 -1.1971794646E+01 -1.7413027023E+00 + -2.4959281343E+00 -1.7413027023E+00 -1.1843870277E+01 :RELAXSTEP: 2 -:E(Ha): -3.339950002642641E+01 +:E(Ha): -3.339949974941236E+01 :R(Bohr): - 0.097105281323962 0.207034922244527 0.167201979683670 + 0.097105777929495 0.207034526110145 0.167201885775171 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -40,7 +40,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.014404951294054 -0.014903140799078 -0.013998812566460 + -0.014403873695548 -0.014905857012494 -0.014000510755841 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1679942487E+01 -2.1128881784E+00 -2.4459613142E+00 - -2.1128881784E+00 -1.1979121287E+01 -1.6872762440E+00 - -2.4459613142E+00 -1.6872762440E+00 -1.1854049343E+01 + -1.1679848167E+01 -2.1129099373E+00 -2.4459704516E+00 + -2.1129099373E+00 -1.1978985934E+01 -1.6872204043E+00 + -2.4459704516E+00 -1.6872204043E+00 -1.1853951259E+01 :RELAXSTEP: 3 -:E(Ha): -3.340156218635293E+01 +:E(Ha): -3.340156968809429E+01 :R(Bohr): - 0.035826166823457 0.143636493967937 0.107650592065627 + 0.035518754521793 0.143301159368384 0.107339531948345 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -70,7 +70,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - -0.006244480035272 -0.009532538053393 -0.007753890966298 + -0.006202635104160 -0.009507611658601 -0.007724591849936 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.1961238505E+01 -1.1610998005E+00 -1.4924720763E+00 - -1.1610998005E+00 -1.2120058065E+01 -6.5128065937E-01 - -1.4924720763E+00 -6.5128065937E-01 -1.2049607235E+01 + -1.1962716409E+01 -1.1566651577E+00 -1.4879484351E+00 + -1.1566651577E+00 -1.2120684957E+01 -6.4656073491E-01 + -1.4879484351E+00 -6.4656073491E-01 -1.2050554990E+01 :RELAXSTEP: 4 -:E(Ha): -3.340260061256856E+01 +:E(Ha): -3.340260062471427E+01 :R(Bohr): - 10.176599725706367 0.050881603275189 0.032822789184436 + 10.176599057665930 0.050826586544876 0.032776544952353 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -100,7 +100,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001132066260211 -0.003199401053644 -0.001882890663399 + 0.001132545976160 -0.003197443439073 -0.001881861681588 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2212142422E+01 -2.9202186529E-01 -4.7234372664E-01 - -2.9202186529E-01 -1.2227224070E+01 1.9357033196E-01 - -4.7234372664E-01 1.9357033196E-01 -1.2216096803E+01 + -1.2212561077E+01 -2.9150631358E-01 -4.7171099140E-01 + -2.9150631358E-01 -1.2227571463E+01 1.9343369307E-01 + -4.7171099140E-01 1.9343369307E-01 -1.2216489421E+01 :RELAXSTEP: 5 -:E(Ha): -3.340270155052903E+01 +:E(Ha): -3.340270174426466E+01 :R(Bohr): - 10.176715516386729 0.014700050076636 0.008582318153716 + 10.176734968835449 0.014613736727319 0.008514267976542 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -130,7 +130,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.001545590425926 -0.000947108772733 -0.000498107981658 + 0.001547363246553 -0.000940910230634 -0.000490632516568 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2244743302E+01 -7.5731394073E-02 -1.3647741591E-01 - -7.5731394073E-02 -1.2242289439E+01 2.1935472336E-01 - -1.3647741591E-01 2.1935472336E-01 -1.2241269716E+01 + -1.2244494952E+01 -7.4978382968E-02 -1.3557173282E-01 + -7.4978382968E-02 -1.2242108998E+01 2.1922700637E-01 + -1.3557173282E-01 2.1922700637E-01 -1.2241079663E+01 :RELAXSTEP: 6 -:E(Ha): -3.340272299188105E+01 +:E(Ha): -3.340272283411313E+01 :R(Bohr): - 10.189124632024123 10.198382209973248 10.197822415106343 + 10.189142967576419 10.198419292037503 10.197882693295364 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -160,13 +160,13 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000738910892590 0.000098537546450 0.000146155726391 + 0.000738583175697 0.000101981447012 0.000139893082751 -0.000000000000000 -0.000000000000000 -0.000000000000000 - 0.000000000000000 -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 - 0.000000000000000 -0.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 :CELL: 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 :VOLUME: 1.0612080000E+03 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2248234876E+01 2.0601444034E-02 1.4951194496E-02 - 2.0601444034E-02 -1.2247384346E+01 1.0353760200E-01 - 1.4951194496E-02 1.0353760200E-01 -1.2247414819E+01 + -1.2247963751E+01 1.9830283199E-02 1.4627288512E-02 + 1.9830283199E-02 -1.2247120431E+01 1.0319696509E-01 + 1.4627288512E-02 1.0319696509E-01 -1.2247134612E+01 :RELAXSTEP: 7 -:E(Ha): -3.340272612340127E+01 +:E(Ha): -3.340272599654891E+01 :R(Bohr): - 10.196477648327891 10.198085302874670 10.198215574356501 + 10.196510156575128 10.198150440062973 10.198220977217369 2.550000000000000 2.550000000000000 2.550000000000000 0.000000000000000 5.100000000000000 5.100000000000000 2.550000000000000 7.650000000000000 7.650000000000000 @@ -190,7 +190,7 @@ 5.100000000000000 5.100000000000000 0.000000000000000 7.650000000000000 7.650000000000000 2.550000000000000 :F(Ha/Bohr): - 0.000239004042919 0.000130385685502 0.000117902249296 + 0.000235981554270 0.000124050008723 0.000119366133062 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 @@ -205,6 +205,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.2248365613E+01 1.6830080895E-02 1.8134382069E-02 - 1.6830080895E-02 -1.2248319697E+01 3.3442249903E-02 - 1.8134382069E-02 3.3442249903E-02 -1.2248305413E+01 + -1.2248186307E+01 1.6795958420E-02 1.7463652729E-02 + 1.6795958420E-02 -1.2248126111E+01 3.3114104564E-02 + 1.7463652729E-02 3.3114104564E-02 -1.2248121941E+01 diff --git a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout index 70a95f66..1524bfa6 100644 --- a/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout +++ b/tests/Si8_atom_geopt_d3/standard/Si8_atom_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:38:08 2023 * +* Start time: Tue Sep 5 11:54:25 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,11 +37,11 @@ TWTIME: 1E+09 MAXIT_SCF: 100 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 1.16E-04 @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -77,6 +78,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.199999999999999 0.000000000000000 0.000000000000000 0.000000000000000 10.199999999999999 Volume: 1.0612080000E+03 (Bohr^3) +Density: 2.1172475142E-01 (amu/Bohr^3), 2.3725606886E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -99,246 +101,272 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 7.82 7.82 7.82 (x, y, z dir) +Atomic mass : 28.0855 +Pseudocharge radii of atom type 1 : 8.16 8.16 8.16 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 35.43 MB -Estimated memory per processor : 755.86 kB +Estimated total memory usage : 41.72 MB +Estimated memory per processor : 890.07 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1644257151E+00 2.192E-01 0.089 -2 -4.1696229261E+00 1.732E-01 0.020 -3 -4.1685962089E+00 7.920E-02 0.019 -4 -4.1690357888E+00 3.882E-02 0.019 -5 -4.1695202480E+00 2.578E-02 0.018 -6 -4.1697782244E+00 1.214E-02 0.019 -7 -4.1698559417E+00 1.211E-02 0.020 -8 -4.1698927423E+00 7.600E-03 0.019 -9 -4.1699095486E+00 1.625E-03 0.018 -10 -4.1699124628E+00 1.102E-03 0.019 -11 -4.1699136976E+00 4.708E-04 0.017 -12 -4.1699139852E+00 2.068E-04 0.018 -13 -4.1699140939E+00 1.598E-04 0.017 -14 -4.1699141666E+00 1.059E-04 0.017 -15 -4.1699141864E+00 7.492E-05 0.018 -16 -4.1699141914E+00 1.656E-05 0.016 -17 -4.1699141696E+00 1.873E-05 0.017 -18 -4.1699141928E+00 5.500E-06 0.016 -Total number of SCF: 18 +1 -4.1644257763E+00 2.192E-01 0.073 +2 -4.1696228626E+00 1.732E-01 0.028 +3 -4.1685960745E+00 7.920E-02 0.021 +4 -4.1690356931E+00 3.882E-02 0.020 +5 -4.1695202553E+00 2.578E-02 0.019 +6 -4.1697782568E+00 1.214E-02 0.020 +7 -4.1698559557E+00 1.211E-02 0.019 +8 -4.1698927451E+00 7.600E-03 0.018 +9 -4.1699095670E+00 1.625E-03 0.018 +10 -4.1699124895E+00 1.102E-03 0.018 +11 -4.1699137210E+00 4.710E-04 0.018 +12 -4.1699140382E+00 2.065E-04 0.018 +13 -4.1699141360E+00 1.603E-04 0.018 +14 -4.1699141679E+00 1.062E-04 0.018 +15 -4.1699141780E+00 7.532E-05 0.018 +16 -4.1699141817E+00 1.700E-05 0.017 +17 -4.1699141834E+00 1.895E-05 0.017 +18 -4.1699141818E+00 5.473E-06 0.016 +19 -4.1699141833E+00 4.154E-06 0.019 +20 -4.1699141824E+00 2.757E-06 0.017 +21 -4.1699141819E+00 1.220E-06 0.016 +22 -4.1699141840E+00 7.311E-07 0.016 +Total number of SCF: 22 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1749216806E+00 (Ha/atom) -Total free energy : -3.3399373445E+01 (Ha) -Band structure energy : -5.0717806902E-02 (Ha) -Exchange correlation energy : -1.2436134105E+01 (Ha) +Free energy per atom : -4.1749216717E+00 (Ha/atom) +Total free energy : -3.3399373374E+01 (Ha) +Band structure energy : -5.0718495269E-02 (Ha) +Exchange correlation energy : -1.2436133897E+01 (Ha) Self and correction energy : -5.7507779605E+01 (Ha) --Entropy*kb*T : -7.0893041872E-03 (Ha) -Fermi level : 1.8600001808E-01 (Ha) +-Entropy*kb*T : -7.0891525840E-03 (Ha) +Fermi level : 1.8600015435E-01 (Ha) DFT-D3 correction : -4.0059902164E-02 (Ha) -RMS force : 3.1998651005E-03 (Ha/Bohr) -Maximum force : 2.5598920804E-02 (Ha/Bohr) -Time for force calculation : 0.048 (sec) -Pressure : 1.1827056037E+01 (GPa) -Maximum stress : 1.1971715178E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.913 (sec) +RMS force : 3.1997361766E-03 (Ha/Bohr) +Maximum force : 2.5597889413E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 1.1827142330E+01 (GPa) +Maximum stress : 1.1971794646E+01 (GPa) +Time for stress calculation : 0.045 (sec) +Relax step time : 1.028 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1699324448E+00 2.908E-03 0.021 -2 -4.1699306834E+00 1.399E-03 0.018 -3 -4.1699300531E+00 4.838E-04 0.017 -4 -4.1699299938E+00 2.075E-04 0.017 -5 -4.1699300792E+00 1.132E-04 0.017 -6 -4.1699300420E+00 3.134E-05 0.017 -7 -4.1699299840E+00 1.916E-05 0.016 -8 -4.1699300511E+00 8.278E-06 0.017 -Total number of SCF: 8 +1 -4.1699324509E+00 2.909E-03 0.021 +2 -4.1699306909E+00 1.399E-03 0.020 +3 -4.1699300587E+00 4.844E-04 0.018 +4 -4.1699300145E+00 2.085E-04 0.018 +5 -4.1699300134E+00 1.133E-04 0.017 +6 -4.1699300142E+00 3.053E-05 0.017 +7 -4.1699300137E+00 1.863E-05 0.017 +8 -4.1699300117E+00 8.285E-06 0.018 +9 -4.1699300129E+00 2.615E-06 0.016 +10 -4.1699300155E+00 1.687E-06 0.016 +11 -4.1699300165E+00 7.402E-07 0.016 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1749375033E+00 (Ha/atom) -Total free energy : -3.3399500026E+01 (Ha) -Band structure energy : -4.9378063087E-02 (Ha) -Exchange correlation energy : -1.2436739751E+01 (Ha) +Free energy per atom : -4.1749374687E+00 (Ha/atom) +Total free energy : -3.3399499749E+01 (Ha) +Band structure energy : -4.9368257930E-02 (Ha) +Exchange correlation energy : -1.2436745602E+01 (Ha) Self and correction energy : -5.7507779732E+01 (Ha) --Entropy*kb*T : -7.0276535871E-03 (Ha) -Fermi level : 1.8604686153E-01 (Ha) -DFT-D3 correction : -4.0059617513E-02 (Ha) -RMS force : 3.1264321237E-03 (Ha/Bohr) -Maximum force : 2.5011456989E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 1.1837704372E+01 (GPa) -Maximum stress : 1.1979121287E+01 (GPa) -Time for stress calculation : 0.052 (sec) -Relax step time : 2.533 (sec) +-Entropy*kb*T : -7.0274049073E-03 (Ha) +Fermi level : 1.8604750532E-01 (Ha) +DFT-D3 correction : -4.0059617495E-02 (Ha) +RMS force : 3.1266756811E-03 (Ha/Bohr) +Maximum force : 2.5013405449E-02 (Ha/Bohr) +Time for force calculation : 0.054 (sec) +Pressure : 1.1837595120E+01 (GPa) +Maximum stress : 1.1978985934E+01 (GPa) +Time for stress calculation : 0.046 (sec) +Relax step time : 0.741 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1711812856E+00 5.509E-02 0.022 -2 -4.1705093855E+00 2.941E-02 0.019 -3 -4.1702043399E+00 9.899E-03 0.018 -4 -4.1701859023E+00 4.360E-03 0.018 -5 -4.1701870128E+00 2.234E-03 0.018 -6 -4.1701881999E+00 5.349E-04 0.018 -7 -4.1701882989E+00 3.317E-04 0.018 -8 -4.1701883672E+00 1.304E-04 0.017 -9 -4.1701883502E+00 6.544E-05 0.017 -10 -4.1701883607E+00 3.142E-05 0.018 -11 -4.1701884036E+00 1.642E-05 0.017 -12 -4.1701884041E+00 8.625E-06 0.016 -Total number of SCF: 12 +1 -4.1711918322E+00 5.533E-02 0.023 +2 -4.1705138701E+00 2.957E-02 0.020 +3 -4.1702054622E+00 9.956E-03 0.019 +4 -4.1701868688E+00 4.395E-03 0.018 +5 -4.1701879492E+00 2.245E-03 0.019 +6 -4.1701891398E+00 5.368E-04 0.018 +7 -4.1701892713E+00 3.328E-04 0.018 +8 -4.1701893306E+00 1.304E-04 0.017 +9 -4.1701893428E+00 6.533E-05 0.017 +10 -4.1701893375E+00 3.171E-05 0.017 +11 -4.1701893389E+00 1.701E-05 0.017 +12 -4.1701893419E+00 8.795E-06 0.017 +13 -4.1701893427E+00 3.498E-06 0.016 +14 -4.1701893439E+00 2.210E-06 0.016 +15 -4.1701893441E+00 8.220E-07 0.016 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1751952733E+00 (Ha/atom) -Total free energy : -3.3401562186E+01 (Ha) -Band structure energy : -2.5187871385E-02 (Ha) -Exchange correlation energy : -1.2448045843E+01 (Ha) -Self and correction energy : -5.7507779037E+01 (Ha) --Entropy*kb*T : -5.7664473407E-03 (Ha) -Fermi level : 1.8687635489E-01 (Ha) -DFT-D3 correction : -4.0054953502E-02 (Ha) -RMS force : 1.7229409712E-03 (Ha/Bohr) -Maximum force : 1.3783527769E-02 (Ha/Bohr) -Time for force calculation : 0.047 (sec) -Pressure : 1.2043634602E+01 (GPa) -Maximum stress : 1.2120058065E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.607 (sec) +Free energy per atom : -4.1751962110E+00 (Ha/atom) +Total free energy : -3.3401569688E+01 (Ha) +Band structure energy : -2.5082462092E-02 (Ha) +Exchange correlation energy : -1.2448097082E+01 (Ha) +Self and correction energy : -5.7507779014E+01 (Ha) +-Entropy*kb*T : -5.7602240619E-03 (Ha) +Fermi level : 1.8688006020E-01 (Ha) +DFT-D3 correction : -4.0054935306E-02 (Ha) +RMS force : 1.7163582492E-03 (Ha/Bohr) +Maximum force : 1.3730865994E-02 (Ha/Bohr) +Time for force calculation : 0.030 (sec) +Pressure : 1.2044652119E+01 (GPa) +Maximum stress : 1.2120684957E+01 (GPa) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.796 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1694403750E+00 1.091E-01 0.023 -2 -4.1696964242E+00 7.721E-02 0.018 -3 -4.1702431093E+00 1.403E-02 0.018 -4 -4.1702867998E+00 7.277E-03 0.018 -5 -4.1703043102E+00 3.408E-03 0.018 -6 -4.1703174539E+00 1.486E-03 0.018 -7 -4.1703179889E+00 7.620E-04 0.017 -8 -4.1703184480E+00 2.071E-04 0.017 -9 -4.1703184553E+00 1.033E-04 0.017 -10 -4.1703184727E+00 4.151E-05 0.017 -11 -4.1703185628E+00 1.831E-05 0.016 -12 -4.1703185682E+00 8.057E-06 0.015 -Total number of SCF: 12 +1 -4.1694738658E+00 1.101E-01 0.022 +2 -4.1697100457E+00 7.795E-02 0.019 +3 -4.1702430544E+00 1.398E-02 0.019 +4 -4.1702857746E+00 7.348E-03 0.019 +5 -4.1703040847E+00 3.391E-03 0.018 +6 -4.1703174481E+00 1.518E-03 0.018 +7 -4.1703180480E+00 7.492E-04 0.018 +8 -4.1703185452E+00 2.085E-04 0.017 +9 -4.1703185596E+00 1.034E-04 0.018 +10 -4.1703185696E+00 4.228E-05 0.016 +11 -4.1703185762E+00 1.856E-05 0.018 +12 -4.1703185780E+00 8.426E-06 0.017 +13 -4.1703185780E+00 3.398E-06 0.016 +14 -4.1703185750E+00 1.672E-06 0.015 +15 -4.1703185735E+00 1.105E-06 0.015 +16 -4.1703185698E+00 5.861E-07 0.015 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753250766E+00 (Ha/atom) -Total free energy : -3.3402600613E+01 (Ha) -Band structure energy : -8.2403068296E-03 (Ha) -Exchange correlation energy : -1.2456392907E+01 (Ha) -Self and correction energy : -5.7507772002E+01 (Ha) --Entropy*kb*T : -4.6883102538E-03 (Ha) -Fermi level : 1.8738598402E-01 (Ha) -DFT-D3 correction : -4.0052067038E-02 (Ha) -RMS force : 4.8513880697E-04 (Ha/Bohr) -Maximum force : 3.8811104558E-03 (Ha/Bohr) -Time for force calculation : 0.038 (sec) -Pressure : 1.2218487765E+01 (GPa) -Maximum stress : 1.2227224070E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.586 (sec) +Free energy per atom : -4.1753250781E+00 (Ha/atom) +Total free energy : -3.3402600625E+01 (Ha) +Band structure energy : -8.2574551790E-03 (Ha) +Exchange correlation energy : -1.2456381763E+01 (Ha) +Self and correction energy : -5.7507771997E+01 (Ha) +-Entropy*kb*T : -4.6881661346E-03 (Ha) +Fermi level : 1.8738512160E-01 (Ha) +DFT-D3 correction : -4.0052066130E-02 (Ha) +RMS force : 4.8489219683E-04 (Ha/Bohr) +Maximum force : 3.8791375746E-03 (Ha/Bohr) +Time for force calculation : 0.030 (sec) +Pressure : 1.2218873987E+01 (GPa) +Maximum stress : 1.2227571463E+01 (GPa) +Time for stress calculation : 0.046 (sec) +Relax step time : 0.805 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703282769E+00 3.361E-03 0.021 -2 -4.1703303420E+00 2.296E-03 0.018 -3 -4.1703309734E+00 8.716E-04 0.018 -4 -4.1703311444E+00 3.851E-04 0.017 -5 -4.1703311823E+00 1.442E-04 0.018 -6 -4.1703311907E+00 6.876E-05 0.016 -7 -4.1703312262E+00 3.051E-05 0.017 -8 -4.1703312295E+00 8.339E-06 0.016 -Total number of SCF: 8 +1 -4.1703282990E+00 3.349E-03 0.020 +2 -4.1703303750E+00 2.287E-03 0.017 +3 -4.1703310254E+00 8.691E-04 0.018 +4 -4.1703311891E+00 3.838E-04 0.018 +5 -4.1703312366E+00 1.434E-04 0.017 +6 -4.1703312500E+00 6.866E-05 0.017 +7 -4.1703312489E+00 3.032E-05 0.016 +8 -4.1703312532E+00 8.237E-06 0.016 +9 -4.1703312516E+00 5.275E-06 0.016 +10 -4.1703312549E+00 2.309E-06 0.016 +11 -4.1703312581E+00 1.088E-06 0.015 +12 -4.1703312538E+00 2.773E-07 0.016 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753376938E+00 (Ha/atom) -Total free energy : -3.3402701551E+01 (Ha) -Band structure energy : -6.1820806084E-03 (Ha) -Exchange correlation energy : -1.2457435541E+01 (Ha) -Self and correction energy : -5.7507769983E+01 (Ha) --Entropy*kb*T : -4.5436284477E-03 (Ha) -Fermi level : 1.8743736182E-01 (Ha) -DFT-D3 correction : -4.0051714739E-02 (Ha) -RMS force : 2.3498591559E-04 (Ha/Bohr) -Maximum force : 1.8798873247E-03 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 1.2242767486E+01 (GPa) -Maximum stress : 1.2244743302E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.520 (sec) +Free energy per atom : -4.1753377180E+00 (Ha/atom) +Total free energy : -3.3402701744E+01 (Ha) +Band structure energy : -6.1711045859E-03 (Ha) +Exchange correlation energy : -1.2457441417E+01 (Ha) +Self and correction energy : -5.7507769980E+01 (Ha) +-Entropy*kb*T : -4.5434125241E-03 (Ha) +Fermi level : 1.8743774364E-01 (Ha) +DFT-D3 correction : -4.0051714059E-02 (Ha) +RMS force : 2.3453295828E-04 (Ha/Bohr) +Maximum force : 1.8762636662E-03 (Ha/Bohr) +Time for force calculation : 0.029 (sec) +Pressure : 1.2242561204E+01 (GPa) +Maximum stress : 1.2244494952E+01 (GPa) +Time for stress calculation : 0.045 (sec) +Relax step time : 0.726 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703330312E+00 7.937E-04 0.021 -2 -4.1703336587E+00 5.266E-04 0.017 -3 -4.1703338094E+00 2.937E-04 0.017 -4 -4.1703338703E+00 9.391E-05 0.016 -5 -4.1703338697E+00 4.703E-05 0.016 -6 -4.1703339004E+00 2.887E-05 0.021 -7 -4.1703339185E+00 7.465E-06 0.014 -Total number of SCF: 7 +1 -4.1703330429E+00 7.892E-04 0.020 +2 -4.1703336788E+00 5.245E-04 0.017 +3 -4.1703338294E+00 2.925E-04 0.017 +4 -4.1703338907E+00 9.275E-05 0.016 +5 -4.1703338947E+00 4.647E-05 0.016 +6 -4.1703338937E+00 2.845E-05 0.016 +7 -4.1703338933E+00 7.483E-06 0.015 +8 -4.1703338952E+00 4.206E-06 0.015 +9 -4.1703338990E+00 1.791E-06 0.015 +10 -4.1703338984E+00 1.009E-06 0.015 +11 -4.1703338988E+00 5.017E-07 0.015 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753403740E+00 (Ha/atom) -Total free energy : -3.3402722992E+01 (Ha) -Band structure energy : -5.7533058315E-03 (Ha) -Exchange correlation energy : -1.2457650847E+01 (Ha) +Free energy per atom : -4.1753403543E+00 (Ha/atom) +Total free energy : -3.3402722834E+01 (Ha) +Band structure energy : -5.7405336894E-03 (Ha) +Exchange correlation energy : -1.2457658864E+01 (Ha) Self and correction energy : -5.7507769547E+01 (Ha) --Entropy*kb*T : -4.5134933847E-03 (Ha) -Fermi level : 1.8744780190E-01 (Ha) -DFT-D3 correction : -4.0051644130E-02 (Ha) -RMS force : 9.4955618877E-05 (Ha/Bohr) -Maximum force : 7.5964495102E-04 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 1.2247678014E+01 (GPa) -Maximum stress : 1.2248234876E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.507 (sec) +-Entropy*kb*T : -4.5133156421E-03 (Ha) +Fermi level : 1.8744834466E-01 (Ha) +DFT-D3 correction : -4.0051644053E-02 (Ha) +RMS force : 9.4825118438E-05 (Ha/Bohr) +Maximum force : 7.5860094751E-04 (Ha/Bohr) +Time for force calculation : 0.030 (sec) +Pressure : 1.2247406264E+01 (GPa) +Maximum stress : 1.2247963751E+01 (GPa) +Time for stress calculation : 0.046 (sec) +Relax step time : 0.700 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1703341715E+00 2.300E-04 0.019 -2 -4.1703342201E+00 1.574E-04 0.016 -3 -4.1703342378E+00 8.689E-05 0.015 -4 -4.1703342844E+00 2.518E-05 0.015 -5 -4.1703342999E+00 1.321E-05 0.015 -6 -4.1703343104E+00 8.038E-06 0.015 -Total number of SCF: 6 +1 -4.1703341726E+00 2.253E-04 0.018 +2 -4.1703342531E+00 1.542E-04 0.016 +3 -4.1703342811E+00 8.602E-05 0.019 +4 -4.1703342916E+00 2.353E-05 0.017 +5 -4.1703342912E+00 1.251E-05 0.016 +6 -4.1703342916E+00 7.855E-06 0.015 +7 -4.1703342912E+00 2.447E-06 0.016 +8 -4.1703342951E+00 1.313E-06 0.015 +9 -4.1703342946E+00 5.270E-07 0.015 +Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1753407654E+00 (Ha/atom) -Total free energy : -3.3402726123E+01 (Ha) -Band structure energy : -5.6958201366E-03 (Ha) -Exchange correlation energy : -1.2457678223E+01 (Ha) +Free energy per atom : -4.1753407496E+00 (Ha/atom) +Total free energy : -3.3402725997E+01 (Ha) +Band structure energy : -5.6762852904E-03 (Ha) +Exchange correlation energy : -1.2457691119E+01 (Ha) Self and correction energy : -5.7507769486E+01 (Ha) --Entropy*kb*T : -4.5091279410E-03 (Ha) -Fermi level : 1.8744904625E-01 (Ha) -DFT-D3 correction : -4.0051639896E-02 (Ha) -RMS force : 3.7086111767E-05 (Ha/Bohr) -Maximum force : 2.9668889414E-04 (Ha/Bohr) -Time for force calculation : 0.028 (sec) -Pressure : 1.2248330241E+01 (GPa) -Maximum stress : 1.2248365613E+01 (GPa) -Time for stress calculation : 0.051 (sec) -Relax step time : 2.472 (sec) +-Entropy*kb*T : -4.5088014250E-03 (Ha) +Fermi level : 1.8744991905E-01 (Ha) +DFT-D3 correction : -4.0051639847E-02 (Ha) +RMS force : 3.6512834289E-05 (Ha/Bohr) +Maximum force : 2.9210267432E-04 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 1.2248144786E+01 (GPa) +Maximum stress : 1.2248186307E+01 (GPa) +Time for stress calculation : 0.046 (sec) +Relax step time : 0.672 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.181 sec +Total walltime : 5.524 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refgeopt b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refgeopt index 6cc5e2e1..93891d85 100644 --- a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refgeopt +++ b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refgeopt @@ -6,9 +6,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.6306756727E+01 8.7295729116E-06 -7.3692671377E-05 - 8.7295729116E-06 -5.6306772233E+01 6.0587757067E-05 - -7.3692671377E-05 6.0587757067E-05 -5.6306743016E+01 + -5.6306756727E+01 8.7217136301E-06 -7.3687046153E-05 + 8.7217136301E-06 -5.6306772233E+01 6.0581941782E-05 + -7.3687046153E-05 6.0581941782E-05 -5.6306743015E+01 :RELAXSTEP: 2 :CELL: 1.1286000000E+01 1.1286000000E+01 1.1286000000E+01 :VOLUME: 1.4375406617E+03 @@ -17,9 +17,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 9.9963465737E+00 -2.5925524823E-12 1.8708837930E-11 - -2.5925524823E-12 9.9963465737E+00 1.3956870617E-12 - 1.8708837930E-11 1.3956870617E-12 9.9963465737E+00 + 9.9963465734E+00 -3.4684763488E-12 1.3907262241E-11 + -3.4684763488E-12 9.9963465734E+00 1.4944304067E-12 + 1.3907262241E-11 1.4944304067E-12 9.9963465735E+00 :RELAXSTEP: 3 :CELL: 1.1033362178E+01 1.1033362178E+01 1.1033362178E+01 :VOLUME: 1.3431472378E+03 @@ -28,20 +28,20 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 7.0793775813E+00 4.2787528288E-12 -9.9247039737E-13 - 4.2787528288E-12 7.0793775813E+00 -6.0318810648E-13 - -9.9247039737E-13 -6.0318810648E-13 7.0793775812E+00 + 7.0793775799E+00 3.3242246275E-12 3.2360354020E-13 + 3.3242246275E-12 7.0793775799E+00 -2.3441446287E-13 + 3.2360354020E-13 -2.3441446287E-13 7.0793775798E+00 :RELAXSTEP: 4 :CELL: 1.0445351854E+01 1.0445351854E+01 1.0445351854E+01 -:VOLUME: 1.1396440347E+03 +:VOLUME: 1.1396440349E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.0743766978E+00 1.8627554880E-11 1.4057220986E-11 - 1.8627554880E-11 -5.0743766978E+00 1.2447998468E-11 - 1.4057220986E-11 1.2447998468E-11 -5.0743766978E+00 + -5.0743766870E+00 2.1061668848E-11 2.3334475474E-11 + 2.1061668848E-11 -5.0743766870E+00 1.5827737985E-11 + 2.3334475474E-11 1.5827737985E-11 -5.0743766871E+00 :RELAXSTEP: 5 :CELL: 1.0698738337E+01 1.0698738337E+01 1.0698738337E+01 :VOLUME: 1.2246097077E+03 @@ -50,31 +50,31 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.2684149079E+00 -6.6364968380E-12 1.2537748825E-13 - -6.6364968380E-12 1.2684149079E+00 3.9925198986E-13 - 1.2537748825E-13 3.9925198986E-13 1.2684149079E+00 + 1.2684149030E+00 5.8258793942E-12 -4.9264141235E-12 + 5.8258793942E-12 1.2684149030E+00 1.0657360899E-12 + -4.9264141235E-12 1.0657360899E-12 1.2684149029E+00 :RELAXSTEP: 6 :CELL: 1.0649026763E+01 1.0649026763E+01 1.0649026763E+01 -:VOLUME: 1.2076184942E+03 +:VOLUME: 1.2076184943E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.7288470852E-01 -4.9388596042E-12 -8.8386567444E-12 - -4.9388596042E-12 1.7288470852E-01 -8.4954408972E-12 - -8.8386567444E-12 -8.4954408972E-12 1.7288470846E-01 + 1.7288471307E-01 2.6372725898E-12 -3.8460494946E-12 + 2.6372725898E-12 1.7288471306E-01 -2.4216340677E-12 + -3.8460494946E-12 -2.4216340677E-12 1.7288471309E-01 :RELAXSTEP: 7 :CELL: 1.0641399361E+01 1.0641399361E+01 1.0641399361E+01 -:VOLUME: 1.2050254697E+03 +:VOLUME: 1.2050254696E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.5008323758E-03 -2.5797294246E-12 1.0707841603E-12 - -2.5797294246E-12 -1.5008323777E-03 1.4381632053E-12 - 1.0707841603E-12 1.4381632053E-12 -1.5008324416E-03 + -1.5008327771E-03 6.9680653516E-13 3.0350416238E-12 + 6.9680653516E-13 -1.5008327839E-03 6.1008877068E-12 + 3.0350416238E-12 6.1008877068E-12 -1.5008328284E-03 :RELAXSTEP: 8 :CELL: 1.0641465052E+01 1.0641465052E+01 1.0641465052E+01 :VOLUME: 1.2050477863E+03 @@ -83,9 +83,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.1984294118E-04 -3.6783504894E-12 2.0418515940E-12 - -3.6783504894E-12 1.1984294230E-04 2.3299069510E-12 - 2.0418515940E-12 2.3299069510E-12 1.1984293398E-04 + 1.1983906530E-04 -9.7416162992E-12 -7.5378660188E-12 + -9.7416162992E-12 1.1983906020E-04 -7.8723053828E-12 + -7.5378660188E-12 -7.8723053828E-12 1.1983908995E-04 :RELAXSTEP: 9 :CELL: 1.0641460194E+01 1.0641460194E+01 1.0641460194E+01 :VOLUME: 1.2050461361E+03 @@ -94,6 +94,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 4.8652631058E-05 2.7065418354E-12 6.7121051675E-12 - 2.7065418354E-12 4.8652631160E-05 5.9586549030E-12 - 6.7121051675E-12 5.9586549030E-12 4.8652650044E-05 + 4.8653393913E-05 7.0797441892E-12 9.3836717583E-12 + 7.0797441892E-12 4.8653391259E-05 5.1249591656E-12 + 9.3836717583E-12 5.1249591656E-12 4.8653429282E-05 diff --git a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout index 50ef47ac..51ac143d 100644 --- a/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout +++ b/tests/Si8_cell_geopt/high_accuracy/Si8_cell_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:53:14 2023 * +* Start time: Tue Sep 5 13:31:53 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -65,6 +66,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -86,10 +88,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 1.40 GB -Estimated memory per processor : 14.94 MB +Estimated total memory usage : 1.65 GB +Estimated memory per processor : 17.58 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -103,61 +106,61 @@ Mesh spacing : 0.090556 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.9959411836E+00 2.097E-01 2.918 -2 -4.1112242983E+00 1.917E-01 1.007 -3 -4.1328613408E+00 1.885E-01 1.019 -4 -4.1360541433E+00 1.779E-01 0.983 -5 -4.1352957471E+00 1.415E-01 1.040 -6 -4.1361848711E+00 1.455E-01 1.029 -7 -4.1344666760E+00 6.344E-02 1.003 -8 -4.1343048365E+00 2.898E-02 0.967 -9 -4.1343271861E+00 2.295E-02 0.959 -10 -4.1343272115E+00 1.691E-02 0.954 -11 -4.1343390843E+00 1.635E-02 0.968 -12 -4.1343465746E+00 1.268E-02 0.956 -13 -4.1343636979E+00 1.117E-02 0.919 -14 -4.1344076862E+00 1.977E-02 0.959 -15 -4.1344721503E+00 3.127E-02 0.937 -16 -4.1345301268E+00 4.086E-02 0.938 -17 -4.1345786140E+00 4.767E-02 0.929 -18 -4.1345960215E+00 4.883E-02 0.948 -19 -4.1345770956E+00 4.281E-02 0.930 -20 -4.1345907052E+00 4.510E-02 0.894 -21 -4.1345969052E+00 4.599E-02 0.947 -22 -4.1345641167E+00 3.585E-02 0.970 -23 -4.1345558509E+00 3.198E-02 0.957 -24 -4.1345611133E+00 2.856E-02 0.952 -25 -4.1345627115E+00 2.813E-02 0.966 -26 -4.1345579739E+00 2.582E-02 0.954 -27 -4.1345598554E+00 2.553E-02 0.943 -28 -4.1345558914E+00 2.509E-02 0.968 -29 -4.1345123239E+00 1.821E-02 0.957 -30 -4.1345045421E+00 1.195E-02 0.940 -31 -4.1345018791E+00 6.508E-03 0.962 -32 -4.1345022951E+00 4.651E-03 0.934 -33 -4.1345020189E+00 3.086E-03 0.936 -34 -4.1345020001E+00 1.655E-03 0.925 -35 -4.1345021524E+00 1.910E-03 0.924 -36 -4.1345020171E+00 6.807E-04 0.939 -37 -4.1345020395E+00 6.700E-04 0.896 -38 -4.1345020491E+00 3.191E-04 0.892 -39 -4.1345020626E+00 3.084E-04 0.883 -40 -4.1345020646E+00 2.031E-04 0.888 -41 -4.1345020674E+00 1.698E-04 0.882 -42 -4.1345020708E+00 1.413E-04 0.864 -43 -4.1345020719E+00 1.030E-04 0.873 -44 -4.1345020723E+00 6.203E-05 0.871 -45 -4.1345020740E+00 5.527E-05 0.863 -46 -4.1345020716E+00 2.864E-05 0.854 -47 -4.1345020735E+00 2.240E-05 0.844 -48 -4.1345020714E+00 1.399E-05 0.830 -49 -4.1345020712E+00 1.036E-05 0.836 -50 -4.1345020714E+00 7.978E-06 0.830 -51 -4.1345020713E+00 4.456E-06 0.802 -52 -4.1345020704E+00 3.160E-06 0.800 -53 -4.1345020707E+00 1.670E-06 0.805 -54 -4.1345020717E+00 1.287E-06 0.777 -55 -4.1345020711E+00 9.079E-07 0.804 +1 -3.9959411836E+00 2.097E-01 2.417 +2 -4.1112242983E+00 1.917E-01 0.833 +3 -4.1328613408E+00 1.885E-01 0.824 +4 -4.1360541433E+00 1.779E-01 0.835 +5 -4.1352957471E+00 1.415E-01 0.850 +6 -4.1361848711E+00 1.455E-01 0.845 +7 -4.1344666760E+00 6.344E-02 0.825 +8 -4.1343048365E+00 2.898E-02 0.811 +9 -4.1343271861E+00 2.295E-02 0.823 +10 -4.1343272115E+00 1.691E-02 0.829 +11 -4.1343390843E+00 1.635E-02 0.837 +12 -4.1343465746E+00 1.268E-02 0.823 +13 -4.1343636979E+00 1.117E-02 0.778 +14 -4.1344076862E+00 1.977E-02 0.790 +15 -4.1344721503E+00 3.127E-02 0.791 +16 -4.1345301268E+00 4.086E-02 0.789 +17 -4.1345786140E+00 4.767E-02 0.785 +18 -4.1345960215E+00 4.883E-02 0.806 +19 -4.1345770956E+00 4.281E-02 0.781 +20 -4.1345907052E+00 4.510E-02 0.745 +21 -4.1345969052E+00 4.599E-02 0.833 +22 -4.1345641167E+00 3.585E-02 0.817 +23 -4.1345558509E+00 3.198E-02 0.859 +24 -4.1345611133E+00 2.856E-02 0.815 +25 -4.1345627115E+00 2.813E-02 0.789 +26 -4.1345579739E+00 2.582E-02 0.803 +27 -4.1345598554E+00 2.553E-02 0.799 +28 -4.1345558914E+00 2.509E-02 0.812 +29 -4.1345123239E+00 1.821E-02 0.802 +30 -4.1345045421E+00 1.195E-02 0.795 +31 -4.1345018791E+00 6.508E-03 0.792 +32 -4.1345022951E+00 4.651E-03 0.791 +33 -4.1345020189E+00 3.086E-03 0.782 +34 -4.1345020001E+00 1.655E-03 0.788 +35 -4.1345021524E+00 1.910E-03 0.808 +36 -4.1345020171E+00 6.807E-04 0.785 +37 -4.1345020395E+00 6.700E-04 0.815 +38 -4.1345020491E+00 3.191E-04 0.743 +39 -4.1345020626E+00 3.084E-04 0.738 +40 -4.1345020646E+00 2.031E-04 0.731 +41 -4.1345020674E+00 1.698E-04 0.745 +42 -4.1345020708E+00 1.413E-04 0.734 +43 -4.1345020719E+00 1.030E-04 0.730 +44 -4.1345020723E+00 6.203E-05 0.718 +45 -4.1345020740E+00 5.527E-05 0.726 +46 -4.1345020716E+00 2.864E-05 0.705 +47 -4.1345020735E+00 2.240E-05 0.765 +48 -4.1345020714E+00 1.399E-05 0.715 +49 -4.1345020712E+00 1.036E-05 0.848 +50 -4.1345020714E+00 7.978E-06 0.715 +51 -4.1345020713E+00 4.456E-06 0.679 +52 -4.1345020704E+00 3.160E-06 0.670 +53 -4.1345020707E+00 1.670E-06 0.672 +54 -4.1345020717E+00 1.287E-06 0.656 +55 -4.1345020711E+00 9.079E-07 0.671 Total number of SCF: 55 ==================================================================== Energy and force calculation @@ -169,12 +172,12 @@ Exchange correlation energy : -1.2921084108E+01 (Ha) Self and correction energy : -5.7507751014E+01 (Ha) -Entropy*kb*T : -1.0857854187E-02 (Ha) Fermi level : 2.6123453327E-01 (Ha) -RMS force : 4.5501609019E-07 (Ha/Bohr) -Maximum force : 6.5817461652E-07 (Ha/Bohr) -Time for force calculation : 0.101 (sec) +RMS force : 4.5499396224E-07 (Ha/Bohr) +Maximum force : 6.5813447946E-07 (Ha/Bohr) +Time for force calculation : 0.098 (sec) Pressure : 5.6306757325E+01 (GPa) Maximum stress : 5.6306772233E+01 (GPa) -Time for stress calculation : 0.182 (sec) +Time for stress calculation : 0.158 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -188,43 +191,43 @@ Mesh spacing : 0.109573 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2035194215E+00 3.409E-01 0.838 -2 -4.1904848103E+00 2.496E-01 0.779 -3 -4.1685718442E+00 6.821E-02 0.785 -4 -4.1670503757E+00 3.767E-02 0.802 -5 -4.1681489072E+00 9.628E-03 0.739 -6 -4.1681682697E+00 5.381E-03 0.802 -7 -4.1681910259E+00 2.921E-03 0.722 -8 -4.1681923660E+00 2.466E-04 0.692 -9 -4.1681924082E+00 3.395E-04 0.726 -10 -4.1681924388E+00 7.813E-05 0.694 -11 -4.1681924313E+00 7.703E-05 0.705 -12 -4.1681924280E+00 1.494E-05 0.681 -13 -4.1681924428E+00 7.861E-06 0.689 -14 -4.1681924420E+00 4.898E-06 0.680 -15 -4.1681924202E+00 1.201E-06 0.670 -16 -4.1681924213E+00 3.201E-07 0.646 +1 -4.2035194215E+00 3.409E-01 0.662 +2 -4.1904848103E+00 2.496E-01 0.638 +3 -4.1685718442E+00 6.821E-02 0.693 +4 -4.1670503757E+00 3.767E-02 0.663 +5 -4.1681489072E+00 9.628E-03 0.650 +6 -4.1681682697E+00 5.381E-03 0.648 +7 -4.1681910259E+00 2.921E-03 0.611 +8 -4.1681923660E+00 2.466E-04 0.589 +9 -4.1681924082E+00 3.395E-04 0.602 +10 -4.1681924388E+00 7.813E-05 0.582 +11 -4.1681924313E+00 7.703E-05 0.567 +12 -4.1681924280E+00 1.494E-05 0.543 +13 -4.1681924428E+00 7.861E-06 0.533 +14 -4.1681924420E+00 4.898E-06 0.538 +15 -4.1681924202E+00 1.201E-06 0.539 +16 -4.1681924213E+00 3.201E-07 0.527 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1681924213E+00 (Ha/atom) Total free energy : -3.3345539370E+01 (Ha) -Band structure energy : -1.9442717356E+00 (Ha) +Band structure energy : -1.9442717357E+00 (Ha) Exchange correlation energy : -1.1822872143E+01 (Ha) Self and correction energy : -5.7507985677E+01 (Ha) --Entropy*kb*T : -1.2853938007E-09 (Ha) -Fermi level : 1.0967707053E-01 (Ha) -RMS force : 5.1884553203E-08 (Ha/Bohr) -Maximum force : 1.0298045005E-07 (Ha/Bohr) -Time for force calculation : 0.068 (sec) -Pressure : -9.9963465737E+00 (GPa) -Maximum stress : 9.9963465737E+00 (GPa) -Time for stress calculation : 0.122 (sec) +-Entropy*kb*T : -1.2853938334E-09 (Ha) +Fermi level : 1.0967707116E-01 (Ha) +RMS force : 5.1884520177E-08 (Ha/Bohr) +Maximum force : 1.0298038214E-07 (Ha/Bohr) +Time for force calculation : 0.067 (sec) +Pressure : -9.9963465734E+00 (GPa) +Maximum stress : 9.9963465735E+00 (GPa) +Time for stress calculation : 0.116 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 11.0333621778251 11.0333621778251 11.0333621778251 +CELL: 11.0333621778284 11.0333621778284 11.0333621778284 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -234,22 +237,22 @@ Mesh spacing : 0.10712 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1719518952E+00 4.833E-02 0.800 -2 -4.1718725929E+00 2.834E-02 0.763 -3 -4.1717121332E+00 1.421E-02 0.788 -4 -4.1716550235E+00 3.290E-03 0.746 -5 -4.1716608944E+00 4.283E-03 0.755 -6 -4.1716570561E+00 1.117E-03 0.724 -7 -4.1716570400E+00 1.404E-04 0.725 -8 -4.1716570899E+00 5.615E-05 0.688 -9 -4.1716571001E+00 2.461E-05 0.698 -10 -4.1716571022E+00 8.692E-06 0.704 -11 -4.1716570741E+00 1.128E-05 0.692 -12 -4.1716570972E+00 6.340E-06 0.681 -13 -4.1716571014E+00 3.222E-06 0.670 -14 -4.1716570961E+00 2.432E-06 0.688 -15 -4.1716570909E+00 1.436E-06 0.669 -16 -4.1716570959E+00 4.629E-07 0.666 +1 -4.1719518952E+00 4.833E-02 1.490 +2 -4.1718725929E+00 2.834E-02 0.643 +3 -4.1717121332E+00 1.421E-02 0.622 +4 -4.1716550235E+00 3.290E-03 0.624 +5 -4.1716608944E+00 4.283E-03 0.638 +6 -4.1716570561E+00 1.117E-03 0.590 +7 -4.1716570400E+00 1.404E-04 0.620 +8 -4.1716570899E+00 5.615E-05 0.584 +9 -4.1716571001E+00 2.461E-05 0.604 +10 -4.1716571022E+00 8.692E-06 0.566 +11 -4.1716570741E+00 1.128E-05 0.535 +12 -4.1716570972E+00 6.340E-06 0.543 +13 -4.1716571014E+00 3.222E-06 0.534 +14 -4.1716570961E+00 2.432E-06 0.538 +15 -4.1716570909E+00 1.436E-06 0.543 +16 -4.1716570959E+00 4.629E-07 0.539 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -259,18 +262,18 @@ Total free energy : -3.3373256767E+01 (Ha) Band structure energy : -1.5439858918E+00 (Ha) Exchange correlation energy : -1.1958355003E+01 (Ha) Self and correction energy : -5.7507993297E+01 (Ha) --Entropy*kb*T : -4.9407050193E-09 (Ha) -Fermi level : 1.2602805826E-01 (Ha) -RMS force : 1.1261059269E-08 (Ha/Bohr) -Maximum force : 2.2497696965E-08 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : -7.0793775813E+00 (GPa) -Maximum stress : 7.0793775813E+00 (GPa) -Time for stress calculation : 0.128 (sec) +-Entropy*kb*T : -4.9407138726E-09 (Ha) +Fermi level : 1.2602815548E-01 (Ha) +RMS force : 1.1261050180E-08 (Ha/Bohr) +Maximum force : 2.2497669541E-08 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : -7.0793775798E+00 (GPa) +Maximum stress : 7.0793775799E+00 (GPa) +Time for stress calculation : 0.114 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4453518540059 10.4453518540059 10.4453518540059 +CELL: 10.4453518543857 10.4453518543857 10.4453518543857 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -280,45 +283,45 @@ Mesh spacing : 0.101411 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1746607461E+00 1.135E-01 0.839 -2 -4.1743983298E+00 6.358E-02 0.823 -3 -4.1735846524E+00 3.457E-02 0.804 -4 -4.1732416958E+00 7.634E-03 0.770 -5 -4.1732949550E+00 1.228E-02 0.786 -6 -4.1732603889E+00 2.878E-03 0.759 -7 -4.1732606912E+00 5.603E-04 0.755 -8 -4.1732610160E+00 1.883E-04 0.770 -9 -4.1732610488E+00 8.714E-05 0.713 -10 -4.1732610477E+00 2.758E-05 0.708 -11 -4.1732610249E+00 2.995E-05 0.721 -12 -4.1732610407E+00 2.222E-05 0.733 -13 -4.1732610578E+00 1.340E-05 0.705 -14 -4.1732610557E+00 5.599E-06 0.697 -15 -4.1732610461E+00 3.783E-06 0.709 -16 -4.1732610464E+00 2.132E-06 0.697 -17 -4.1732610399E+00 1.548E-06 0.716 -18 -4.1732610435E+00 2.528E-07 0.703 +1 -4.1746607461E+00 1.135E-01 0.683 +2 -4.1743983298E+00 6.358E-02 0.653 +3 -4.1735846524E+00 3.457E-02 0.653 +4 -4.1732416958E+00 7.634E-03 0.638 +5 -4.1732949550E+00 1.228E-02 0.692 +6 -4.1732603889E+00 2.878E-03 0.620 +7 -4.1732606912E+00 5.603E-04 0.634 +8 -4.1732610160E+00 1.883E-04 0.624 +9 -4.1732610488E+00 8.714E-05 0.616 +10 -4.1732610477E+00 2.758E-05 0.565 +11 -4.1732610249E+00 2.995E-05 0.561 +12 -4.1732610407E+00 2.222E-05 0.580 +13 -4.1732610578E+00 1.340E-05 0.569 +14 -4.1732610557E+00 5.599E-06 0.559 +15 -4.1732610461E+00 3.783E-06 0.562 +16 -4.1732610464E+00 2.132E-06 0.567 +17 -4.1732610399E+00 1.548E-06 0.568 +18 -4.1732610435E+00 2.528E-07 0.558 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1732610435E+00 (Ha/atom) Total free energy : -3.3386088348E+01 (Ha) -Band structure energy : -4.8490384931E-01 (Ha) +Band structure energy : -4.8490385009E-01 (Ha) Exchange correlation energy : -1.2310193772E+01 (Ha) Self and correction energy : -5.7507965923E+01 (Ha) --Entropy*kb*T : -4.8082165779E-07 (Ha) -Fermi level : 1.6867622384E-01 (Ha) -RMS force : 4.6004099559E-08 (Ha/Bohr) -Maximum force : 9.2016973333E-08 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : 5.0743766978E+00 (GPa) -Maximum stress : 5.0743766978E+00 (GPa) -Time for stress calculation : 0.144 (sec) +-Entropy*kb*T : -4.8082168452E-07 (Ha) +Fermi level : 1.6867622623E-01 (Ha) +RMS force : 4.6004099794E-08 (Ha/Bohr) +Maximum force : 9.2016954675E-08 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : 5.0743766871E+00 (GPa) +Maximum stress : 5.0743766871E+00 (GPa) +Time for stress calculation : 0.128 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.698738337078 10.698738337078 10.698738337078 +CELL: 10.6987383370146 10.6987383370146 10.6987383370146 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -328,44 +331,44 @@ Mesh spacing : 0.103871 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1742076065E+00 4.543E-02 0.813 -2 -4.1741012140E+00 2.767E-02 0.788 -3 -4.1739245904E+00 1.290E-02 0.793 -4 -4.1738729175E+00 3.524E-03 0.742 -5 -4.1738821762E+00 2.863E-03 0.766 -6 -4.1738807171E+00 1.340E-03 0.759 -7 -4.1738805919E+00 1.144E-04 0.701 -8 -4.1738805825E+00 2.085E-05 0.722 -9 -4.1738806027E+00 2.145E-05 0.712 -10 -4.1738805970E+00 9.548E-06 0.707 -11 -4.1738806248E+00 8.050E-06 0.672 -12 -4.1738805947E+00 4.867E-06 0.673 -13 -4.1738806054E+00 3.748E-06 0.679 -14 -4.1738806004E+00 2.769E-06 0.681 -15 -4.1738806071E+00 3.438E-06 0.675 -16 -4.1738806043E+00 2.182E-06 0.690 -17 -4.1738806030E+00 8.775E-07 0.678 +1 -4.1742076065E+00 4.543E-02 0.667 +2 -4.1741012140E+00 2.767E-02 0.656 +3 -4.1739245904E+00 1.290E-02 0.659 +4 -4.1738729175E+00 3.524E-03 0.602 +5 -4.1738821762E+00 2.863E-03 0.654 +6 -4.1738807171E+00 1.340E-03 0.630 +7 -4.1738805919E+00 1.144E-04 0.577 +8 -4.1738805825E+00 2.085E-05 0.592 +9 -4.1738806027E+00 2.145E-05 0.558 +10 -4.1738805970E+00 9.548E-06 0.569 +11 -4.1738806248E+00 8.050E-06 0.535 +12 -4.1738805947E+00 4.867E-06 0.556 +13 -4.1738806054E+00 3.748E-06 0.558 +14 -4.1738806004E+00 2.769E-06 0.548 +15 -4.1738806071E+00 3.438E-06 0.550 +16 -4.1738806043E+00 2.182E-06 0.554 +17 -4.1738806030E+00 8.775E-07 0.590 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1738806030E+00 (Ha/atom) Total free energy : -3.3391044824E+01 (Ha) -Band structure energy : -9.6495647734E-01 (Ha) +Band structure energy : -9.6495647732E-01 (Ha) Exchange correlation energy : -1.2152100910E+01 (Ha) Self and correction energy : -5.7507987097E+01 (Ha) --Entropy*kb*T : -5.1799841465E-08 (Ha) -Fermi level : 1.4944354581E-01 (Ha) -RMS force : 1.1828524196E-07 (Ha/Bohr) -Maximum force : 2.3660159066E-07 (Ha/Bohr) -Time for force calculation : 0.104 (sec) -Pressure : -1.2684149079E+00 (GPa) -Maximum stress : 1.2684149079E+00 (GPa) -Time for stress calculation : 0.137 (sec) +-Entropy*kb*T : -5.1799823054E-08 (Ha) +Fermi level : 1.4944352893E-01 (Ha) +RMS force : 1.1828530290E-07 (Ha/Bohr) +Maximum force : 2.3660169006E-07 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : -1.2684149029E+00 (GPa) +Maximum stress : 1.2684149030E+00 (GPa) +Time for stress calculation : 0.123 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6490267627087 10.6490267627087 10.6490267627087 +CELL: 10.6490267628027 10.6490267628027 10.6490267628027 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -375,40 +378,40 @@ Mesh spacing : 0.103389 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739449060E+00 9.163E-03 0.796 -2 -4.1739414271E+00 5.420E-03 0.795 -3 -4.1739350140E+00 2.678E-03 0.760 -4 -4.1739328740E+00 6.588E-04 0.743 -5 -4.1739331580E+00 7.331E-04 0.762 -6 -4.1739330634E+00 2.444E-04 0.719 -7 -4.1739330430E+00 2.796E-05 0.693 -8 -4.1739330775E+00 5.264E-06 0.696 -9 -4.1739330780E+00 5.178E-06 0.682 -10 -4.1739330652E+00 1.633E-06 0.717 -11 -4.1739330584E+00 1.946E-06 0.660 -12 -4.1739330804E+00 1.330E-06 0.680 -13 -4.1739330590E+00 8.375E-07 0.690 +1 -4.1739449060E+00 9.163E-03 0.699 +2 -4.1739414271E+00 5.420E-03 0.623 +3 -4.1739350140E+00 2.678E-03 0.631 +4 -4.1739328740E+00 6.588E-04 0.604 +5 -4.1739331580E+00 7.331E-04 0.669 +6 -4.1739330634E+00 2.444E-04 0.588 +7 -4.1739330430E+00 2.796E-05 0.603 +8 -4.1739330775E+00 5.264E-06 0.570 +9 -4.1739330780E+00 5.178E-06 0.563 +10 -4.1739330652E+00 1.633E-06 0.558 +11 -4.1739330584E+00 1.946E-06 0.542 +12 -4.1739330804E+00 1.330E-06 0.555 +13 -4.1739330590E+00 8.375E-07 0.557 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1739330590E+00 (Ha/atom) Total free energy : -3.3391464472E+01 (Ha) -Band structure energy : -8.7374879617E-01 (Ha) -Exchange correlation energy : -1.2182329545E+01 (Ha) +Band structure energy : -8.7374879640E-01 (Ha) +Exchange correlation energy : -1.2182329544E+01 (Ha) Self and correction energy : -5.7507984037E+01 (Ha) --Entropy*kb*T : -7.7768964298E-08 (Ha) -Fermi level : 1.5310920952E-01 (Ha) -RMS force : 9.9336755802E-08 (Ha/Bohr) -Maximum force : 1.9877496561E-07 (Ha/Bohr) -Time for force calculation : 0.077 (sec) -Pressure : -1.7288470850E-01 (GPa) -Maximum stress : 1.7288470852E-01 (GPa) -Time for stress calculation : 0.150 (sec) +-Entropy*kb*T : -7.7768858174E-08 (Ha) +Fermi level : 1.5310914633E-01 (Ha) +RMS force : 9.9336752110E-08 (Ha/Bohr) +Maximum force : 1.9877492293E-07 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : -1.7288471307E-01 (GPa) +Maximum stress : 1.7288471309E-01 (GPa) +Time for stress calculation : 0.123 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6413993606623 10.6413993606623 10.6413993606623 +CELL: 10.6413993605194 10.6413993605194 10.6413993605194 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -418,35 +421,35 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739342817E+00 1.400E-03 0.774 -2 -4.1739342114E+00 8.316E-04 0.771 -3 -4.1739340511E+00 4.077E-04 0.745 -4 -4.1739340030E+00 1.016E-04 0.737 -5 -4.1739339939E+00 1.084E-04 0.720 -6 -4.1739340088E+00 3.802E-05 0.715 -7 -4.1739339918E+00 4.170E-06 0.693 -8 -4.1739340014E+00 6.909E-07 0.705 +1 -4.1739342816E+00 1.400E-03 0.633 +2 -4.1739342114E+00 8.316E-04 0.617 +3 -4.1739340511E+00 4.077E-04 0.600 +4 -4.1739340030E+00 1.016E-04 0.585 +5 -4.1739339939E+00 1.084E-04 0.592 +6 -4.1739340088E+00 3.802E-05 0.597 +7 -4.1739339918E+00 4.170E-06 0.559 +8 -4.1739340014E+00 6.909E-07 0.576 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1739340014E+00 (Ha/atom) Total free energy : -3.3391472012E+01 (Ha) -Band structure energy : -8.5962624412E-01 (Ha) +Band structure energy : -8.5962624383E-01 (Ha) Exchange correlation energy : -1.2187003477E+01 (Ha) Self and correction energy : -5.7507983459E+01 (Ha) --Entropy*kb*T : -8.2881548985E-08 (Ha) -Fermi level : 1.5367625830E-01 (Ha) -RMS force : 8.8485787461E-08 (Ha/Bohr) -Maximum force : 1.7691553920E-07 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 1.5008323984E-03 (GPa) -Maximum stress : 1.5008324416E-03 (GPa) -Time for stress calculation : 0.139 (sec) +-Entropy*kb*T : -8.2881523530E-08 (Ha) +Fermi level : 1.5367624407E-01 (Ha) +RMS force : 8.8485775381E-08 (Ha/Bohr) +Maximum force : 1.7691550124E-07 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : 1.5008327965E-03 (GPa) +Maximum stress : 1.5008328284E-03 (GPa) +Time for stress calculation : 0.123 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6414650518225 10.6414650518225 10.6414650518225 +CELL: 10.6414650516972 10.6414650516972 10.6414650516972 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -456,31 +459,31 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739339868E+00 1.149E-05 0.733 -2 -4.1739339885E+00 7.090E-06 0.689 -3 -4.1739339880E+00 3.137E-06 0.688 -4 -4.1739339904E+00 8.632E-07 0.698 +1 -4.1739339868E+00 1.149E-05 0.593 +2 -4.1739339885E+00 7.090E-06 0.584 +3 -4.1739339880E+00 3.137E-06 0.559 +4 -4.1739339904E+00 8.632E-07 0.559 Total number of SCF: 4 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1739339904E+00 (Ha/atom) Total free energy : -3.3391471923E+01 (Ha) -Band structure energy : -8.5975918410E-01 (Ha) +Band structure energy : -8.5975918395E-01 (Ha) Exchange correlation energy : -1.2186956537E+01 (Ha) Self and correction energy : -5.7507983464E+01 (Ha) --Entropy*kb*T : -8.2833034948E-08 (Ha) -Fermi level : 1.5367100775E-01 (Ha) -RMS force : 8.7494829323E-08 (Ha/Bohr) -Maximum force : 1.7498498434E-07 (Ha/Bohr) -Time for force calculation : 0.076 (sec) -Pressure : -1.1984293916E-04 (GPa) -Maximum stress : 1.1984294230E-04 (GPa) -Time for stress calculation : 0.149 (sec) +-Entropy*kb*T : -8.2833061776E-08 (Ha) +Fermi level : 1.5367102271E-01 (Ha) +RMS force : 8.7494832521E-08 (Ha/Bohr) +Maximum force : 1.7498498769E-07 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : -1.1983907182E-04 (GPa) +Maximum stress : 1.1983908995E-04 (GPa) +Time for stress calculation : 0.124 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6414601942323 10.6414601942323 10.6414601942323 +CELL: 10.641460194252 10.641460194252 10.641460194252 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -490,29 +493,29 @@ Mesh spacing : 0.103315 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739340160E+00 4.282E-07 0.731 -2 -4.1739340121E+00 2.147E-07 0.668 +1 -4.1739340160E+00 4.282E-07 0.576 +2 -4.1739340122E+00 2.148E-07 0.536 Total number of SCF: 2 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1739340121E+00 (Ha/atom) +Free energy per atom : -4.1739340122E+00 (Ha/atom) Total free energy : -3.3391472097E+01 (Ha) -Band structure energy : -8.5974600543E-01 (Ha) +Band structure energy : -8.5974600532E-01 (Ha) Exchange correlation energy : -1.2186962044E+01 (Ha) Self and correction energy : -5.7507983464E+01 (Ha) --Entropy*kb*T : -8.2836604966E-08 (Ha) -Fermi level : 1.5367150125E-01 (Ha) -RMS force : 8.7556336220E-08 (Ha/Bohr) -Maximum force : 1.7511347043E-07 (Ha/Bohr) -Time for force calculation : 0.076 (sec) -Pressure : -4.8652637421E-05 (GPa) -Maximum stress : 4.8652650044E-05 (GPa) -Time for stress calculation : 0.139 (sec) +-Entropy*kb*T : -8.2836685303E-08 (Ha) +Fermi level : 1.5367154592E-01 (Ha) +RMS force : 8.7556291881E-08 (Ha/Bohr) +Maximum force : 1.7511346591E-07 (Ha/Bohr) +Time for force calculation : 0.075 (sec) +Pressure : -4.8653404818E-05 (GPa) +Maximum stress : 4.8653429282E-05 (GPa) +Time for stress calculation : 0.124 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 125.627 sec +Total walltime : 104.887 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refgeopt b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refgeopt index 8f8889d8..702cad4b 100644 --- a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refgeopt +++ b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refgeopt @@ -6,9 +6,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.6292942161E+01 8.8196137948E-04 -3.6637837366E-04 - 8.8196137948E-04 -5.6292757276E+01 3.2138320412E-04 - -3.6637837366E-04 3.2138320412E-04 -5.6292624801E+01 + -5.6292942161E+01 8.8196110149E-04 -3.6637846607E-04 + 8.8196110149E-04 -5.6292757276E+01 3.2138301762E-04 + -3.6637846607E-04 3.2138301762E-04 -5.6292624801E+01 :RELAXSTEP: 2 :CELL: 1.1286000000E+01 1.1286000000E+01 1.1286000000E+01 :VOLUME: 1.4375406617E+03 @@ -17,9 +17,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.0020626895E+01 -5.9541735443E-10 4.2704367421E-09 - -5.9541735443E-10 1.0020626902E+01 -5.7918792773E-10 - 4.2704367421E-09 -5.7918792773E-10 1.0020626897E+01 + 1.0020626895E+01 -5.9601534451E-10 4.2655924986E-09 + -5.9601534451E-10 1.0020626903E+01 -5.8003773107E-10 + 4.2655924986E-09 -5.8003773107E-10 1.0020626898E+01 :RELAXSTEP: 3 :CELL: 1.1032774586E+01 1.1032774586E+01 1.1032774586E+01 :VOLUME: 1.3429326576E+03 @@ -28,9 +28,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 7.1033863815E+00 -1.5545092313E-11 -6.8196461183E-10 - -1.5545092313E-11 7.1033863823E+00 -2.8989733148E-11 - -6.8196461183E-10 -2.8989733148E-11 7.1033863808E+00 + 7.1033863816E+00 -1.5141532630E-11 -6.8285491374E-10 + -1.5141532630E-11 7.1033863824E+00 -2.9736446181E-11 + -6.8285491374E-10 -2.9736446181E-11 7.1033863809E+00 :RELAXSTEP: 4 :CELL: 1.0441480472E+01 1.0441480472E+01 1.0441480472E+01 :VOLUME: 1.1383773384E+03 @@ -39,9 +39,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.1546636018E+00 4.1523866475E-13 -4.1382550152E-11 - 4.1523866475E-13 -5.1546636025E+00 6.6904849258E-12 - -4.1382550152E-11 6.6904849258E-12 -5.1546636022E+00 + -5.1546636000E+00 1.3183386018E-12 -3.9806175061E-11 + 1.3183386018E-12 -5.1546636007E+00 8.5004100389E-12 + -3.9806175061E-11 8.5004100389E-12 -5.1546636004E+00 :RELAXSTEP: 5 :CELL: 1.0698114243E+01 1.0698114243E+01 1.0698114243E+01 :VOLUME: 1.2243954131E+03 @@ -50,9 +50,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.3144091941E+00 -8.5788897523E-10 1.3579211628E-08 - -8.5788897523E-10 1.3144092015E+00 -5.5324285731E-10 - 1.3579211628E-08 -5.5324285731E-10 1.3144091977E+00 + 1.3144091937E+00 -8.5781066929E-10 1.3579248946E-08 + -8.5781066929E-10 1.3144092011E+00 -5.5503173561E-10 + 1.3579248946E-08 -5.5503173561E-10 1.3144091972E+00 :RELAXSTEP: 6 :CELL: 1.0646967198E+01 1.0646967198E+01 1.0646967198E+01 :VOLUME: 1.2069179550E+03 @@ -61,9 +61,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.8255733527E-01 1.1690610590E-10 -1.8251209346E-09 - 1.1690610590E-10 1.8255733453E-01 7.5006354546E-11 - -1.8251209346E-09 7.5006354546E-11 1.8255733497E-01 + 1.8255733513E-01 1.1477739748E-10 -1.8236022453E-09 + 1.1477739748E-10 1.8255733441E-01 7.6213071590E-11 + -1.8236022453E-09 7.6213071590E-11 1.8255733483E-01 :RELAXSTEP: 7 :CELL: 1.0638955458E+01 1.0638955458E+01 1.0638955458E+01 :VOLUME: 1.2041954223E+03 @@ -72,9 +72,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -1.4216711673E-03 1.0292458134E-10 -1.8760770611E-09 - 1.0292458134E-10 -1.4216727292E-03 7.2696789785E-11 - -1.8760770611E-09 7.2696789785E-11 -1.4216721414E-03 + -1.4216710016E-03 1.0561549514E-10 -1.8741847039E-09 + 1.0561549514E-10 -1.4216725629E-03 6.8437526265E-11 + -1.8741847039E-09 6.8437526265E-11 -1.4216719734E-03 :RELAXSTEP: 8 :CELL: 1.0639017414E+01 1.0639017414E+01 1.0639017414E+01 :VOLUME: 1.2042164603E+03 @@ -83,6 +83,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.6848955674E-06 4.1602791230E-12 -2.9734568924E-11 - 4.1602791230E-12 -5.6848342716E-06 1.2355227433E-12 - -2.9734568924E-11 1.2355227433E-12 -5.6848234006E-06 + -5.8036769322E-07 3.8286830133E-10 3.4915159021E-10 + 3.8286830133E-10 -5.8030129366E-07 3.8070277115E-10 + 3.4915159021E-10 3.8070277115E-10 -5.8029552644E-07 diff --git a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout index d1fb3ce0..17977c97 100644 --- a/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout +++ b/tests/Si8_cell_geopt/standard/Si8_cell_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:38 2023 * +* Start time: Tue Sep 5 11:54:14 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -65,6 +66,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -86,10 +88,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 23.06 MB -Estimated memory per processor : 492.04 kB +Estimated total memory usage : 27.17 MB +Estimated memory per processor : 579.62 kB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -103,36 +106,36 @@ Mesh spacing : 0.358741 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1405228939E+00 2.679E-01 0.058 +1 -4.1405228939E+00 2.679E-01 0.045 2 -4.1380545804E+00 1.955E-01 0.015 -3 -4.1361562606E+00 1.494E-01 0.053 +3 -4.1361562606E+00 1.494E-01 0.035 4 -4.1344485602E+00 3.835E-02 0.014 5 -4.1344391446E+00 3.094E-02 0.014 6 -4.1344472761E+00 2.303E-02 0.014 7 -4.1344696918E+00 1.498E-02 0.014 -8 -4.1345082978E+00 1.502E-02 0.013 -9 -4.1345323723E+00 1.734E-02 0.013 +8 -4.1345082978E+00 1.502E-02 0.014 +9 -4.1345323723E+00 1.734E-02 0.014 10 -4.1345600610E+00 2.518E-02 0.013 11 -4.1345772553E+00 3.086E-02 0.014 -12 -4.1346164794E+00 4.247E-02 0.015 -13 -4.1345434124E+00 1.408E-02 0.013 -14 -4.1345367276E+00 7.442E-03 0.013 -15 -4.1345357396E+00 5.380E-03 0.013 -16 -4.1345348912E+00 1.621E-03 0.012 +12 -4.1346164794E+00 4.247E-02 0.014 +13 -4.1345434124E+00 1.408E-02 0.014 +14 -4.1345367276E+00 7.442E-03 0.014 +15 -4.1345357396E+00 5.380E-03 0.014 +16 -4.1345348912E+00 1.621E-03 0.013 17 -4.1345349645E+00 7.551E-04 0.013 18 -4.1345350965E+00 6.470E-04 0.013 -19 -4.1345351107E+00 4.480E-04 0.012 +19 -4.1345351107E+00 4.480E-04 0.013 20 -4.1345351299E+00 3.016E-04 0.013 -21 -4.1345351369E+00 1.562E-04 0.012 -22 -4.1345351367E+00 1.366E-04 0.012 -23 -4.1345351399E+00 9.894E-05 0.012 +21 -4.1345351369E+00 1.562E-04 0.013 +22 -4.1345351367E+00 1.366E-04 0.013 +23 -4.1345351399E+00 9.894E-05 0.014 24 -4.1345351416E+00 7.923E-05 0.012 25 -4.1345351414E+00 4.882E-05 0.012 26 -4.1345351435E+00 3.420E-05 0.012 27 -4.1345351420E+00 2.403E-05 0.012 28 -4.1345351426E+00 2.016E-05 0.012 29 -4.1345351418E+00 8.315E-06 0.012 -30 -4.1345351403E+00 7.547E-06 0.012 +30 -4.1345351403E+00 7.547E-06 0.011 Total number of SCF: 30 WARNING: SCF#1 did not converge to desired accuracy! ==================================================================== @@ -145,12 +148,12 @@ Exchange correlation energy : -1.2921501402E+01 (Ha) Self and correction energy : -5.7507565738E+01 (Ha) -Entropy*kb*T : -1.0846846548E-02 (Ha) Fermi level : 2.6123458948E-01 (Ha) -RMS force : 5.6771971647E-06 (Ha/Bohr) -Maximum force : 9.0163516394E-06 (Ha/Bohr) +RMS force : 5.6771963340E-06 (Ha/Bohr) +Maximum force : 9.0163494557E-06 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : 5.6292774746E+01 (GPa) Maximum stress : 5.6292942161E+01 (GPa) -Time for stress calculation : 0.055 (sec) +Time for stress calculation : 0.048 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -165,16 +168,16 @@ Mesh spacing : 0.434077 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.2056251974E+00 3.333E-01 0.014 -2 -4.1908216014E+00 2.575E-01 0.012 -3 -4.1666168037E+00 5.001E-02 0.011 +2 -4.1908216014E+00 2.575E-01 0.014 +3 -4.1666168037E+00 5.001E-02 0.012 4 -4.1683738014E+00 3.391E-02 0.012 5 -4.1681705352E+00 8.056E-03 0.012 -6 -4.1682154562E+00 3.073E-03 0.011 +6 -4.1682154562E+00 3.073E-03 0.012 7 -4.1682138484E+00 3.474E-04 0.011 8 -4.1682139430E+00 8.434E-05 0.011 9 -4.1682139447E+00 2.950E-05 0.011 -10 -4.1682139454E+00 6.951E-06 0.010 -11 -4.1682139474E+00 5.891E-06 0.010 +10 -4.1682139454E+00 6.951E-06 0.011 +11 -4.1682139474E+00 5.891E-06 0.012 12 -4.1682139498E+00 4.959E-07 0.010 Total number of SCF: 12 ==================================================================== @@ -185,18 +188,18 @@ Total free energy : -3.3345711599E+01 (Ha) Band structure energy : -1.9442361296E+00 (Ha) Exchange correlation energy : -1.1822960499E+01 (Ha) Self and correction energy : -5.7507399472E+01 (Ha) --Entropy*kb*T : -1.3286433214E-09 (Ha) -Fermi level : 1.0964918004E-01 (Ha) -RMS force : 1.8525632113E-10 (Ha/Bohr) -Maximum force : 3.6732267658E-10 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -1.0020626898E+01 (GPa) -Maximum stress : 1.0020626902E+01 (GPa) -Time for stress calculation : 0.034 (sec) +-Entropy*kb*T : -1.3286433256E-09 (Ha) +Fermi level : 1.0964918029E-01 (Ha) +RMS force : 1.8524669095E-10 (Ha/Bohr) +Maximum force : 3.6730279495E-10 (Ha/Bohr) +Time for force calculation : 0.018 (sec) +Pressure : -1.0020626899E+01 (GPa) +Maximum stress : 1.0020626903E+01 (GPa) +Time for stress calculation : 0.030 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 11.0327745859955 11.0327745859955 11.0327745859955 +CELL: 11.0327745859805 11.0327745859805 11.0327745859805 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -207,15 +210,15 @@ Mesh spacing : 0.424337 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1720530083E+00 4.245E-02 0.013 -2 -4.1719070600E+00 3.167E-02 0.011 -3 -4.1716574728E+00 4.326E-03 0.011 +2 -4.1719070600E+00 3.167E-02 0.012 +3 -4.1716574728E+00 4.326E-03 0.012 4 -4.1716562812E+00 3.588E-03 0.011 5 -4.1716574077E+00 7.160E-04 0.011 6 -4.1716576100E+00 4.802E-04 0.011 7 -4.1716577539E+00 8.393E-05 0.011 8 -4.1716577593E+00 3.513E-05 0.011 -9 -4.1716577571E+00 8.899E-06 0.010 -10 -4.1716577602E+00 5.736E-06 0.010 +9 -4.1716577571E+00 8.899E-06 0.011 +10 -4.1716577602E+00 5.736E-06 0.011 11 -4.1716577630E+00 6.715E-07 0.010 Total number of SCF: 11 ==================================================================== @@ -226,18 +229,18 @@ Total free energy : -3.3373262104E+01 (Ha) Band structure energy : -1.5429878721E+00 (Ha) Exchange correlation energy : -1.1958636075E+01 (Ha) Self and correction energy : -5.7507457426E+01 (Ha) --Entropy*kb*T : -5.0310582244E-09 (Ha) -Fermi level : 1.2609168579E-01 (Ha) -RMS force : 2.6136355405E-10 (Ha/Bohr) -Maximum force : 2.6161218655E-10 (Ha/Bohr) -Time for force calculation : 0.014 (sec) -Pressure : -7.1033863815E+00 (GPa) -Maximum stress : 7.1033863823E+00 (GPa) -Time for stress calculation : 0.027 (sec) +-Entropy*kb*T : -5.0310451573E-09 (Ha) +Fermi level : 1.2609164657E-01 (Ha) +RMS force : 2.6137648274E-10 (Ha/Bohr) +Maximum force : 2.6164431593E-10 (Ha/Bohr) +Time for force calculation : 0.015 (sec) +Pressure : -7.1033863816E+00 (GPa) +Maximum stress : 7.1033863824E+00 (GPa) +Time for stress calculation : 0.024 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4414804715436 10.4414804715436 10.4414804715436 +CELL: 10.4414804716067 10.4414804716067 10.4414804716067 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -247,39 +250,39 @@ Mesh spacing : 0.401595 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1753519151E+00 9.783E-02 0.014 +1 -4.1753519151E+00 9.783E-02 0.013 2 -4.1746338099E+00 7.210E-02 0.011 -3 -4.1732644823E+00 1.044E-02 0.015 -4 -4.1732463022E+00 7.706E-03 0.012 -5 -4.1732533503E+00 1.443E-03 0.011 +3 -4.1732644823E+00 1.044E-02 0.011 +4 -4.1732463022E+00 7.706E-03 0.011 +5 -4.1732533503E+00 1.443E-03 0.012 6 -4.1732546557E+00 9.016E-04 0.011 -7 -4.1732554873E+00 1.677E-04 0.010 -8 -4.1732554847E+00 3.378E-05 0.011 +7 -4.1732554873E+00 1.677E-04 0.011 +8 -4.1732554847E+00 3.378E-05 0.010 9 -4.1732554913E+00 1.092E-05 0.010 10 -4.1732554853E+00 1.989E-06 0.010 11 -4.1732554813E+00 1.295E-06 0.010 -12 -4.1732554854E+00 2.750E-07 0.009 +12 -4.1732554854E+00 2.750E-07 0.010 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1732554854E+00 (Ha/atom) Total free energy : -3.3386043883E+01 (Ha) -Band structure energy : -4.7748127959E-01 (Ha) +Band structure energy : -4.7748127972E-01 (Ha) Exchange correlation energy : -1.2312640612E+01 (Ha) Self and correction energy : -5.7507510906E+01 (Ha) --Entropy*kb*T : -4.9415309422E-07 (Ha) -Fermi level : 1.6896329596E-01 (Ha) -RMS force : 8.6738951663E-12 (Ha/Bohr) -Maximum force : 9.4229193429E-12 (Ha/Bohr) +-Entropy*kb*T : -4.9415309581E-07 (Ha) +Fermi level : 1.6896329611E-01 (Ha) +RMS force : 8.6528983323E-12 (Ha/Bohr) +Maximum force : 9.4497614281E-12 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 5.1546636022E+00 (GPa) -Maximum stress : 5.1546636025E+00 (GPa) -Time for stress calculation : 0.046 (sec) +Pressure : 5.1546636003E+00 (GPa) +Maximum stress : 5.1546636007E+00 (GPa) +Time for stress calculation : 0.040 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.698114242681 10.698114242681 10.698114242681 +CELL: 10.6981142426554 10.6981142426554 10.6981142426554 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -289,7 +292,7 @@ Mesh spacing : 0.411466 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1743310822E+00 4.115E-02 0.013 +1 -4.1743310822E+00 4.115E-02 0.012 2 -4.1741683249E+00 3.067E-02 0.011 3 -4.1739087882E+00 4.498E-03 0.010 4 -4.1739099252E+00 3.634E-03 0.011 @@ -306,21 +309,21 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -4.1739168124E+00 (Ha/atom) Total free energy : -3.3391334499E+01 (Ha) -Band structure energy : -9.6439473023E-01 (Ha) +Band structure energy : -9.6439473018E-01 (Ha) Exchange correlation energy : -1.2152254535E+01 (Ha) Self and correction energy : -5.7507489070E+01 (Ha) --Entropy*kb*T : -5.0570091164E-08 (Ha) -Fermi level : 1.4943233334E-01 (Ha) -RMS force : 5.3093402223E-11 (Ha/Bohr) -Maximum force : 5.3133726674E-11 (Ha/Bohr) -Time for force calculation : 0.018 (sec) -Pressure : -1.3144091978E+00 (GPa) -Maximum stress : 1.3144092015E+00 (GPa) -Time for stress calculation : 0.035 (sec) +-Entropy*kb*T : -5.0570088749E-08 (Ha) +Fermi level : 1.4943233099E-01 (Ha) +RMS force : 5.3080982908E-11 (Ha/Bohr) +Maximum force : 5.3100446820E-11 (Ha/Bohr) +Time for force calculation : 0.019 (sec) +Pressure : -1.3144091974E+00 (GPa) +Maximum stress : 1.3144092011E+00 (GPa) +Time for stress calculation : 0.050 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6469671983936 10.6469671983936 10.6469671983936 +CELL: 10.6469671983838 10.6469671983838 10.6469671983838 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -330,37 +333,37 @@ Mesh spacing : 0.409499 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739859365E+00 8.310E-03 0.013 +1 -4.1739859365E+00 8.310E-03 0.012 2 -4.1739797157E+00 6.173E-03 0.011 3 -4.1739694836E+00 8.898E-04 0.010 4 -4.1739694601E+00 7.088E-04 0.010 5 -4.1739696191E+00 1.468E-04 0.010 -6 -4.1739696402E+00 8.328E-05 0.010 +6 -4.1739696402E+00 8.328E-05 0.011 7 -4.1739696386E+00 1.450E-05 0.010 -8 -4.1739696381E+00 3.854E-06 0.009 +8 -4.1739696381E+00 3.854E-06 0.010 9 -4.1739696363E+00 1.052E-06 0.010 -10 -4.1739696329E+00 3.746E-07 0.009 +10 -4.1739696329E+00 3.746E-07 0.010 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1739696329E+00 (Ha/atom) Total free energy : -3.3391757063E+01 (Ha) -Band structure energy : -8.7049562411E-01 (Ha) +Band structure energy : -8.7049562409E-01 (Ha) Exchange correlation energy : -1.2183386639E+01 (Ha) Self and correction energy : -5.7507490883E+01 (Ha) --Entropy*kb*T : -7.6916002447E-08 (Ha) -Fermi level : 1.5321060671E-01 (Ha) -RMS force : 4.0471502708E-11 (Ha/Bohr) -Maximum force : 4.0497385303E-11 (Ha/Bohr) +-Entropy*kb*T : -7.6916001067E-08 (Ha) +Fermi level : 1.5321060586E-01 (Ha) +RMS force : 4.0474487830E-11 (Ha/Bohr) +Maximum force : 4.0504238281E-11 (Ha/Bohr) Time for force calculation : 0.023 (sec) -Pressure : -1.8255733492E-01 (GPa) -Maximum stress : 1.8255733527E-01 (GPa) -Time for stress calculation : 0.045 (sec) +Pressure : -1.8255733479E-01 (GPa) +Maximum stress : 1.8255733513E-01 (GPa) +Time for stress calculation : 0.040 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6389554579841 10.6389554579841 10.6389554579841 +CELL: 10.6389554579803 10.6389554579803 10.6389554579803 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -370,14 +373,14 @@ Mesh spacing : 0.409191 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739704935E+00 1.298E-03 0.015 -2 -4.1739703309E+00 9.645E-04 0.011 +1 -4.1739704935E+00 1.298E-03 0.012 +2 -4.1739703309E+00 9.645E-04 0.010 3 -4.1739700784E+00 1.396E-04 0.010 -4 -4.1739700954E+00 1.113E-04 0.009 +4 -4.1739700954E+00 1.113E-04 0.010 5 -4.1739700890E+00 2.324E-05 0.010 -6 -4.1739700849E+00 1.297E-05 0.009 +6 -4.1739700849E+00 1.297E-05 0.010 7 -4.1739700823E+00 2.235E-06 0.009 -8 -4.1739700841E+00 6.133E-07 0.009 +8 -4.1739700841E+00 6.133E-07 0.011 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -387,18 +390,18 @@ Total free energy : -3.3391760673E+01 (Ha) Band structure energy : -8.5565119554E-01 (Ha) Exchange correlation energy : -1.2188299444E+01 (Ha) Self and correction energy : -5.7507492261E+01 (Ha) --Entropy*kb*T : -8.2267809667E-08 (Ha) -Fermi level : 1.5380736821E-01 (Ha) -RMS force : 1.3483966392E-11 (Ha/Bohr) -Maximum force : 1.3520230786E-11 (Ha/Bohr) +-Entropy*kb*T : -8.2267801161E-08 (Ha) +Fermi level : 1.5380736342E-01 (Ha) +RMS force : 1.3472162680E-11 (Ha/Bohr) +Maximum force : 1.3501845724E-11 (Ha/Bohr) Time for force calculation : 0.023 (sec) -Pressure : 1.4216720126E-03 (GPa) -Maximum stress : 1.4216727292E-03 (GPa) -Time for stress calculation : 0.045 (sec) +Pressure : 1.4216718460E-03 (GPa) +Maximum stress : 1.4216725629E-03 (GPa) +Time for stress calculation : 0.040 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6390174138585 10.6390174138585 10.6390174138585 +CELL: 10.6390174138476 10.6390174138476 10.6390174138476 CHEB_DEGREE: 20 *************************************************************************** Reinitialization @@ -410,29 +413,29 @@ Mesh spacing : 0.409193 (Bohr) Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -4.1739700852E+00 1.000E-05 0.012 2 -4.1739700886E+00 7.441E-06 0.010 -3 -4.1739700904E+00 1.095E-06 0.009 -4 -4.1739700883E+00 8.802E-07 0.009 +3 -4.1739700904E+00 1.095E-06 0.010 +4 -4.1739700883E+00 8.802E-07 0.010 Total number of SCF: 4 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1739700883E+00 (Ha/atom) Total free energy : -3.3391760706E+01 (Ha) -Band structure energy : -8.5576742786E-01 (Ha) +Band structure energy : -8.5576742790E-01 (Ha) Exchange correlation energy : -1.2188260167E+01 (Ha) Self and correction energy : -5.7507492249E+01 (Ha) --Entropy*kb*T : -8.2227125757E-08 (Ha) -Fermi level : 1.5380267088E-01 (Ha) -RMS force : 4.6790719258E-13 (Ha/Bohr) -Maximum force : 4.7860671582E-13 (Ha/Bohr) -Time for force calculation : 0.023 (sec) -Pressure : 5.6848510799E-06 (GPa) -Maximum stress : 5.6848955674E-06 (GPa) -Time for stress calculation : 0.045 (sec) +-Entropy*kb*T : -8.2226836195E-08 (Ha) +Fermi level : 1.5380250730E-01 (Ha) +RMS force : 3.2251751966E-12 (Ha/Bohr) +Maximum force : 4.9838820287E-12 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : 5.8032150444E-07 (GPa) +Maximum stress : 5.8036769322E-07 (GPa) +Time for stress calculation : 0.038 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.237 sec +Total walltime : 1.824 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refgeopt b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refgeopt index 0adc28bd..5dd5123e 100644 --- a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refgeopt +++ b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refgeopt @@ -6,9 +6,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.5230544767E+01 -1.0012149563E-04 -5.0867135589E-05 - -1.0012149563E-04 -5.5230544706E+01 5.0554462137E-05 - -5.0867135589E-05 5.0554462137E-05 -5.5230542782E+01 + -5.5230544767E+01 -1.0012266885E-04 -5.0868135106E-05 + -1.0012266885E-04 -5.5230544706E+01 5.0554533988E-05 + -5.0868135106E-05 5.0554533988E-05 -5.5230542782E+01 :RELAXSTEP: 2 :CELL: 1.1286000000E+01 1.1286000000E+01 1.1286000000E+01 :VOLUME: 1.4375406617E+03 @@ -17,9 +17,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 9.7426725336E+00 -7.2629743214E-10 -6.6965842447E-10 - -7.2629743214E-10 9.7426725336E+00 -7.4522972303E-10 - -6.6965842447E-10 -7.4522972303E-10 9.7426725337E+00 + 9.7426725336E+00 -7.2852544442E-10 -6.6963803951E-10 + -7.2852544442E-10 9.7426725336E+00 -7.4772328782E-10 + -6.6963803951E-10 -7.4772328782E-10 9.7426725337E+00 :RELAXSTEP: 3 :CELL: 1.1034764919E+01 1.1034764919E+01 1.1034764919E+01 :VOLUME: 1.3436595914E+03 @@ -28,9 +28,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 5.4528702692E+00 -4.3172307718E-10 -4.3057739096E-10 - -4.3172307718E-10 5.4528702692E+00 -4.3438724298E-10 - -4.3057739096E-10 -4.3438724298E-10 5.4528702692E+00 + 5.4528702695E+00 -4.3110013627E-10 -4.2584706065E-10 + -4.3110013627E-10 5.4528702696E+00 -4.3029376751E-10 + -4.2584706065E-10 -4.3029376751E-10 5.4528702695E+00 :RELAXSTEP: 4 :CELL: 1.0729050921E+01 1.0729050921E+01 1.0729050921E+01 :VOLUME: 1.2350482353E+03 @@ -39,9 +39,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.6534003491E+00 -6.7806672596E-10 -6.7661455223E-10 - -6.7806672596E-10 1.6534003491E+00 -6.7850509721E-10 - -6.7661455223E-10 -6.7850509721E-10 1.6534003491E+00 + 1.6534003484E+00 -6.7504293409E-10 -6.7641698304E-10 + -6.7504293409E-10 1.6534003484E+00 -6.8191143315E-10 + -6.7641698304E-10 -6.8191143315E-10 1.6534003484E+00 :RELAXSTEP: 5 :CELL: 1.0599729845E+01 1.0599729845E+01 1.0599729845E+01 :VOLUME: 1.1909249385E+03 @@ -50,9 +50,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.0708442029E-01 2.2603864562E-10 2.2977487195E-10 - 2.2603864562E-10 -8.0708442028E-01 2.2615736309E-10 - 2.2977487195E-10 2.2615736309E-10 -8.0708442030E-01 + -8.0708441871E-01 2.2776266411E-10 2.2977371735E-10 + 2.2776266411E-10 -8.0708441870E-01 2.2620964068E-10 + 2.2977371735E-10 2.2620964068E-10 -8.0708441874E-01 :RELAXSTEP: 6 :CELL: 1.0642496406E+01 1.0642496406E+01 1.0642496406E+01 :VOLUME: 1.2053981943E+03 @@ -61,28 +61,28 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 8.3794893985E-02 -1.8769031833E-09 -1.8721052773E-09 - -1.8769031833E-09 8.3794893986E-02 -1.8711054267E-09 - -1.8721052773E-09 -1.8711054267E-09 8.3794893989E-02 + 8.3808885973E-02 4.5071339688E-12 -4.3064605838E-12 + 4.5071339688E-12 8.3808885975E-02 -3.3134686810E-12 + -4.3064605838E-12 -3.3134686810E-12 8.3808885975E-02 :RELAXSTEP: 7 -:CELL: 1.0638488475E+01 1.0638488475E+01 1.0638488475E+01 -:VOLUME: 1.2040368596E+03 +:CELL: 1.0638487869E+01 1.0638487869E+01 1.0638487869E+01 +:VOLUME: 1.2040366536E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 3.5096597113E-03 -2.0682862510E-09 -2.0649949019E-09 - -2.0682862510E-09 3.5096597104E-03 -2.0653998052E-09 - -2.0649949019E-09 -2.0653998052E-09 3.5096597359E-03 + 3.4974684324E-03 -2.0650419616E-09 -2.0676348770E-09 + -2.0650419616E-09 3.4974684311E-03 -2.0663482098E-09 + -2.0676348770E-09 -2.0663482098E-09 3.4974684916E-03 :RELAXSTEP: 8 -:CELL: 1.0638313959E+01 1.0638313959E+01 1.0638313959E+01 -:VOLUME: 1.2039776067E+03 +:CELL: 1.0638313986E+01 1.0638313986E+01 1.0638313986E+01 +:VOLUME: 1.2039776160E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 9.7505240550E-07 -2.0655842325E-09 -2.0645255462E-09 - -2.0655842325E-09 9.7505215031E-07 -2.0651996355E-09 - -2.0645255462E-09 -2.0651996355E-09 9.7499646859E-07 + 1.2759677177E-06 -2.0593376511E-09 -2.0674348821E-09 + -2.0593376511E-09 1.2759665948E-06 -2.0681827283E-09 + -2.0674348821E-09 -2.0681827283E-09 1.2759971662E-06 diff --git a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout index b6551bc9..48288c25 100644 --- a/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout +++ b/tests/Si8_cell_geopt_d3/high_accuracy/Si8_cell_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:54:04 2023 * +* Start time: Tue Sep 5 13:39:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -68,6 +69,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -89,10 +91,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 6.79 6.79 6.79 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 360.38 MB -Estimated memory per processor : 3.75 MB +Estimated total memory usage : 424.13 MB +Estimated memory per processor : 4.42 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -106,40 +109,40 @@ Mesh spacing : 0.143497 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1135161801E+00 2.330E-01 0.662 -2 -4.1348749435E+00 2.040E-01 0.212 -3 -4.1357402521E+00 1.536E-01 0.215 -4 -4.1344200612E+00 6.373E-02 0.218 -5 -4.1344451412E+00 4.367E-02 0.210 -6 -4.1344156049E+00 3.204E-02 0.236 -7 -4.1344611030E+00 2.958E-02 0.209 -8 -4.1344792252E+00 2.063E-02 0.207 -9 -4.1345173578E+00 3.078E-02 0.204 -10 -4.1345123184E+00 2.510E-02 0.211 -11 -4.1345129347E+00 1.606E-02 0.206 -12 -4.1345019871E+00 6.539E-03 0.216 -13 -4.1345012037E+00 3.202E-03 0.207 -14 -4.1345019142E+00 3.805E-03 0.203 -15 -4.1345015933E+00 1.386E-03 0.204 -16 -4.1345018097E+00 1.079E-03 0.202 -17 -4.1345018299E+00 4.124E-04 0.214 -18 -4.1345018532E+00 2.797E-04 0.193 -19 -4.1345018645E+00 1.985E-04 0.195 -20 -4.1345018689E+00 1.190E-04 0.193 -21 -4.1345018701E+00 8.897E-05 0.192 -22 -4.1345018707E+00 6.860E-05 0.187 -23 -4.1345018695E+00 3.475E-05 0.188 -24 -4.1345018754E+00 2.794E-05 0.189 -25 -4.1345018745E+00 2.201E-05 0.186 -26 -4.1345018754E+00 1.941E-05 0.181 -27 -4.1345018746E+00 1.096E-05 0.182 -28 -4.1345018749E+00 8.614E-06 0.191 -29 -4.1345018753E+00 6.151E-06 0.187 -30 -4.1345018751E+00 4.256E-06 0.177 -31 -4.1345018754E+00 2.869E-06 0.185 -32 -4.1345018750E+00 2.705E-06 0.174 -33 -4.1345018756E+00 1.224E-06 0.168 -34 -4.1345018761E+00 6.589E-07 0.169 +1 -4.1135161801E+00 2.330E-01 0.588 +2 -4.1348749435E+00 2.040E-01 0.185 +3 -4.1357402521E+00 1.536E-01 0.195 +4 -4.1344200612E+00 6.373E-02 0.193 +5 -4.1344451412E+00 4.367E-02 0.182 +6 -4.1344156049E+00 3.204E-02 0.215 +7 -4.1344611030E+00 2.958E-02 0.184 +8 -4.1344792252E+00 2.063E-02 0.191 +9 -4.1345173578E+00 3.078E-02 0.184 +10 -4.1345123184E+00 2.510E-02 0.208 +11 -4.1345129347E+00 1.606E-02 0.195 +12 -4.1345019871E+00 6.539E-03 0.177 +13 -4.1345012037E+00 3.202E-03 0.186 +14 -4.1345019142E+00 3.805E-03 0.183 +15 -4.1345015933E+00 1.386E-03 0.179 +16 -4.1345018097E+00 1.079E-03 0.177 +17 -4.1345018299E+00 4.124E-04 0.174 +18 -4.1345018532E+00 2.797E-04 0.205 +19 -4.1345018645E+00 1.985E-04 0.171 +20 -4.1345018689E+00 1.190E-04 0.168 +21 -4.1345018701E+00 8.897E-05 0.196 +22 -4.1345018707E+00 6.860E-05 0.167 +23 -4.1345018695E+00 3.475E-05 0.162 +24 -4.1345018754E+00 2.794E-05 0.172 +25 -4.1345018745E+00 2.201E-05 0.159 +26 -4.1345018754E+00 1.941E-05 0.159 +27 -4.1345018746E+00 1.096E-05 0.162 +28 -4.1345018749E+00 8.614E-06 0.155 +29 -4.1345018753E+00 6.151E-06 0.162 +30 -4.1345018751E+00 4.256E-06 0.154 +31 -4.1345018754E+00 2.869E-06 0.157 +32 -4.1345018750E+00 2.705E-06 0.155 +33 -4.1345018756E+00 1.224E-06 0.150 +34 -4.1345018761E+00 6.589E-07 0.151 Total number of SCF: 34 ==================================================================== Energy and force calculation @@ -152,12 +155,12 @@ Self and correction energy : -5.7507750201E+01 (Ha) -Entropy*kb*T : -1.0857888714E-02 (Ha) Fermi level : 2.6123454194E-01 (Ha) DFT-D3 correction : -4.7245060404E-02 (Ha) -RMS force : 3.8688892081E-07 (Ha/Bohr) -Maximum force : 6.4648991273E-07 (Ha/Bohr) -Time for force calculation : 0.427 (sec) +RMS force : 3.8689417063E-07 (Ha/Bohr) +Maximum force : 6.4649742683E-07 (Ha/Bohr) +Time for force calculation : 0.052 (sec) Pressure : 5.5230544085E+01 (GPa) Maximum stress : 5.5230544767E+01 (GPa) -Time for stress calculation : 0.078 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -171,19 +174,19 @@ Mesh spacing : 0.173631 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2051939339E+00 3.356E-01 0.181 -2 -4.1907158208E+00 2.557E-01 0.184 -3 -4.1669378553E+00 4.949E-02 0.177 -4 -4.1675293619E+00 2.445E-02 0.172 -5 -4.1681489490E+00 9.569E-03 0.171 -6 -4.1681971761E+00 7.383E-03 0.175 -7 -4.1681922393E+00 5.899E-04 0.167 -8 -4.1681924012E+00 2.223E-04 0.165 -9 -4.1681924190E+00 3.228E-05 0.163 -10 -4.1681924222E+00 2.564E-05 0.164 -11 -4.1681924256E+00 3.885E-06 0.148 -12 -4.1681924142E+00 1.761E-06 0.155 -13 -4.1681924240E+00 6.005E-07 0.153 +1 -4.2051939339E+00 3.356E-01 0.155 +2 -4.1907158208E+00 2.557E-01 0.156 +3 -4.1669378553E+00 4.949E-02 0.153 +4 -4.1675293619E+00 2.445E-02 0.151 +5 -4.1681489490E+00 9.569E-03 0.151 +6 -4.1681971761E+00 7.383E-03 0.149 +7 -4.1681922393E+00 5.899E-04 0.147 +8 -4.1681924012E+00 2.223E-04 0.139 +9 -4.1681924190E+00 3.228E-05 0.132 +10 -4.1681924222E+00 2.564E-05 0.137 +11 -4.1681924256E+00 3.885E-06 0.129 +12 -4.1681924142E+00 1.761E-06 0.131 +13 -4.1681924240E+00 6.005E-07 0.141 Total number of SCF: 13 ==================================================================== Energy and force calculation @@ -193,19 +196,19 @@ Total free energy : -3.3390885202E+01 (Ha) Band structure energy : -1.9442663465E+00 (Ha) Exchange correlation energy : -1.1822875174E+01 (Ha) Self and correction energy : -5.7507984126E+01 (Ha) --Entropy*kb*T : -1.2882149282E-09 (Ha) -Fermi level : 1.0972959871E-01 (Ha) +-Entropy*kb*T : -1.2882148909E-09 (Ha) +Fermi level : 1.0972959819E-01 (Ha) DFT-D3 correction : -4.5345809179E-02 (Ha) -RMS force : 6.4932237410E-07 (Ha/Bohr) -Maximum force : 1.2842204254E-06 (Ha/Bohr) -Time for force calculation : 0.138 (sec) +RMS force : 6.4932254528E-07 (Ha/Bohr) +Maximum force : 1.2842208396E-06 (Ha/Bohr) +Time for force calculation : 0.050 (sec) Pressure : -9.7426725336E+00 (GPa) Maximum stress : 9.7426725337E+00 (GPa) -Time for stress calculation : 0.053 (sec) +Time for stress calculation : 0.046 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 11.034764919105 11.034764919105 11.034764919105 +CELL: 11.0347649191048 11.0347649191048 11.0347649191048 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -215,16 +218,16 @@ Mesh spacing : 0.169766 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1720118767E+00 4.339E-02 0.180 -2 -4.1718796354E+00 3.074E-02 0.169 -3 -4.1716542213E+00 6.620E-03 0.173 -4 -4.1716416971E+00 3.687E-03 0.174 -5 -4.1716415029E+00 9.409E-04 0.162 -6 -4.1716416799E+00 4.404E-04 0.167 -7 -4.1716417990E+00 4.845E-05 0.164 -8 -4.1716418252E+00 1.754E-05 0.162 -9 -4.1716418008E+00 1.966E-06 0.150 -10 -4.1716418051E+00 8.727E-07 0.153 +1 -4.1720118767E+00 4.339E-02 0.157 +2 -4.1718796354E+00 3.074E-02 0.156 +3 -4.1716542213E+00 6.620E-03 0.136 +4 -4.1716416971E+00 3.687E-03 0.150 +5 -4.1716415029E+00 9.409E-04 0.142 +6 -4.1716416799E+00 4.404E-04 0.144 +7 -4.1716417990E+00 4.845E-05 0.139 +8 -4.1716418252E+00 1.754E-05 0.138 +9 -4.1716418008E+00 1.966E-06 0.134 +10 -4.1716418051E+00 8.727E-07 0.131 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -234,19 +237,19 @@ Total free energy : -3.3414997402E+01 (Ha) Band structure energy : -1.5462975353E+00 (Ha) Exchange correlation energy : -1.1957575329E+01 (Ha) Self and correction energy : -5.7507992548E+01 (Ha) --Entropy*kb*T : -4.8983406640E-09 (Ha) -Fermi level : 1.2593292603E-01 (Ha) +-Entropy*kb*T : -4.8983251699E-09 (Ha) +Fermi level : 1.2593274322E-01 (Ha) DFT-D3 correction : -4.1862961304E-02 (Ha) -RMS force : 3.6331360652E-07 (Ha/Bohr) -Maximum force : 7.2344156744E-07 (Ha/Bohr) -Time for force calculation : 0.172 (sec) -Pressure : -5.4528702692E+00 (GPa) -Maximum stress : 5.4528702692E+00 (GPa) -Time for stress calculation : 0.066 (sec) +RMS force : 3.6331352364E-07 (Ha/Bohr) +Maximum force : 7.2344141254E-07 (Ha/Bohr) +Time for force calculation : 0.031 (sec) +Pressure : -5.4528702696E+00 (GPa) +Maximum stress : 5.4528702696E+00 (GPa) +Time for stress calculation : 0.048 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.729050921024 10.729050921024 10.729050921024 +CELL: 10.729050920984 10.729050920984 10.729050920984 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -256,38 +259,38 @@ Mesh spacing : 0.165062 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1743566280E+00 5.219E-02 0.185 -2 -4.1741627949E+00 3.675E-02 0.176 -3 -4.1738295123E+00 8.408E-03 0.178 -4 -4.1738081944E+00 4.278E-03 0.176 -5 -4.1738095729E+00 1.107E-03 0.184 -6 -4.1738099068E+00 4.850E-04 0.165 -7 -4.1738100955E+00 6.844E-05 0.164 -8 -4.1738100930E+00 2.064E-05 0.161 -9 -4.1738100817E+00 2.325E-06 0.159 -10 -4.1738100893E+00 9.090E-07 0.160 +1 -4.1743566280E+00 5.219E-02 0.161 +2 -4.1741627949E+00 3.675E-02 0.154 +3 -4.1738295123E+00 8.408E-03 0.150 +4 -4.1738081944E+00 4.278E-03 0.147 +5 -4.1738095729E+00 1.107E-03 0.146 +6 -4.1738099068E+00 4.850E-04 0.143 +7 -4.1738100955E+00 6.844E-05 0.138 +8 -4.1738100930E+00 2.064E-05 0.141 +9 -4.1738100817E+00 2.325E-06 0.136 +10 -4.1738100893E+00 9.090E-07 0.156 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1785626453E+00 (Ha/atom) Total free energy : -3.3428501163E+01 (Ha) -Band structure energy : -1.0198810312E+00 (Ha) +Band structure energy : -1.0198810311E+00 (Ha) Exchange correlation energy : -1.2133856964E+01 (Ha) Self and correction energy : -5.7507987871E+01 (Ha) --Entropy*kb*T : -4.0734198986E-08 (Ha) -Fermi level : 1.4723320810E-01 (Ha) +-Entropy*kb*T : -4.0734203581E-08 (Ha) +Fermi level : 1.4723321354E-01 (Ha) DFT-D3 correction : -3.8020448266E-02 (Ha) -RMS force : 1.3469438659E-07 (Ha/Bohr) -Maximum force : 2.6745079532E-07 (Ha/Bohr) -Time for force calculation : 0.185 (sec) -Pressure : -1.6534003491E+00 (GPa) -Maximum stress : 1.6534003491E+00 (GPa) -Time for stress calculation : 0.058 (sec) +RMS force : 1.3469444830E-07 (Ha/Bohr) +Maximum force : 2.6745086066E-07 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : -1.6534003484E+00 (GPa) +Maximum stress : 1.6534003484E+00 (GPa) +Time for stress calculation : 0.051 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.5997298450549 10.5997298450549 10.5997298450549 +CELL: 10.5997298450885 10.5997298450885 10.5997298450885 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -297,38 +300,38 @@ Mesh spacing : 0.163073 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1740051122E+00 2.176E-02 0.186 -2 -4.1739683574E+00 1.533E-02 0.179 -3 -4.1739080276E+00 3.506E-03 0.173 -4 -4.1739044954E+00 1.824E-03 0.174 -5 -4.1739051213E+00 4.691E-04 0.167 -6 -4.1739052098E+00 1.988E-04 0.170 -7 -4.1739052417E+00 2.851E-05 0.166 -8 -4.1739052433E+00 8.740E-06 0.166 -9 -4.1739052411E+00 1.861E-06 0.164 -10 -4.1739052407E+00 4.547E-07 0.165 +1 -4.1740051122E+00 2.176E-02 0.152 +2 -4.1739683574E+00 1.533E-02 0.187 +3 -4.1739080276E+00 3.506E-03 0.148 +4 -4.1739044954E+00 1.824E-03 0.149 +5 -4.1739051213E+00 4.691E-04 0.177 +6 -4.1739052098E+00 1.988E-04 0.145 +7 -4.1739052417E+00 2.851E-05 0.139 +8 -4.1739052433E+00 8.740E-06 0.142 +9 -4.1739052411E+00 1.861E-06 0.137 +10 -4.1739052407E+00 4.547E-07 0.133 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1786537062E+00 (Ha/atom) Total free energy : -3.3429229650E+01 (Ha) -Band structure energy : -7.8191150215E-01 (Ha) +Band structure energy : -7.8191150222E-01 (Ha) Exchange correlation energy : -1.2212678177E+01 (Ha) Self and correction energy : -5.7507979550E+01 (Ha) --Entropy*kb*T : -1.1806522851E-07 (Ha) -Fermi level : 1.5679455549E-01 (Ha) +-Entropy*kb*T : -1.1806519628E-07 (Ha) +Fermi level : 1.5679454314E-01 (Ha) DFT-D3 correction : -3.7987724081E-02 (Ha) -RMS force : 3.1709676414E-07 (Ha/Bohr) -Maximum force : 6.3184119070E-07 (Ha/Bohr) -Time for force calculation : 0.243 (sec) -Pressure : 8.0708442029E-01 (GPa) -Maximum stress : 8.0708442030E-01 (GPa) -Time for stress calculation : 0.062 (sec) +RMS force : 3.1709656528E-07 (Ha/Bohr) +Maximum force : 6.3184071511E-07 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 8.0708441872E-01 (GPa) +Maximum stress : 8.0708441874E-01 (GPa) +Time for stress calculation : 0.054 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6424964059353 10.6424964059353 10.6424964059353 +CELL: 10.6424964059008 10.6424964059008 10.6424964059008 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -338,37 +341,37 @@ Mesh spacing : 0.163731 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739453063E+00 7.138E-03 0.175 -2 -4.1739411277E+00 5.052E-03 0.178 -3 -4.1739344744E+00 1.118E-03 0.166 -4 -4.1739341357E+00 6.201E-04 0.174 -5 -4.1739342357E+00 1.586E-04 0.170 -6 -4.1739342570E+00 6.704E-05 0.170 -7 -4.1739342509E+00 8.692E-06 0.162 -8 -4.1739342472E+00 2.710E-06 0.159 -9 -4.1739342637E+00 8.199E-07 0.158 +1 -4.1739453062E+00 7.138E-03 0.157 +2 -4.1739411277E+00 5.052E-03 0.155 +3 -4.1739344744E+00 1.118E-03 0.135 +4 -4.1739341357E+00 6.201E-04 0.161 +5 -4.1739342356E+00 1.586E-04 0.142 +6 -4.1739342569E+00 6.704E-05 0.144 +7 -4.1739342509E+00 8.692E-06 0.139 +8 -4.1739342472E+00 2.710E-06 0.137 +9 -4.1739342636E+00 8.199E-07 0.137 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1786758697E+00 (Ha/atom) +Free energy per atom : -4.1786758696E+00 (Ha/atom) Total free energy : -3.3429406957E+01 (Ha) -Band structure energy : -8.6166258348E-01 (Ha) -Exchange correlation energy : -1.2186330081E+01 (Ha) +Band structure energy : -8.6166258444E-01 (Ha) +Exchange correlation energy : -1.2186330080E+01 (Ha) Self and correction energy : -5.7507981968E+01 (Ha) --Entropy*kb*T : -8.2116984819E-08 (Ha) -Fermi level : 1.5359566269E-01 (Ha) +-Entropy*kb*T : -8.2115768095E-08 (Ha) +Fermi level : 1.5359499969E-01 (Ha) DFT-D3 correction : -3.7932847981E-02 (Ha) -RMS force : 2.5255016645E-07 (Ha/Bohr) -Maximum force : 5.0561431170E-07 (Ha/Bohr) -Time for force calculation : 0.230 (sec) -Pressure : -8.3794893986E-02 (GPa) -Maximum stress : 8.3794893989E-02 (GPa) -Time for stress calculation : 0.059 (sec) +RMS force : 2.5254953140E-07 (Ha/Bohr) +Maximum force : 5.0561901548E-07 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -8.3808885974E-02 (GPa) +Maximum stress : 8.3808885975E-02 (GPa) +Time for stress calculation : 0.051 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6384884752326 10.6384884752326 10.6384884752326 +CELL: 10.638487868686 10.638487868686 10.638487868686 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -378,35 +381,35 @@ Mesh spacing : 0.163669 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739342490E+00 6.706E-04 0.178 -2 -4.1739342083E+00 4.742E-04 0.163 -3 -4.1739341575E+00 1.057E-04 0.158 -4 -4.1739341473E+00 5.774E-05 0.165 -5 -4.1739341487E+00 1.478E-05 0.156 -6 -4.1739341639E+00 6.267E-06 0.153 -7 -4.1739341560E+00 8.032E-07 0.155 +1 -4.1739342490E+00 6.707E-04 0.153 +2 -4.1739342083E+00 4.742E-04 0.145 +3 -4.1739341574E+00 1.057E-04 0.135 +4 -4.1739341472E+00 5.775E-05 0.145 +5 -4.1739341486E+00 1.478E-05 0.136 +6 -4.1739341638E+00 6.268E-06 0.138 +7 -4.1739341559E+00 8.034E-07 0.137 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1786761578E+00 (Ha/atom) Total free energy : -3.3429409262E+01 (Ha) -Band structure energy : -8.5423427876E-01 (Ha) -Exchange correlation energy : -1.2188786902E+01 (Ha) +Band structure energy : -8.5423315318E-01 (Ha) +Exchange correlation energy : -1.2188787275E+01 (Ha) Self and correction energy : -5.7507981739E+01 (Ha) --Entropy*kb*T : -8.4919806622E-08 (Ha) -Fermi level : 1.5389401206E-01 (Ha) -DFT-D3 correction : -3.7936014311E-02 (Ha) -RMS force : 2.3615001674E-07 (Ha/Bohr) -Maximum force : 4.7234161203E-07 (Ha/Bohr) -Time for force calculation : 0.195 (sec) -Pressure : -3.5096597192E-03 (GPa) -Maximum stress : 3.5096597359E-03 (GPa) -Time for stress calculation : 0.059 (sec) +-Entropy*kb*T : -8.4920208224E-08 (Ha) +Fermi level : 1.5389404132E-01 (Ha) +DFT-D3 correction : -3.7936014813E-02 (Ha) +RMS force : 2.3613979444E-07 (Ha/Bohr) +Maximum force : 4.7232532463E-07 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : -3.4974684517E-03 (GPa) +Maximum stress : 3.4974684916E-03 (GPa) +Time for stress calculation : 0.051 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6383139590108 10.6383139590108 10.6383139590108 +CELL: 10.6383139864442 10.6383139864442 10.6383139864442 CHEB_DEGREE: 41 *************************************************************************** Reinitialization @@ -416,33 +419,33 @@ Mesh spacing : 0.163666 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739341417E+00 2.900E-05 0.176 -2 -4.1739341461E+00 2.051E-05 0.164 -3 -4.1739341475E+00 4.569E-06 0.162 -4 -4.1739341432E+00 2.495E-06 0.161 -5 -4.1739341425E+00 6.269E-07 0.158 +1 -4.1739341416E+00 2.889E-05 0.146 +2 -4.1739341460E+00 2.043E-05 0.142 +3 -4.1739341474E+00 4.553E-06 0.145 +4 -4.1739341431E+00 2.486E-06 0.136 +5 -4.1739341424E+00 6.246E-07 0.125 Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1786761623E+00 (Ha/atom) -Total free energy : -3.3429409299E+01 (Ha) -Band structure energy : -8.5391010463E-01 (Ha) -Exchange correlation energy : -1.2188894527E+01 (Ha) +Total free energy : -3.3429409298E+01 (Ha) +Band structure energy : -8.5391017022E-01 (Ha) +Exchange correlation energy : -1.2188894501E+01 (Ha) Self and correction energy : -5.7507981729E+01 (Ha) --Entropy*kb*T : -8.5041442646E-08 (Ha) -Fermi level : 1.5390704071E-01 (Ha) -DFT-D3 correction : -3.7936159058E-02 (Ha) -RMS force : 2.2638981419E-07 (Ha/Bohr) -Maximum force : 4.5276931481E-07 (Ha/Bohr) -Time for force calculation : 0.229 (sec) -Pressure : -9.7503367480E-07 (GPa) -Maximum stress : 9.7505240550E-07 (GPa) -Time for stress calculation : 0.059 (sec) +-Entropy*kb*T : -8.5041420537E-08 (Ha) +Fermi level : 1.5390703679E-01 (Ha) +DFT-D3 correction : -3.7936159035E-02 (Ha) +RMS force : 2.2639279798E-07 (Ha/Bohr) +Maximum force : 4.5277383179E-07 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : -1.2759771596E-06 (GPa) +Maximum stress : 1.2759971662E-06 (GPa) +Time for stress calculation : 0.052 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 37.299 sec +Total walltime : 21.319 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refgeopt b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refgeopt index 83da3a2b..be7bc14e 100644 --- a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refgeopt +++ b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refgeopt @@ -6,9 +6,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.5226163597E+01 -2.2114176559E-05 -9.9229404638E-05 - -2.2114176559E-05 -5.5226190348E+01 -1.4050349920E-04 - -9.9229404638E-05 -1.4050349920E-04 -5.5226122849E+01 + -5.5226163597E+01 -2.2114504206E-05 -9.9228404657E-05 + -2.2114504206E-05 -5.5226190348E+01 -1.4050561002E-04 + -9.9228404657E-05 -1.4050561002E-04 -5.5226122849E+01 :RELAXSTEP: 2 :CELL: 1.1286000000E+01 1.1286000000E+01 1.1286000000E+01 :VOLUME: 1.4375406617E+03 @@ -17,9 +17,9 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 9.7430783371E+00 3.2061966641E-09 -1.5632236255E-09 - 3.2061966641E-09 9.7430783318E+00 5.2575564081E-10 - -1.5632236255E-09 5.2575564081E-10 9.7430783317E+00 + 9.7430783376E+00 3.2066402706E-09 -1.5639203841E-09 + 3.2066402706E-09 9.7430783322E+00 5.2512263828E-10 + -1.5639203841E-09 5.2512263828E-10 9.7430783321E+00 :RELAXSTEP: 3 :CELL: 1.1034738473E+01 1.1034738473E+01 1.1034738473E+01 :VOLUME: 1.3436499307E+03 @@ -28,53 +28,53 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 5.4731470725E+00 -5.4839989277E-10 -1.0803226292E-10 - -5.4839989277E-10 5.4731470715E+00 -2.8469627994E-10 - -1.0803226292E-10 -2.8469627994E-10 5.4731470715E+00 + 5.4731519395E+00 -2.6192341358E-10 1.8044691320E-10 + -2.6192341358E-10 5.4731519386E+00 5.4361040468E-12 + 1.8044691320E-10 5.4361040468E-12 5.4731519385E+00 :RELAXSTEP: 4 -:CELL: 1.0726459318E+01 1.0726459318E+01 1.0726459318E+01 -:VOLUME: 1.2341534735E+03 +:CELL: 1.0726458700E+01 1.0726458700E+01 1.0726458700E+01 +:VOLUME: 1.2341532601E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.6283817893E+00 4.6755416885E-10 2.8477407256E-10 - 4.6755416885E-10 1.6283817894E+00 3.5737816005E-10 - 2.8477407256E-10 3.5737816005E-10 1.6283817894E+00 + 1.6283716304E+00 4.6789702999E-10 2.8474550297E-10 + 4.6789702999E-10 1.6283716305E+00 3.5774528272E-10 + 2.8474550297E-10 3.5774528272E-10 1.6283716305E+00 :RELAXSTEP: 5 -:CELL: 1.0599561346E+01 1.0599561346E+01 1.0599561346E+01 -:VOLUME: 1.1908681447E+03 +:CELL: 1.0599561768E+01 1.0599561768E+01 1.0599561768E+01 +:VOLUME: 1.1908682869E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.9333146522E-01 7.9742322940E-10 6.7437799568E-10 - 7.9742322940E-10 -7.9333146948E-01 7.2571698726E-10 - 6.7437799568E-10 7.2571698726E-10 -7.9333146948E-01 + -7.9332230091E-01 7.9994192314E-10 6.7256654571E-10 + 7.9994192314E-10 -7.9332230519E-01 7.2588883764E-10 + 6.7256654571E-10 7.2588883764E-10 -7.9332230519E-01 :RELAXSTEP: 6 -:CELL: 1.0641465766E+01 1.0641465766E+01 1.0641465766E+01 -:VOLUME: 1.2050480289E+03 +:CELL: 1.0641465692E+01 1.0641465692E+01 1.0641465692E+01 +:VOLUME: 1.2050480039E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 8.0855923606E-02 6.0679993055E-10 7.7926663703E-10 - 6.0679993055E-10 8.0855924668E-02 7.1021538921E-10 - 7.7926663703E-10 7.1021538921E-10 8.0855924667E-02 + 8.0854454301E-02 6.0605969562E-10 7.7961746189E-10 + 6.0605969562E-10 8.0854455362E-02 7.0970744249E-10 + 7.7961746189E-10 7.0970744249E-10 8.0854455363E-02 :RELAXSTEP: 7 -:CELL: 1.0637603755E+01 1.0637603755E+01 1.0637603755E+01 -:VOLUME: 1.2037364935E+03 +:CELL: 1.0637603750E+01 1.0637603750E+01 1.0637603750E+01 +:VOLUME: 1.2037364919E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 3.3167192079E-03 7.2597476461E-10 6.9157202984E-10 - 7.2597476461E-10 3.3167198458E-03 7.0812688554E-10 - 6.9157202984E-10 7.0812688554E-10 3.3167198544E-03 + 3.3166228926E-03 7.2562647855E-10 6.9181591743E-10 + 7.2562647855E-10 3.3166235182E-03 7.0576086825E-10 + 6.9181591743E-10 7.0576086825E-10 3.3166235086E-03 :RELAXSTEP: 8 :CELL: 1.0637439184E+01 1.0637439184E+01 1.0637439184E+01 :VOLUME: 1.2036806265E+03 @@ -83,6 +83,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 5.1183713458E-05 -1.0337762719E-13 -4.2079295843E-12 - -1.0337762719E-13 5.1183707027E-05 -2.2302083197E-12 - -4.2079295843E-12 -2.2302083197E-12 5.1183710498E-05 + 5.1182331112E-05 1.4242442287E-09 1.4226475300E-09 + 1.4242442287E-09 5.1182326366E-05 1.4249149774E-09 + 1.4226475300E-09 1.4249149774E-09 5.1182321619E-05 diff --git a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout index 466f37a5..60f9818a 100644 --- a/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout +++ b/tests/Si8_cell_geopt_d3/standard/Si8_cell_geopt_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:38:29 2023 * +* Start time: Tue Sep 5 11:54:34 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -44,6 +44,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -68,6 +69,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -89,10 +91,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 7.52 7.52 7.52 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 35.43 MB -Estimated memory per processor : 755.86 kB +Estimated total memory usage : 41.72 MB +Estimated memory per processor : 890.07 kB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -106,45 +109,45 @@ Mesh spacing : 0.310909 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1340043439E+00 2.433E-01 0.091 -2 -4.1370721139E+00 1.842E-01 0.022 -3 -4.1346481245E+00 7.958E-02 0.021 +1 -4.1340043439E+00 2.433E-01 0.076 +2 -4.1370721139E+00 1.842E-01 0.028 +3 -4.1346481245E+00 7.958E-02 0.020 4 -4.1344525431E+00 5.536E-02 0.020 5 -4.1344198013E+00 4.595E-02 0.020 6 -4.1344483185E+00 4.104E-02 0.019 7 -4.1345897792E+00 5.605E-02 0.020 -8 -4.1346596120E+00 5.922E-02 0.024 +8 -4.1346596120E+00 5.922E-02 0.020 9 -4.1345573763E+00 3.450E-02 0.020 -10 -4.1345518967E+00 3.155E-02 0.019 +10 -4.1345518967E+00 3.155E-02 0.020 11 -4.1345600608E+00 3.456E-02 0.019 -12 -4.1345562005E+00 3.257E-02 0.020 -13 -4.1345460782E+00 2.910E-02 0.019 +12 -4.1345562005E+00 3.257E-02 0.019 +13 -4.1345460782E+00 2.910E-02 0.021 14 -4.1345366701E+00 2.515E-02 0.021 -15 -4.1345086555E+00 7.830E-03 0.019 +15 -4.1345086555E+00 7.830E-03 0.020 16 -4.1345073637E+00 5.410E-03 0.019 -17 -4.1345075741E+00 2.560E-03 0.019 +17 -4.1345075741E+00 2.560E-03 0.018 18 -4.1345081370E+00 1.555E-03 0.019 19 -4.1345083494E+00 1.423E-03 0.019 -20 -4.1345083385E+00 6.890E-04 0.019 +20 -4.1345083385E+00 6.890E-04 0.018 21 -4.1345083978E+00 4.464E-04 0.019 22 -4.1345084272E+00 3.894E-04 0.018 23 -4.1345084362E+00 2.432E-04 0.018 -24 -4.1345084419E+00 1.897E-04 0.018 +24 -4.1345084419E+00 1.897E-04 0.021 25 -4.1345084449E+00 1.495E-04 0.018 26 -4.1345084450E+00 9.000E-05 0.018 -27 -4.1345084430E+00 8.113E-05 0.018 -28 -4.1345084463E+00 4.879E-05 0.018 +27 -4.1345084430E+00 8.113E-05 0.019 +28 -4.1345084463E+00 4.879E-05 0.017 29 -4.1345084441E+00 4.226E-05 0.018 30 -4.1345084435E+00 2.256E-05 0.018 -31 -4.1345084444E+00 1.540E-05 0.018 +31 -4.1345084444E+00 1.540E-05 0.017 32 -4.1345084463E+00 1.072E-05 0.017 33 -4.1345084456E+00 7.506E-06 0.017 34 -4.1345084460E+00 5.713E-06 0.017 -35 -4.1345084447E+00 3.522E-06 0.018 +35 -4.1345084447E+00 3.522E-06 0.017 36 -4.1345084451E+00 3.139E-06 0.016 37 -4.1345084447E+00 2.300E-06 0.016 38 -4.1345084442E+00 1.667E-06 0.016 -39 -4.1345084486E+00 1.222E-06 0.017 +39 -4.1345084486E+00 1.222E-06 0.016 40 -4.1345084480E+00 8.836E-07 0.015 Total number of SCF: 40 ==================================================================== @@ -158,12 +161,12 @@ Self and correction energy : -5.7507671648E+01 (Ha) -Entropy*kb*T : -1.0856521046E-02 (Ha) Fermi level : 2.6123457647E-01 (Ha) DFT-D3 correction : -4.7245060404E-02 (Ha) -RMS force : 4.4820759924E-07 (Ha/Bohr) -Maximum force : 7.2999671182E-07 (Ha/Bohr) -Time for force calculation : 0.141 (sec) +RMS force : 4.4821152207E-07 (Ha/Bohr) +Maximum force : 7.3000291679E-07 (Ha/Bohr) +Time for force calculation : 0.038 (sec) Pressure : 5.5226158931E+01 (GPa) Maximum stress : 5.5226190348E+01 (GPa) -Time for stress calculation : 0.056 (sec) +Time for stress calculation : 0.048 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -177,17 +180,17 @@ Mesh spacing : 0.3762 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2056103975E+00 3.334E-01 0.021 +1 -4.2056103975E+00 3.334E-01 0.019 2 -4.1908126955E+00 2.575E-01 0.017 3 -4.1666011782E+00 4.991E-02 0.017 4 -4.1683103119E+00 3.284E-02 0.017 5 -4.1681366525E+00 8.754E-03 0.016 6 -4.1681971140E+00 3.297E-03 0.017 -7 -4.1681954326E+00 7.569E-04 0.017 +7 -4.1681954326E+00 7.569E-04 0.015 8 -4.1681955978E+00 2.324E-04 0.016 9 -4.1681955931E+00 5.041E-05 0.015 -10 -4.1681955963E+00 1.380E-05 0.016 -11 -4.1681956026E+00 9.371E-06 0.016 +10 -4.1681955963E+00 1.380E-05 0.015 +11 -4.1681956026E+00 9.371E-06 0.014 12 -4.1681956044E+00 7.131E-07 0.015 Total number of SCF: 12 ==================================================================== @@ -196,21 +199,21 @@ Total number of SCF: 12 Free energy per atom : -4.1738638305E+00 (Ha/atom) Total free energy : -3.3390910644E+01 (Ha) Band structure energy : -1.9441530013E+00 (Ha) -Exchange correlation energy : -1.1822953123E+01 (Ha) +Exchange correlation energy : -1.1822953122E+01 (Ha) Self and correction energy : -5.7507739511E+01 (Ha) --Entropy*kb*T : -1.2993012123E-09 (Ha) -Fermi level : 1.0965774067E-01 (Ha) +-Entropy*kb*T : -1.2993012265E-09 (Ha) +Fermi level : 1.0965774065E-01 (Ha) DFT-D3 correction : -4.5345809179E-02 (Ha) -RMS force : 1.0685860729E-11 (Ha/Bohr) -Maximum force : 1.4155159135E-11 (Ha/Bohr) -Time for force calculation : 0.054 (sec) -Pressure : -9.7430783335E+00 (GPa) -Maximum stress : 9.7430783371E+00 (GPa) -Time for stress calculation : 0.030 (sec) +RMS force : 1.0683093269E-11 (Ha/Bohr) +Maximum force : 1.4147859934E-11 (Ha/Bohr) +Time for force calculation : 0.018 (sec) +Pressure : -9.7430783340E+00 (GPa) +Maximum stress : 9.7430783376E+00 (GPa) +Time for stress calculation : 0.026 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 11.0347384728232 11.0347384728232 11.0347384728232 +CELL: 11.0347384728128 11.0347384728128 11.0347384728128 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -220,39 +223,39 @@ Mesh spacing : 0.367825 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1720480490E+00 4.217E-02 0.020 -2 -4.1719041247E+00 3.145E-02 0.017 -3 -4.1716580664E+00 4.302E-03 0.016 -4 -4.1716567750E+00 3.565E-03 0.016 -5 -4.1716578597E+00 7.185E-04 0.015 -6 -4.1716580642E+00 4.770E-04 0.016 -7 -4.1716582188E+00 8.550E-05 0.015 -8 -4.1716582192E+00 2.555E-05 0.016 -9 -4.1716582077E+00 7.067E-06 0.016 -10 -4.1716582166E+00 2.640E-06 0.015 -11 -4.1716582114E+00 5.949E-07 0.015 +1 -4.1720480489E+00 4.217E-02 0.018 +2 -4.1719041246E+00 3.145E-02 0.016 +3 -4.1716580664E+00 4.302E-03 0.015 +4 -4.1716567749E+00 3.565E-03 0.016 +5 -4.1716578596E+00 7.185E-04 0.015 +6 -4.1716580641E+00 4.770E-04 0.017 +7 -4.1716582187E+00 8.550E-05 0.015 +8 -4.1716582192E+00 2.555E-05 0.015 +9 -4.1716582076E+00 7.067E-06 0.015 +10 -4.1716582165E+00 2.640E-06 0.014 +11 -4.1716582113E+00 5.949E-07 0.043 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1768910140E+00 (Ha/atom) +Free energy per atom : -4.1768910139E+00 (Ha/atom) Total free energy : -3.3415128112E+01 (Ha) -Band structure energy : -1.5465265836E+00 (Ha) -Exchange correlation energy : -1.1957488642E+01 (Ha) +Band structure energy : -1.5465265845E+00 (Ha) +Exchange correlation energy : -1.1957488641E+01 (Ha) Self and correction energy : -5.7507793470E+01 (Ha) --Entropy*kb*T : -4.8423274312E-09 (Ha) -Fermi level : 1.2592263529E-01 (Ha) -DFT-D3 correction : -4.1862420857E-02 (Ha) -RMS force : 1.1189578999E-11 (Ha/Bohr) -Maximum force : 1.6573742036E-11 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : -5.4731470718E+00 (GPa) -Maximum stress : 5.4731470725E+00 (GPa) -Time for stress calculation : 0.030 (sec) +-Entropy*kb*T : -4.8406828891E-09 (Ha) +Fermi level : 1.2590526548E-01 (Ha) +DFT-D3 correction : -4.1862420856E-02 (Ha) +RMS force : 5.3291494968E-13 (Ha/Bohr) +Maximum force : 6.5015122670E-13 (Ha/Bohr) +Time for force calculation : 0.021 (sec) +Pressure : -5.4731519389E+00 (GPa) +Maximum stress : 5.4731519395E+00 (GPa) +Time for stress calculation : 0.027 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.7264593178065 10.7264593178065 10.7264593178065 +CELL: 10.7264586995681 10.7264586995681 10.7264586995681 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -262,39 +265,39 @@ Mesh spacing : 0.357549 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1744092632E+00 5.091E-02 0.019 -2 -4.1741957913E+00 3.779E-02 0.016 -3 -4.1738268374E+00 5.316E-03 0.015 -4 -4.1738240804E+00 4.224E-03 0.015 -5 -4.1738266239E+00 8.467E-04 0.015 -6 -4.1738270118E+00 5.237E-04 0.015 -7 -4.1738272578E+00 9.790E-05 0.014 -8 -4.1738272576E+00 2.415E-05 0.015 -9 -4.1738272452E+00 7.428E-06 0.015 -10 -4.1738272510E+00 2.809E-06 0.014 -11 -4.1738272473E+00 6.672E-07 0.015 +1 -4.1744092672E+00 5.091E-02 0.018 +2 -4.1741957945E+00 3.779E-02 0.017 +3 -4.1738268391E+00 5.316E-03 0.016 +4 -4.1738240821E+00 4.224E-03 0.016 +5 -4.1738266255E+00 8.467E-04 0.015 +6 -4.1738270135E+00 5.237E-04 0.016 +7 -4.1738272595E+00 9.790E-05 0.015 +8 -4.1738272593E+00 2.415E-05 0.015 +9 -4.1738272469E+00 7.428E-06 0.015 +10 -4.1738272527E+00 2.809E-06 0.015 +11 -4.1738272490E+00 6.673E-07 0.014 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1785788911E+00 (Ha/atom) -Total free energy : -3.3428631129E+01 (Ha) -Band structure energy : -1.0153790135E+00 (Ha) -Exchange correlation energy : -1.2135345411E+01 (Ha) +Free energy per atom : -4.1785788925E+00 (Ha/atom) +Total free energy : -3.3428631140E+01 (Ha) +Band structure energy : -1.0153778975E+00 (Ha) +Exchange correlation energy : -1.2135345782E+01 (Ha) Self and correction energy : -5.7507800674E+01 (Ha) --Entropy*kb*T : -4.1185377206E-08 (Ha) -Fermi level : 1.4740430358E-01 (Ha) -DFT-D3 correction : -3.8013150393E-02 (Ha) -RMS force : 1.8325211361E-12 (Ha/Bohr) -Maximum force : 2.8555304718E-12 (Ha/Bohr) -Time for force calculation : 0.068 (sec) -Pressure : -1.6283817893E+00 (GPa) -Maximum stress : 1.6283817894E+00 (GPa) -Time for stress calculation : 0.038 (sec) +-Entropy*kb*T : -4.1185581158E-08 (Ha) +Fermi level : 1.4740435297E-01 (Ha) +DFT-D3 correction : -3.8013148655E-02 (Ha) +RMS force : 1.9187276760E-12 (Ha/Bohr) +Maximum force : 2.9945795232E-12 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Pressure : -1.6283716305E+00 (GPa) +Maximum stress : 1.6283716305E+00 (GPa) +Time for stress calculation : 0.033 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.5995613462458 10.5995613462458 10.5995613462458 +CELL: 10.5995617680448 10.5995617680448 10.5995617680448 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -304,38 +307,38 @@ Mesh spacing : 0.353319 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1740210384E+00 2.068E-02 0.019 -2 -4.1739830642E+00 1.534E-02 0.016 -3 -4.1739199923E+00 2.218E-03 0.016 -4 -4.1739196952E+00 1.743E-03 0.016 -5 -4.1739205412E+00 3.603E-04 0.015 -6 -4.1739206294E+00 2.035E-04 0.016 -7 -4.1739206768E+00 3.694E-05 0.015 -8 -4.1739206726E+00 8.882E-06 0.015 -9 -4.1739206605E+00 2.532E-06 0.014 -10 -4.1739206656E+00 9.267E-07 0.015 +1 -4.1740210374E+00 2.068E-02 0.018 +2 -4.1739830638E+00 1.534E-02 0.016 +3 -4.1739199929E+00 2.218E-03 0.015 +4 -4.1739196958E+00 1.743E-03 0.018 +5 -4.1739205418E+00 3.603E-04 0.015 +6 -4.1739206299E+00 2.035E-04 0.015 +7 -4.1739206773E+00 3.694E-05 0.015 +8 -4.1739206732E+00 8.882E-06 0.015 +9 -4.1739206611E+00 2.532E-06 0.016 +10 -4.1739206662E+00 9.267E-07 0.014 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1786691733E+00 (Ha/atom) -Total free energy : -3.3429353386E+01 (Ha) -Band structure energy : -7.8179180493E-01 (Ha) -Exchange correlation energy : -1.2212729503E+01 (Ha) +Free energy per atom : -4.1786691738E+00 (Ha/atom) +Total free energy : -3.3429353390E+01 (Ha) +Band structure energy : -7.8179259695E-01 (Ha) +Exchange correlation energy : -1.2212729242E+01 (Ha) Self and correction energy : -5.7507796224E+01 (Ha) --Entropy*kb*T : -1.1713810398E-07 (Ha) -Fermi level : 1.5679119194E-01 (Ha) -DFT-D3 correction : -3.7988061740E-02 (Ha) -RMS force : 3.6264743615E-12 (Ha/Bohr) -Maximum force : 5.2167108943E-12 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : 7.9333146806E-01 (GPa) -Maximum stress : 7.9333146948E-01 (GPa) -Time for stress calculation : 0.040 (sec) +-Entropy*kb*T : -1.1713768049E-07 (Ha) +Fermi level : 1.5679116149E-01 (Ha) +DFT-D3 correction : -3.7988060894E-02 (Ha) +RMS force : 3.6598819387E-12 (Ha/Bohr) +Maximum force : 5.2598288902E-12 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 7.9332230376E-01 (GPa) +Maximum stress : 7.9332230519E-01 (GPa) +Time for stress calculation : 0.034 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6414657657741 10.6414657657741 10.6414657657741 +CELL: 10.6414656922727 10.6414656922727 10.6414656922727 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -345,37 +348,37 @@ Mesh spacing : 0.354716 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739594520E+00 6.788E-03 0.018 -2 -4.1739551974E+00 5.043E-03 0.016 +1 -4.1739594518E+00 6.788E-03 0.018 +2 -4.1739551972E+00 5.043E-03 0.015 3 -4.1739482914E+00 7.335E-04 0.015 -4 -4.1739482938E+00 5.851E-04 0.015 +4 -4.1739482938E+00 5.850E-04 0.015 5 -4.1739484139E+00 1.249E-04 0.015 -6 -4.1739484115E+00 6.757E-05 0.015 -7 -4.1739484303E+00 1.168E-05 0.015 +6 -4.1739484115E+00 6.757E-05 0.014 +7 -4.1739484303E+00 1.168E-05 0.014 8 -4.1739484275E+00 3.068E-06 0.015 -9 -4.1739484321E+00 8.873E-07 0.014 +9 -4.1739484321E+00 8.873E-07 0.013 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1786901295E+00 (Ha/atom) Total free energy : -3.3429521036E+01 (Ha) -Band structure energy : -8.5994917827E-01 (Ha) -Exchange correlation energy : -1.2186901241E+01 (Ha) +Band structure energy : -8.5994904211E-01 (Ha) +Exchange correlation energy : -1.2186901286E+01 (Ha) Self and correction energy : -5.7507798327E+01 (Ha) --Entropy*kb*T : -8.2035475240E-08 (Ha) -Fermi level : 1.5365428506E-01 (Ha) -DFT-D3 correction : -3.7933578747E-02 (Ha) -RMS force : 2.6899530826E-12 (Ha/Bohr) -Maximum force : 4.3390625162E-12 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : -8.0855924314E-02 (GPa) -Maximum stress : 8.0855924668E-02 (GPa) -Time for stress calculation : 0.049 (sec) +-Entropy*kb*T : -8.2035522493E-08 (Ha) +Fermi level : 1.5365428870E-01 (Ha) +DFT-D3 correction : -3.7933578800E-02 (Ha) +RMS force : 2.7173060608E-12 (Ha/Bohr) +Maximum force : 4.3949115224E-12 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -8.0854455009E-02 (GPa) +Maximum stress : 8.0854455363E-02 (GPa) +Time for stress calculation : 0.034 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6376037552336 10.6376037552336 10.6376037552336 +CELL: 10.6376037504279 10.6376037504279 10.6376037504279 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -385,36 +388,36 @@ Mesh spacing : 0.354587 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739484966E+00 6.271E-04 0.019 +1 -4.1739484966E+00 6.271E-04 0.017 2 -4.1739484458E+00 4.657E-04 0.015 -3 -4.1739483945E+00 6.757E-05 0.015 +3 -4.1739483945E+00 6.757E-05 0.014 4 -4.1739484035E+00 5.374E-05 0.014 -5 -4.1739484092E+00 1.138E-05 0.015 -6 -4.1739484003E+00 6.242E-06 0.015 +5 -4.1739484091E+00 1.138E-05 0.014 +6 -4.1739484003E+00 6.242E-06 0.014 7 -4.1739483945E+00 1.107E-06 0.014 -8 -4.1739484002E+00 2.788E-07 0.014 +8 -4.1739484002E+00 2.788E-07 0.013 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1786904950E+00 (Ha/atom) Total free energy : -3.3429523960E+01 (Ha) -Band structure energy : -8.5279288246E-01 (Ha) -Exchange correlation energy : -1.2189268148E+01 (Ha) +Band structure energy : -8.5279287353E-01 (Ha) +Exchange correlation energy : -1.2189268151E+01 (Ha) Self and correction energy : -5.7507798279E+01 (Ha) --Entropy*kb*T : -8.4732274799E-08 (Ha) -Fermi level : 1.5394168765E-01 (Ha) -DFT-D3 correction : -3.7936758564E-02 (Ha) -RMS force : 2.0630186644E-12 (Ha/Bohr) -Maximum force : 3.1672889191E-12 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : -3.3167196360E-03 (GPa) -Maximum stress : 3.3167198544E-03 (GPa) -Time for stress calculation : 0.038 (sec) +-Entropy*kb*T : -8.4732271952E-08 (Ha) +Fermi level : 1.5394168454E-01 (Ha) +DFT-D3 correction : -3.7936758568E-02 (Ha) +RMS force : 2.1045339336E-12 (Ha/Bohr) +Maximum force : 3.2406988083E-12 (Ha/Bohr) +Time for force calculation : 0.022 (sec) +Pressure : -3.3166233064E-03 (GPa) +Maximum stress : 3.3166235182E-03 (GPa) +Time for stress calculation : 0.034 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.6374391842123 10.6374391842123 10.6374391842123 +CELL: 10.6374391841887 10.6374391841887 10.6374391841887 CHEB_DEGREE: 23 *************************************************************************** Reinitialization @@ -424,10 +427,10 @@ Mesh spacing : 0.354581 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1739483881E+00 2.673E-05 0.017 -2 -4.1739483794E+00 1.984E-05 0.015 -3 -4.1739483781E+00 2.876E-06 0.015 -4 -4.1739483838E+00 2.280E-06 0.015 +1 -4.1739483881E+00 2.673E-05 0.016 +2 -4.1739483794E+00 1.984E-05 0.014 +3 -4.1739483781E+00 2.876E-06 0.014 +4 -4.1739483838E+00 2.280E-06 0.014 5 -4.1739483949E+00 4.842E-07 0.014 Total number of SCF: 5 ==================================================================== @@ -435,22 +438,22 @@ Total number of SCF: 5 ==================================================================== Free energy per atom : -4.1786905074E+00 (Ha/atom) Total free energy : -3.3429524059E+01 (Ha) -Band structure energy : -8.5248426386E-01 (Ha) +Band structure energy : -8.5248426388E-01 (Ha) Exchange correlation energy : -1.2189371192E+01 (Ha) Self and correction energy : -5.7507798276E+01 (Ha) --Entropy*kb*T : -8.4848932865E-08 (Ha) -Fermi level : 1.5395414381E-01 (Ha) +-Entropy*kb*T : -8.4848929029E-08 (Ha) +Fermi level : 1.5395414166E-01 (Ha) DFT-D3 correction : -3.7936899875E-02 (Ha) -RMS force : 4.1065715570E-12 (Ha/Bohr) -Maximum force : 4.8964444112E-12 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : -5.1183710328E-05 (GPa) -Maximum stress : 5.1183713458E-05 (GPa) -Time for stress calculation : 0.038 (sec) +RMS force : 5.1328355654E-12 (Ha/Bohr) +Maximum force : 6.8104577868E-12 (Ha/Bohr) +Time for force calculation : 0.021 (sec) +Pressure : -5.1182326366E-05 (GPa) +Maximum stress : 5.1182331112E-05 (GPa) +Time for stress calculation : 0.034 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 19.692 sec +Total walltime : 5.746 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt index 4404ee1a..8a0630d2 100644 --- a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt +++ b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.326192862944394E+01 +:E(Ha): -3.326192862927598E+01 :R(Bohr): 0.097714285714286 0.195428571428571 0.097714285714286 2.442857142857143 2.442857142857143 2.442857142857143 @@ -10,7 +10,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008273987089291 -0.001490810308984 -0.008274427377330 + -0.008273987467275 -0.001490810314334 -0.008274427413332 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2017504513E+01 -2.9140936432E+00 -4.2091233339E+00 - -2.9140936432E+00 -3.3407328034E+01 -2.9140842209E+00 - -4.2091233339E+00 -2.9140842209E+00 -3.2017514322E+01 + -3.2017504510E+01 -2.9140936333E+00 -4.2091233197E+00 + -2.9140936333E+00 -3.3407328027E+01 -2.9140842231E+00 + -4.2091233197E+00 -2.9140842231E+00 -3.2017514319E+01 :RELAXSTEP: 2 -:E(Ha): -3.326198655689409E+01 +:E(Ha): -3.326198655685604E+01 :R(Bohr): - 0.094207194200919 0.194796662274466 0.094207007576209 + 0.094207194127237 0.194796662287789 0.094207007647487 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -40,7 +40,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008004809440518 -0.001258268180763 -0.008004319356177 + -0.008004808552191 -0.001258267988238 -0.008004318454870 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -55,13 +55,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2037182081E+01 -2.8040987048E+00 -4.1568461732E+00 - -2.8040987048E+00 -3.3443794341E+01 -2.8040929713E+00 - -4.1568461732E+00 -2.8040929713E+00 -3.2037162897E+01 + -3.2037182019E+01 -2.8040986742E+00 -4.1568462060E+00 + -2.8040986742E+00 -3.3443794301E+01 -2.8040929474E+00 + -4.1568462060E+00 -2.8040929474E+00 -3.2037162885E+01 :RELAXSTEP: 3 -:E(Ha): -3.326257924602349E+01 +:E(Ha): -3.326257924449123E+01 :R(Bohr): - 0.045117692616498 0.187080331447084 0.045120511434477 + 0.045117887067791 0.187080362361944 0.045120706098755 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -70,7 +70,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.003980419647402 0.000906875547277 -0.003981023565121 + -0.003980436741140 0.000906870659224 -0.003981040298782 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2269976587E+01 -1.3124411354E+00 -3.6003946600E+00 - -1.3124411354E+00 -3.3792565689E+01 -1.3124307833E+00 - -3.6003946600E+00 -1.3124307833E+00 -3.2270012549E+01 + -3.2269975783E+01 -1.3124469043E+00 -3.6003963185E+00 + -1.3124469043E+00 -3.3792564882E+01 -1.3124365514E+00 + -3.6003963185E+00 -1.3124365514E+00 -3.2270011750E+01 :RELAXSTEP: 4 -:E(Ha): -3.326277556291114E+01 +:E(Ha): -3.326277556291896E+01 :R(Bohr): - 9.766263845633286 0.196719498334184 9.766260040365964 + 9.766263794929309 0.196719546401856 9.766259993962748 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -100,7 +100,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000482716881768 0.001975130100897 0.000481791540895 + 0.000482722942544 0.001975131368515 0.000481795916327 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2146229945E+01 1.5356805135E-01 -3.6935732004E+00 - 1.5356805135E-01 -3.3887613495E+01 1.5355457560E-01 - -3.6935732004E+00 1.5355457560E-01 -3.2146266733E+01 + -3.2146229130E+01 1.5356951521E-01 -3.6935742589E+00 + 1.5356951521E-01 -3.3887613480E+01 1.5355602983E-01 + -3.6935742589E+00 1.5355602983E-01 -3.2146265900E+01 :RELAXSTEP: 5 -:E(Ha): -3.326279982510469E+01 +:E(Ha): -3.326279982518505E+01 :R(Bohr): - 9.768330917504755 0.207047833490322 9.768322300077273 + 9.768330936332962 0.207047861991274 9.768322313898803 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -130,7 +130,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000301020409041 0.002409427969799 0.000300226460050 + 0.000301019263428 0.002409429143289 0.000300224556689 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.1973905204E+01 9.4314584599E-02 -3.9160379431E+00 - 9.4314584599E-02 -3.3892621400E+01 9.4287311346E-02 - -3.9160379431E+00 9.4287311346E-02 -3.1973904466E+01 + -3.1973904728E+01 9.4314102388E-02 -3.9160385569E+00 + 9.4314102388E-02 -3.3892621416E+01 9.4286812932E-02 + -3.9160385569E+00 9.4286812932E-02 -3.1973903992E+01 :RELAXSTEP: 6 -:E(Ha): -3.326386686794351E+01 +:E(Ha): -3.326386686929344E+01 :R(Bohr): - 0.021509094590829 0.404005203609970 0.021435576237851 + 0.021509011915501 0.404005265155599 0.021435426634858 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -160,7 +160,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 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2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -190,7 +190,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.013503579026939 0.005423011280785 0.013415727281596 + 0.013503606732403 0.005423014848971 0.013415621061996 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -205,13 +205,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7519922264E+01 2.5207625364E+00 -1.1538355882E+01 - 2.5207625364E+00 -3.3580131480E+01 2.5236136498E+00 - -1.1538355882E+01 2.5236136498E+00 -2.7521128820E+01 + -2.7519919726E+01 2.5207529251E+00 -1.1538360730E+01 + 2.5207529251E+00 -3.3580130807E+01 2.5236072412E+00 + -1.1538360730E+01 2.5236072412E+00 -2.7521127507E+01 :RELAXSTEP: 8 -:E(Ha): -3.326524602876675E+01 +:E(Ha): -3.326524601497316E+01 :R(Bohr): - 0.033833038967195 0.607880674038956 0.032848098528662 + 0.033834123261016 0.607881250731956 0.032847953308680 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -220,7 +220,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008640280901279 0.005316265802664 -0.008854376148153 + -0.008642021793618 0.005315795843344 -0.008852795724283 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -235,13 +235,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7353272678E+01 -1.5647223986E+00 -1.2047346060E+01 - -1.5647223986E+00 -3.3475027591E+01 -1.5572232718E+00 - -1.2047346060E+01 -1.5572232718E+00 -2.7351288347E+01 + -2.7353291407E+01 -1.5647876333E+00 -1.2047384715E+01 + -1.5647876333E+00 -3.3475042270E+01 -1.5573271090E+00 + -1.2047384715E+01 -1.5573271090E+00 -2.7351325478E+01 :RELAXSTEP: 9 -:E(Ha): -3.326553582404649E+01 +:E(Ha): -3.326553582051150E+01 :R(Bohr): - 0.003418959940148 0.608012063355266 0.002252074241580 + 0.003416862068282 0.608011554548550 0.002253603728380 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -250,7 +250,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.000616029119830 0.005855573705465 -0.000867336262534 + -0.000616324163757 0.005855549684786 -0.000866833057439 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 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9.754170881769088 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -310,7 +310,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.004862484421991 0.000908910052242 0.000955292121137 + 0.004853550553550 0.000908609811441 0.000964439700269 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -325,13 +325,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7298504336E+01 3.4077207466E-01 -1.4474904368E+01 - 3.4077207466E-01 -3.2466799244E+01 4.9833022895E-01 - -1.4474904368E+01 4.9833022895E-01 -2.7303203460E+01 + -2.7298528925E+01 3.4114286743E-01 -1.4475122142E+01 + 3.4114286743E-01 -3.2466726059E+01 4.9797100893E-01 + -1.4475122142E+01 4.9797100893E-01 -2.7303204735E+01 :RELAXSTEP: 12 -:E(Ha): -3.326655018262284E+01 +:E(Ha): -3.326654494749390E+01 :R(Bohr): - 0.043598641782773 0.829679016465955 9.722862415348439 + 0.043351905883452 0.829325502099571 9.723155204247083 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -340,11 +340,11 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.011092178497814 -0.000503661300513 -0.009217350491251 + 0.011024206049870 -0.000496643603726 -0.009167713375781 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 - -0.000000000000000 0.000000000000000 -0.000000000000000 + 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 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4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.033227993749723 0.000349812033320 -0.041047408651974 + 0.033192605633386 0.000355829801187 -0.040993294771419 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -385,13 +385,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8155993657E+01 -1.8080050837E+00 -1.3611000306E+01 - -1.8080050837E+00 -3.0795585943E+01 8.3010929983E-01 - -1.3611000306E+01 8.3010929983E-01 -2.8114370550E+01 + -2.8153168950E+01 -1.8058683229E+00 -1.3610117683E+01 + -1.8058683229E+00 -3.0801212269E+01 8.3025557036E-01 + -1.3610117683E+01 8.3025557036E-01 -2.8111533124E+01 :RELAXSTEP: 14 -:E(Ha): -3.328643114637578E+01 +:E(Ha): -3.328640197734683E+01 :R(Bohr): - 0.323162169739511 0.824023422141855 9.439670242762300 + 0.322889206319130 0.823751205162575 9.439921054243168 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -400,7 +400,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.055181854629651 0.003871495998815 -0.052067526867490 + 0.055159177470307 0.003872367127733 -0.052037751172819 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -415,13 +415,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9052946663E+01 -1.1726221242E+00 -1.1140166147E+01 - -1.1726221242E+00 -2.9063819460E+01 1.5246448537E+00 - -1.1140166147E+01 1.5246448537E+00 -2.9039846645E+01 + -2.9050225545E+01 -1.1725865864E+00 -1.1140001888E+01 + -1.1725865864E+00 -2.9069002468E+01 1.5255834177E+00 + -1.1140001888E+01 1.5255834177E+00 -2.9037256457E+01 :RELAXSTEP: 15 -:E(Ha): -3.330288359591297E+01 +:E(Ha): -3.330284853562649E+01 :R(Bohr): - 0.468439804382678 0.834215935333250 9.302591719472437 + 0.468177587379163 0.833950957527652 9.302854459550495 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -430,7 +430,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.061205766857679 0.011224043367124 -0.061071312563861 + 0.061189150979974 0.011221021334772 -0.061054886552392 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -445,13 +445,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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-0.000000000000000 0.000000000000000 @@ -805,13 +805,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.1094776268E+01 -1.9885749742E+00 1.9823631401E+00 - -1.9885749742E+00 -2.1089984332E+01 1.9885938915E+00 - 1.9823631401E+00 1.9885938915E+00 -2.1094784596E+01 + -2.1095328286E+01 -1.9884046156E+00 1.9821882791E+00 + -1.9884046156E+00 -2.1090531281E+01 1.9884239130E+00 + 1.9821882791E+00 1.9884239130E+00 -2.1095336789E+01 :RELAXSTEP: 28 -:E(Ha): -3.348931623984030E+01 +:E(Ha): -3.348931628493098E+01 :R(Bohr): - 1.966130440158312 1.966062986990591 7.805296299625897 + 1.966135785551867 1.966068214610309 7.805290912717888 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -820,7 +820,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 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6.1292133375E+00 :RELAXSTEP: 30 -:E(Ha): -3.353316931759437E+01 +:E(Ha): -3.353316918905703E+01 :R(Bohr): - 2.164771777709294 2.164698366332372 8.608226314866117 + 2.164777668102823 2.164704131966557 8.608220375079922 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -880,7 +880,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - -0.007289323793098 -0.007286217588448 0.007289303021912 + -0.007289666580519 -0.007286553896432 0.007289645652165 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -895,13 +895,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 6.1273166016E+00 -2.0536003047E+00 2.0538936676E+00 - -2.0536003047E+00 6.1270387907E+00 2.0536069613E+00 - 2.0538936676E+00 2.0536069613E+00 6.1273226766E+00 + 6.1273205604E+00 -2.0535989131E+00 2.0538929637E+00 + -2.0535989131E+00 6.1270422901E+00 2.0536057443E+00 + 2.0538929637E+00 2.0536057443E+00 6.1273267953E+00 :RELAXSTEP: 31 -:E(Ha): -3.353419171294311E+01 +:E(Ha): -3.353419168119959E+01 :R(Bohr): - 2.102186690760733 2.102139948810719 8.670811223476257 + 2.102189620615835 2.102142809545430 8.670808242879023 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -910,7 +910,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - -0.003586009088196 -0.003583226756622 0.003585348353944 + -0.003586184870573 -0.003583397785916 0.003585530751262 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 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+:VOLUME: 1.1197136627E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.4604772491E-01 -2.1303463584E+00 2.1303828958E+00 - -2.1303463584E+00 -6.4607333900E-01 2.1303851748E+00 - 2.1303828958E+00 2.1303851748E+00 -6.4602707909E-01 + -6.4604538981E-01 -2.1303461160E+00 2.1303828014E+00 + -2.1303461160E+00 -6.4607068335E-01 2.1303855008E+00 + 2.1303828014E+00 2.1303855008E+00 -6.4602442393E-01 :RELAXSTEP: 38 -:E(Ha): -3.354801403855870E+01 +:E(Ha): -3.354801403868449E+01 :R(Bohr): - 1.992317006911459 1.992317023362485 8.391778476255034 - 2.596025777707023 2.596025777707023 2.596025777707023 - 0.000000000000000 5.192051555414047 5.192051555414047 - 2.596025777707023 7.788077333121072 7.788077333121072 - 5.192051555414047 0.000000000000000 5.192051555414047 - 7.788077333121072 2.596025777707023 7.788077333121072 - 5.192051555414047 5.192051555414047 0.000000000000000 - 7.788077333121072 7.788077333121072 2.596025777707023 + 1.992316965786823 1.992317050197665 8.391778412496590 + 2.596025781392461 2.596025781392461 2.596025781392461 + 0.000000000000000 5.192051562784922 5.192051562784922 + 2.596025781392461 7.788077344177384 7.788077344177384 + 5.192051562784922 0.000000000000000 5.192051562784922 + 7.788077344177384 2.596025781392461 7.788077344177384 + 5.192051562784922 5.192051562784922 0.000000000000000 + 7.788077344177384 7.788077344177384 2.596025781392461 :F(Ha/Bohr): - 0.001331094000098 0.001330932986772 -0.001330529079984 + 0.001331097408363 0.001330930775244 -0.001330523154416 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1128,29 +1128,29 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0384103111E+01 1.0384103111E+01 1.0384103111E+01 -:VOLUME: 1.1197136580E+03 +:CELL: 1.0384103126E+01 1.0384103126E+01 1.0384103126E+01 +:VOLUME: 1.1197136627E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.3853657714E-01 -2.1326696391E+00 2.1327235752E+00 - -2.1326696391E+00 -6.3852962176E-01 2.1327231896E+00 - 2.1327235752E+00 2.1327231896E+00 -6.3848311482E-01 + -6.3853469358E-01 -2.1326692526E+00 2.1327235537E+00 + -2.1326692526E+00 -6.3852724027E-01 2.1327236419E+00 + 2.1327235537E+00 2.1327236419E+00 -6.3848032149E-01 :RELAXSTEP: 39 -:E(Ha): -3.354804034896846E+01 +:E(Ha): -3.354804034917398E+01 :R(Bohr): - 2.001120804665501 2.001119756181399 8.382978414858027 - 2.596025777707023 2.596025777707023 2.596025777707023 - 0.000000000000000 5.192051555414047 5.192051555414047 - 2.596025777707023 7.788077333121072 7.788077333121072 - 5.192051555414047 0.000000000000000 5.192051555414047 - 7.788077333121072 2.596025777707023 7.788077333121072 - 5.192051555414047 5.192051555414047 0.000000000000000 - 7.788077333121072 7.788077333121072 2.596025777707023 + 2.001120867559216 2.001119849855665 8.382978308849948 + 2.596025781392461 2.596025781392461 2.596025781392461 + 0.000000000000000 5.192051562784922 5.192051562784922 + 2.596025781392461 7.788077344177384 7.788077344177384 + 5.192051562784922 0.000000000000000 5.192051562784922 + 7.788077344177384 2.596025781392461 7.788077344177384 + 5.192051562784922 5.192051562784922 0.000000000000000 + 7.788077344177384 7.788077344177384 2.596025781392461 :F(Ha/Bohr): - 0.000666910966760 0.000667121463141 -0.000666888101622 + 0.000666903318935 0.000667114972883 -0.000666881568981 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1158,29 +1158,29 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0384103111E+01 1.0384103111E+01 1.0384103111E+01 -:VOLUME: 1.1197136580E+03 +:CELL: 1.0384103126E+01 1.0384103126E+01 1.0384103126E+01 +:VOLUME: 1.1197136627E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.1592671341E-01 -2.1395226301E+00 2.1395685331E+00 - -2.1395226301E+00 -6.1590284300E-01 2.1395521793E+00 - 2.1395685331E+00 2.1395521793E+00 -6.1591251408E-01 + -6.1592425832E-01 -2.1395224782E+00 2.1395685823E+00 + -2.1395224782E+00 -6.1590034847E-01 2.1395524795E+00 + 2.1395685823E+00 2.1395524795E+00 -6.1590986432E-01 :RELAXSTEP: 40 -:E(Ha): -3.354804915346442E+01 +:E(Ha): -3.354804914222028E+01 :R(Bohr): - 2.009963203001930 2.009964954435484 8.374136311641527 - 2.596025777707023 2.596025777707023 2.596025777707023 - 0.000000000000000 5.192051555414047 5.192051555414047 - 2.596025777707023 7.788077333121072 7.788077333121072 - 5.192051555414047 0.000000000000000 5.192051555414047 - 7.788077333121072 2.596025777707023 7.788077333121072 - 5.192051555414047 5.192051555414047 0.000000000000000 - 7.788077333121072 7.788077333121072 2.596025777707023 + 2.009963165001231 2.009964962650152 8.374136291595489 + 2.596025781392461 2.596025781392461 2.596025781392461 + 0.000000000000000 5.192051562784922 5.192051562784922 + 2.596025781392461 7.788077344177384 7.788077344177384 + 5.192051562784922 0.000000000000000 5.192051562784922 + 7.788077344177384 2.596025781392461 7.788077344177384 + 5.192051562784922 5.192051562784922 0.000000000000000 + 7.788077344177384 7.788077344177384 2.596025781392461 :F(Ha/Bohr): - 0.000000576044045 0.000000132689477 0.000000123133331 + 0.000000121311545 -0.000000225835994 -0.000000153066071 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1188,29 +1188,29 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0384103111E+01 1.0384103111E+01 1.0384103111E+01 -:VOLUME: 1.1197136580E+03 +:CELL: 1.0384103126E+01 1.0384103126E+01 1.0384103126E+01 +:VOLUME: 1.1197136627E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.9386034390E-01 -2.1458408526E+00 2.1458692236E+00 - -2.1458408526E+00 -5.9379033567E-01 2.1458652361E+00 - 2.1458692236E+00 2.1458652361E+00 -5.9382457177E-01 + -5.9384116864E-01 -2.1458072067E+00 2.1458333783E+00 + -2.1458072067E+00 -5.9376151924E-01 2.1458354733E+00 + 2.1458333783E+00 2.1458354733E+00 -5.9383393562E-01 :RELAXSTEP: 41 -:E(Ha): -3.354813604480790E+01 +:E(Ha): -3.354813604523044E+01 :R(Bohr): - 2.015944653535914 2.015946410181559 8.399056908216682 - 2.603751292159780 2.603751292159780 2.603751292159780 - 0.000000000000000 5.207502584319560 5.207502584319560 - 2.603751292159780 7.811253876479341 7.811253876479341 - 5.207502584319560 0.000000000000000 5.207502584319560 - 7.811253876479341 2.603751292159780 7.811253876479341 - 5.207502584319560 5.207502584319560 0.000000000000000 - 7.811253876479341 7.811253876479341 2.603751292159780 + 2.015944506467864 2.015946309466312 8.399056434173389 + 2.603751155133169 2.603751155133169 2.603751155133169 + 0.000000000000000 5.207502310266338 5.207502310266338 + 2.603751155133169 7.811253465399508 7.811253465399508 + 5.207502310266338 0.000000000000000 5.207502310266338 + 7.811253465399508 2.603751155133169 7.811253465399508 + 5.207502310266338 5.207502310266338 0.000000000000000 + 7.811253465399508 7.811253465399508 2.603751155133169 :F(Ha/Bohr): - -0.000273248616411 -0.000272630489018 0.000272274850300 + -0.000273252782964 -0.000272627390753 0.000272261882698 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1218,29 +1218,29 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0415005169E+01 1.0415005169E+01 1.0415005169E+01 -:VOLUME: 1.1297399053E+03 +:CELL: 1.0415004621E+01 1.0415004621E+01 1.0415004621E+01 +:VOLUME: 1.1297397270E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 8.0365256883E-02 -2.1422863096E+00 2.1422849134E+00 - -2.1422863096E+00 8.0359401198E-02 2.1423076428E+00 - 2.1422849134E+00 2.1423076428E+00 8.0358632750E-02 + 8.0353711709E-02 -2.1422861426E+00 2.1422849100E+00 + -2.1422861426E+00 8.0347855689E-02 2.1423079097E+00 + 2.1422849100E+00 2.1423079097E+00 8.0347022350E-02 :RELAXSTEP: 42 -:E(Ha): -3.354813766224866E+01 +:E(Ha): -3.354813766224113E+01 :R(Bohr): - 2.015233543989294 2.015235300015296 8.396094203095011 - 2.602832838174631 2.602832838174631 2.602832838174631 - 0.000000000000000 5.205665676349263 5.205665676349263 - 2.602832838174631 7.808498514523897 7.808498514523897 - 5.205665676349263 0.000000000000000 5.205665676349263 - 7.808498514523897 2.602832838174631 7.808498514523897 - 5.205665676349263 5.205665676349263 0.000000000000000 - 7.808498514523897 7.808498514523897 2.602832838174631 + 2.015233486456542 2.015235288819075 8.396094102034899 + 2.602832816771243 2.602832816771243 2.602832816771243 + 0.000000000000000 5.205665633542487 5.205665633542487 + 2.602832816771243 7.808498450313731 7.808498450313731 + 5.205665633542487 0.000000000000000 5.205665633542487 + 7.808498450313731 2.602832816771243 7.808498450313731 + 5.205665633542487 5.205665633542487 0.000000000000000 + 7.808498450313731 7.808498450313731 2.602832816771243 :F(Ha/Bohr): - -0.000241420148719 -0.000240829388509 0.000240477638294 + -0.000241427822533 -0.000240830603658 0.000240468686450 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -1248,13 +1248,13 @@ -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -:CELL: 1.0411331353E+01 1.0411331353E+01 1.0411331353E+01 -:VOLUME: 1.1285448048E+03 +:CELL: 1.0411331267E+01 1.0411331267E+01 1.0411331267E+01 +:VOLUME: 1.1285447770E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.6832509795E-03 -2.1427573565E+00 2.1427551265E+00 - -2.1427573565E+00 1.6777269616E-03 2.1427783095E+00 - 2.1427551265E+00 2.1427783095E+00 1.6784607951E-03 + 1.6823211930E-03 -2.1427571542E+00 2.1427550714E+00 + -2.1427571542E+00 1.6767897462E-03 2.1427785337E+00 + 2.1427550714E+00 2.1427785337E+00 1.6775264955E-03 diff --git a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout index cf85646a..2f23abd9 100644 --- a/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout +++ b/tests/Si8_full_geopt/high_accuracy/Si8_full_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:55:22 2023 * +* Start time: Tue Sep 5 13:33:40 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -49,6 +49,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -92,10 +94,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 6.47 6.47 6.47 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 1.40 GB -Estimated memory per processor : 14.94 MB +Estimated total memory usage : 1.65 GB +Estimated memory per processor : 17.58 MB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -109,1058 +112,1052 @@ Mesh spacing : 0.0948682 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0107129216E+00 1.080E-01 2.749 -2 -4.1127879986E+00 1.945E-01 0.894 -3 -4.1473411122E+00 9.971E-02 0.894 -4 -4.1525830060E+00 7.544E-02 0.866 -5 -4.1545890852E+00 6.029E-02 0.871 -6 -4.1562917472E+00 3.673E-02 0.856 -7 -4.1568664786E+00 2.394E-02 0.897 -8 -4.1572790056E+00 1.499E-02 0.863 -9 -4.1575114775E+00 6.232E-03 0.845 -10 -4.1575686882E+00 7.701E-03 0.847 -11 -4.1576354350E+00 5.389E-03 0.853 -12 -4.1576706592E+00 5.165E-03 0.836 -13 -4.1576778552E+00 6.592E-03 0.808 -14 -4.1576968743E+00 5.949E-03 0.825 -15 -4.1577201144E+00 3.550E-03 0.819 -16 -4.1577168801E+00 4.656E-03 0.829 -17 -4.1577270702E+00 3.651E-03 0.813 -18 -4.1577323562E+00 2.805E-03 0.824 -19 -4.1577371404E+00 1.901E-03 0.844 -20 -4.1577392158E+00 1.244E-03 0.793 -21 -4.1577405444E+00 5.894E-04 0.810 -22 -4.1577408891E+00 2.108E-04 0.791 -23 -4.1577409586E+00 2.161E-04 0.778 -24 -4.1577410103E+00 1.511E-04 0.785 -25 -4.1577410448E+00 9.991E-05 0.758 -26 -4.1577410548E+00 7.540E-05 0.754 -27 -4.1577410647E+00 5.526E-05 0.773 -28 -4.1577410763E+00 3.684E-05 0.752 -29 -4.1577410731E+00 1.643E-05 0.741 -30 -4.1577410773E+00 6.957E-06 0.729 -31 -4.1577410777E+00 9.606E-06 0.724 -32 -4.1577410794E+00 5.130E-06 0.740 -33 -4.1577410735E+00 4.206E-06 0.713 -34 -4.1577410812E+00 1.994E-06 0.693 -35 -4.1577410764E+00 1.784E-06 0.711 -36 -4.1577410821E+00 1.207E-06 0.685 -37 -4.1577410791E+00 1.380E-06 0.673 -38 -4.1577410787E+00 8.718E-07 0.683 +1 -4.0107129216E+00 9.079E-02 2.282 +2 -4.1127879986E+00 1.628E-01 0.752 +3 -4.1473411122E+00 8.356E-02 0.811 +4 -4.1525830060E+00 6.302E-02 0.718 +5 -4.1545890852E+00 5.036E-02 0.724 +6 -4.1562917472E+00 3.070E-02 0.715 +7 -4.1568664786E+00 2.028E-02 0.726 +8 -4.1572790056E+00 1.264E-02 0.714 +9 -4.1575114775E+00 5.250E-03 0.720 +10 -4.1575686882E+00 6.446E-03 0.702 +11 -4.1576354350E+00 4.501E-03 0.693 +12 -4.1576706592E+00 4.318E-03 0.688 +13 -4.1576778552E+00 5.506E-03 0.671 +14 -4.1576968743E+00 4.970E-03 0.685 +15 -4.1577201144E+00 2.978E-03 1.025 +16 -4.1577168801E+00 3.898E-03 1.107 +17 -4.1577270702E+00 3.050E-03 0.766 +18 -4.1577323562E+00 2.344E-03 0.677 +19 -4.1577371404E+00 1.588E-03 0.672 +20 -4.1577392158E+00 1.039E-03 0.666 +21 -4.1577405444E+00 4.928E-04 0.678 +22 -4.1577408891E+00 1.762E-04 0.658 +23 -4.1577409586E+00 1.806E-04 0.645 +24 -4.1577410103E+00 1.266E-04 0.632 +25 -4.1577410448E+00 8.448E-05 0.634 +26 -4.1577410548E+00 6.306E-05 0.625 +27 -4.1577410647E+00 4.618E-05 0.627 +28 -4.1577410763E+00 3.088E-05 0.626 +29 -4.1577410731E+00 1.374E-05 0.632 +30 -4.1577410773E+00 5.827E-06 0.597 +31 -4.1577410777E+00 8.028E-06 0.623 +32 -4.1577410794E+00 4.285E-06 0.581 +33 -4.1577410735E+00 3.515E-06 0.574 +34 -4.1577410812E+00 1.669E-06 0.601 +35 -4.1577410764E+00 1.499E-06 0.572 +36 -4.1577410821E+00 1.012E-06 0.583 +37 -4.1577410791E+00 1.153E-06 0.555 +38 -4.1577410787E+00 7.300E-07 0.557 Total number of SCF: 38 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1577410787E+00 (Ha/atom) Total free energy : -3.3261928629E+01 (Ha) -Band structure energy : 9.0766937624E-01 (Ha) +Band structure energy : 9.0766937628E-01 (Ha) Exchange correlation energy : -1.2734551909E+01 (Ha) Self and correction energy : -5.7507865964E+01 (Ha) --Entropy*kb*T : -2.0186573095E-03 (Ha) +-Entropy*kb*T : -2.0186573104E-03 (Ha) Fermi level : 2.2455752734E-01 (Ha) -RMS force : 1.4745101207E-03 (Ha/Bohr) -Maximum force : 1.1796080966E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 3.2480782290E+01 (GPa) -Maximum stress : 3.3407328034E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 32.966 (sec) +RMS force : 1.4745101571E-03 (Ha/Bohr) +Maximum force : 1.1796081257E-02 (Ha/Bohr) +Time for force calculation : 0.106 (sec) +Pressure : 3.2480782285E+01 (GPa) +Maximum stress : 3.3407328027E+01 (GPa) +Time for stress calculation : 0.141 (sec) +Relax step time : 28.216 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1577301692E+00 5.118E-03 0.866 -2 -4.1576318187E+00 1.284E-02 0.826 -3 -4.1577465398E+00 1.478E-03 0.833 -4 -4.1577480353E+00 6.048E-04 0.826 -5 -4.1577483151E+00 7.798E-05 0.777 -6 -4.1577483187E+00 7.284E-05 0.752 -7 -4.1577483272E+00 4.711E-05 0.764 -8 -4.1577483191E+00 1.802E-05 0.740 -9 -4.1577483247E+00 1.377E-05 0.734 -10 -4.1577483226E+00 3.844E-06 0.707 -11 -4.1577483247E+00 6.057E-06 0.711 -12 -4.1577483283E+00 2.156E-06 0.695 -13 -4.1577483188E+00 1.226E-06 0.695 -14 -4.1577483296E+00 1.835E-06 0.689 -15 -4.1577483196E+00 8.685E-07 0.681 +1 -4.1577301691E+00 4.283E-03 0.734 +2 -4.1576318187E+00 1.075E-02 0.693 +3 -4.1577465398E+00 1.388E-03 0.690 +4 -4.1577480353E+00 5.112E-04 0.659 +5 -4.1577483151E+00 6.556E-05 0.662 +6 -4.1577483188E+00 6.084E-05 0.629 +7 -4.1577483266E+00 3.946E-05 0.638 +8 -4.1577483190E+00 1.536E-05 0.614 +9 -4.1577483246E+00 1.150E-05 0.630 +10 -4.1577483226E+00 3.248E-06 0.592 +11 -4.1577483249E+00 5.058E-06 0.602 +12 -4.1577483287E+00 1.802E-06 0.575 +13 -4.1577483190E+00 1.025E-06 0.568 +14 -4.1577483296E+00 1.537E-06 0.562 +15 -4.1577483196E+00 7.273E-07 0.567 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1577483196E+00 (Ha/atom) Total free energy : -3.3261986557E+01 (Ha) -Band structure energy : 9.0923889033E-01 (Ha) +Band structure energy : 9.0923888987E-01 (Ha) Exchange correlation energy : -1.2735276775E+01 (Ha) Self and correction energy : -5.7507866171E+01 (Ha) --Entropy*kb*T : -2.0080248627E-03 (Ha) -Fermi level : 2.2460896325E-01 (Ha) -RMS force : 1.4237348625E-03 (Ha/Bohr) -Maximum force : 1.1389878900E-02 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 3.2506046439E+01 (GPa) -Maximum stress : 3.3443794341E+01 (GPa) -Time for stress calculation : 0.164 (sec) -Relax step time : 11.835 (sec) +-Entropy*kb*T : -2.0080248911E-03 (Ha) +Fermi level : 2.2460896318E-01 (Ha) +RMS force : 1.4237347026E-03 (Ha/Bohr) +Maximum force : 1.1389877621E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 3.2506046402E+01 (GPa) +Maximum stress : 3.3443794301E+01 (GPa) +Time for stress calculation : 0.138 (sec) +Relax step time : 9.877 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1550776767E+00 6.446E-02 0.925 -2 -4.1474626569E+00 1.268E-01 0.871 -3 -4.1577275742E+00 1.008E-02 3.749 -4 -4.1577849892E+00 7.022E-03 0.830 -5 -4.1578163348E+00 3.084E-03 0.833 -6 -4.1578169874E+00 2.961E-03 0.818 -7 -4.1578215548E+00 1.135E-03 0.805 -8 -4.1578215553E+00 1.136E-03 0.804 -9 -4.1578222033E+00 5.387E-04 0.821 -10 -4.1578223774E+00 1.893E-04 0.810 -11 -4.1578223980E+00 1.126E-04 0.774 -12 -4.1578223919E+00 1.387E-04 0.759 -13 -4.1578224065E+00 3.518E-05 0.782 -14 -4.1578224074E+00 3.366E-05 0.741 -15 -4.1578224006E+00 1.898E-05 0.740 -16 -4.1578224096E+00 1.416E-05 0.735 -17 -4.1578224047E+00 7.969E-06 0.721 -18 -4.1578224063E+00 3.463E-06 0.704 -19 -4.1578224058E+00 8.712E-07 0.683 +1 -4.1550776957E+00 5.389E-02 0.773 +2 -4.1474627136E+00 1.061E-01 0.719 +3 -4.1577275744E+00 1.052E-02 0.763 +4 -4.1577849891E+00 5.928E-03 0.698 +5 -4.1578163347E+00 2.580E-03 0.685 +6 -4.1578169872E+00 2.479E-03 0.705 +7 -4.1578215546E+00 9.486E-04 0.666 +8 -4.1578215551E+00 9.582E-04 0.705 +9 -4.1578222031E+00 4.502E-04 0.669 +10 -4.1578223773E+00 1.608E-04 0.703 +11 -4.1578223978E+00 9.416E-05 0.637 +12 -4.1578223917E+00 1.158E-04 0.632 +13 -4.1578224063E+00 2.939E-05 0.627 +14 -4.1578224073E+00 2.813E-05 0.618 +15 -4.1578224004E+00 1.589E-05 0.613 +16 -4.1578224094E+00 1.185E-05 0.609 +17 -4.1578224046E+00 6.666E-06 0.592 +18 -4.1578224061E+00 2.894E-06 0.583 +19 -4.1578224056E+00 7.280E-07 0.666 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1578224058E+00 (Ha/atom) -Total free energy : -3.3262579246E+01 (Ha) -Band structure energy : 9.2590250775E-01 (Ha) -Exchange correlation energy : -1.2743022790E+01 (Ha) +Free energy per atom : -4.1578224056E+00 (Ha/atom) +Total free energy : -3.3262579244E+01 (Ha) +Band structure energy : 9.2590245907E-01 (Ha) +Exchange correlation energy : -1.2743022767E+01 (Ha) Self and correction energy : -5.7507868219E+01 (Ha) --Entropy*kb*T : -1.8818724604E-03 (Ha) -Fermi level : 2.2516911184E-01 (Ha) -RMS force : 7.1277091838E-04 (Ha/Bohr) -Maximum force : 5.7021673470E-03 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 3.2777518275E+01 (GPa) -Maximum stress : 3.3792565689E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 18.513 (sec) +-Entropy*kb*T : -1.8818728536E-03 (Ha) +Fermi level : 2.2516911015E-01 (Ha) +RMS force : 7.1277377310E-04 (Ha/Bohr) +Maximum force : 5.7021901848E-03 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 3.2777517471E+01 (GPa) +Maximum stress : 3.3792564882E+01 (GPa) +Time for stress calculation : 0.163 (sec) +Relax step time : 13.199 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1576109844E+00 1.218E-01 0.893 -2 -4.1568234963E+00 6.705E-02 0.900 -3 -4.1477008915E+00 1.242E-01 0.904 -4 -4.1574533094E+00 2.027E-02 0.928 -5 -4.1577673659E+00 8.805E-03 0.851 -6 -4.1578261946E+00 4.643E-03 0.865 -7 -4.1578451950E+00 1.314E-03 0.819 -8 -4.1578457983E+00 1.211E-03 0.822 -9 -4.1578464002E+00 7.720E-04 0.813 -10 -4.1578468969E+00 2.336E-04 0.799 -11 -4.1578468754E+00 3.067E-04 0.790 -12 -4.1578469255E+00 1.422E-04 0.763 -13 -4.1578469397E+00 7.773E-05 0.757 -14 -4.1578469376E+00 7.624E-05 0.751 -15 -4.1578469379E+00 3.418E-05 0.761 -16 -4.1578469396E+00 1.005E-05 0.759 -17 -4.1578469428E+00 7.300E-06 0.713 -18 -4.1578469413E+00 1.856E-06 0.702 -19 -4.1578469394E+00 1.548E-06 0.715 -20 -4.1578469454E+00 6.714E-07 0.690 +1 -4.1576109765E+00 1.018E-01 0.765 +2 -4.1568234199E+00 5.607E-02 0.737 +3 -4.1477007620E+00 1.039E-01 0.746 +4 -4.1574532892E+00 1.719E-02 0.798 +5 -4.1577673582E+00 7.452E-03 0.714 +6 -4.1578261908E+00 3.905E-03 0.725 +7 -4.1578451946E+00 1.171E-03 0.690 +8 -4.1578457982E+00 1.014E-03 0.680 +9 -4.1578464000E+00 6.455E-04 0.669 +10 -4.1578468969E+00 2.060E-04 0.661 +11 -4.1578468754E+00 2.567E-04 0.656 +12 -4.1578469255E+00 1.189E-04 0.700 +13 -4.1578469397E+00 6.613E-05 0.629 +14 -4.1578469376E+00 6.369E-05 0.625 +15 -4.1578469379E+00 2.856E-05 0.638 +16 -4.1578469396E+00 8.417E-06 0.610 +17 -4.1578469428E+00 6.101E-06 0.606 +18 -4.1578469414E+00 1.553E-06 0.580 +19 -4.1578469394E+00 1.303E-06 0.618 +20 -4.1578469454E+00 5.702E-07 0.564 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578469454E+00 (Ha/atom) Total free energy : -3.3262775563E+01 (Ha) -Band structure energy : 9.2413831260E-01 (Ha) -Exchange correlation energy : -1.2742063097E+01 (Ha) +Band structure energy : 9.2413828309E-01 (Ha) +Exchange correlation energy : -1.2742063084E+01 (Ha) Self and correction energy : -5.7507868581E+01 (Ha) --Entropy*kb*T : -1.9015486863E-03 (Ha) -Fermi level : 2.2512093872E-01 (Ha) -RMS force : 2.6119549648E-04 (Ha/Bohr) -Maximum force : 2.0895639718E-03 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 3.2726703391E+01 (GPa) -Maximum stress : 3.3887613495E+01 (GPa) -Time for stress calculation : 0.165 (sec) -Relax step time : 16.583 (sec) +-Entropy*kb*T : -1.9015489379E-03 (Ha) +Fermi level : 2.2512093775E-01 (Ha) +RMS force : 2.6119594737E-04 (Ha/Bohr) +Maximum force : 2.0895675790E-03 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 3.2726702837E+01 (GPa) +Maximum stress : 3.3887613480E+01 (GPa) +Time for stress calculation : 0.142 (sec) +Relax step time : 13.911 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1578466504E+00 9.456E-03 0.864 -2 -4.1578266567E+00 7.032E-03 0.840 -3 -4.1577356585E+00 1.268E-02 0.848 -4 -4.1578488859E+00 9.320E-04 0.884 -5 -4.1578498380E+00 3.817E-04 0.921 -6 -4.1578499663E+00 1.226E-04 0.796 -7 -4.1578499716E+00 8.688E-05 0.765 -8 -4.1578499693E+00 1.031E-04 0.791 -9 -4.1578499758E+00 2.998E-05 0.756 -10 -4.1578499783E+00 3.065E-05 0.739 -11 -4.1578499750E+00 1.040E-05 0.777 -12 -4.1578499749E+00 1.025E-05 0.713 -13 -4.1578499759E+00 3.907E-06 0.724 -14 -4.1578499728E+00 2.972E-06 0.703 -15 -4.1578499816E+00 1.678E-06 0.685 -16 -4.1578499781E+00 4.946E-07 0.682 +1 -4.1578466504E+00 7.910E-03 0.720 +2 -4.1578266567E+00 5.890E-03 0.700 +3 -4.1577356587E+00 1.062E-02 0.711 +4 -4.1578488859E+00 8.651E-04 0.719 +5 -4.1578498380E+00 3.330E-04 0.677 +6 -4.1578499663E+00 1.058E-04 0.660 +7 -4.1578499716E+00 7.270E-05 0.630 +8 -4.1578499693E+00 8.612E-05 0.632 +9 -4.1578499758E+00 2.504E-05 0.623 +10 -4.1578499783E+00 2.565E-05 0.618 +11 -4.1578499751E+00 8.689E-06 0.605 +12 -4.1578499749E+00 8.562E-06 0.600 +13 -4.1578499759E+00 3.264E-06 0.596 +14 -4.1578499728E+00 2.519E-06 0.600 +15 -4.1578499816E+00 1.412E-06 0.569 +16 -4.1578499781E+00 4.147E-07 0.582 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578499781E+00 (Ha/atom) Total free energy : -3.3262799825E+01 (Ha) -Band structure energy : 9.1835064799E-01 (Ha) -Exchange correlation energy : -1.2739265284E+01 (Ha) +Band structure energy : 9.1835063223E-01 (Ha) +Exchange correlation energy : -1.2739265276E+01 (Ha) Self and correction energy : -5.7507868383E+01 (Ha) --Entropy*kb*T : -1.9475933636E-03 (Ha) -Fermi level : 2.2493038354E-01 (Ha) -RMS force : 3.0583115122E-04 (Ha/Bohr) -Maximum force : 2.4466492098E-03 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 3.2613477024E+01 (GPa) -Maximum stress : 3.3892621400E+01 (GPa) -Time for stress calculation : 0.163 (sec) -Relax step time : 13.026 (sec) +-Entropy*kb*T : -1.9475934837E-03 (Ha) +Fermi level : 2.2493038302E-01 (Ha) +RMS force : 3.0583124886E-04 (Ha/Bohr) +Maximum force : 2.4466499909E-03 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 3.2613476712E+01 (GPa) +Maximum stress : 3.3892621416E+01 (GPa) +Time for stress calculation : 0.139 (sec) +Relax step time : 10.734 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1577691019E+00 4.842E-02 0.889 -2 -4.1578655945E+00 2.509E-02 0.859 -3 -4.1560464876E+00 5.138E-02 0.882 -4 -4.1579198929E+00 9.522E-03 0.915 -5 -4.1579755477E+00 2.828E-03 0.848 -6 -4.1579782012E+00 2.512E-03 0.832 -7 -4.1579828321E+00 8.016E-04 0.831 -8 -4.1579832179E+00 3.805E-04 0.793 -9 -4.1579832914E+00 2.436E-04 0.794 -10 -4.1579833183E+00 1.963E-04 0.774 -11 -4.1579833489E+00 6.524E-05 0.768 -12 -4.1579833583E+00 4.444E-05 0.753 -13 -4.1579833544E+00 1.543E-05 0.749 -14 -4.1579833605E+00 1.122E-05 0.719 -15 -4.1579833598E+00 1.712E-05 0.739 -16 -4.1579833585E+00 6.497E-06 0.732 -17 -4.1579833632E+00 3.253E-06 0.740 -18 -4.1579833657E+00 3.207E-06 0.703 -19 -4.1579833559E+00 1.732E-06 0.694 -20 -4.1579833585E+00 9.831E-07 0.696 +1 -4.1577691016E+00 4.041E-02 0.745 +2 -4.1578655928E+00 2.095E-02 0.718 +3 -4.1560464839E+00 4.290E-02 0.741 +4 -4.1579198915E+00 7.974E-03 0.750 +5 -4.1579755479E+00 2.381E-03 0.696 +6 -4.1579782012E+00 2.127E-03 0.692 +7 -4.1579828322E+00 6.778E-04 0.684 +8 -4.1579832181E+00 3.177E-04 0.664 +9 -4.1579832915E+00 2.038E-04 0.672 +10 -4.1579833184E+00 1.639E-04 0.655 +11 -4.1579833490E+00 5.455E-05 0.636 +12 -4.1579833585E+00 3.762E-05 0.679 +13 -4.1579833545E+00 1.320E-05 0.619 +14 -4.1579833607E+00 9.395E-06 0.599 +15 -4.1579833600E+00 1.441E-05 0.605 +16 -4.1579833587E+00 5.477E-06 0.607 +17 -4.1579833633E+00 2.720E-06 0.591 +18 -4.1579833658E+00 2.679E-06 0.584 +19 -4.1579833560E+00 1.449E-06 0.574 +20 -4.1579833587E+00 8.209E-07 0.571 Total number of SCF: 20 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1579833585E+00 (Ha/atom) -Total free energy : -3.3263866868E+01 (Ha) -Band structure energy : 8.0845102075E-01 (Ha) -Exchange correlation energy : -1.2690061541E+01 (Ha) +Free energy per atom : -4.1579833587E+00 (Ha/atom) +Total free energy : -3.3263866869E+01 (Ha) +Band structure energy : 8.0845099413E-01 (Ha) +Exchange correlation energy : -1.2690061530E+01 (Ha) Self and correction energy : -5.7507861255E+01 (Ha) --Entropy*kb*T : -2.0290243407E-03 (Ha) -Fermi level : 2.2153453780E-01 (Ha) -RMS force : 1.1917922301E-03 (Ha/Bohr) -Maximum force : 9.5343378406E-03 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 3.0610500532E+01 (GPa) -Maximum stress : 3.3807502627E+01 (GPa) -Time for stress calculation : 0.179 (sec) -Relax step time : 16.317 (sec) +-Entropy*kb*T : -2.0290242426E-03 (Ha) +Fermi level : 2.2153453702E-01 (Ha) +RMS force : 1.1917906903E-03 (Ha/Bohr) +Maximum force : 9.5343255222E-03 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : 3.0610500027E+01 (GPa) +Maximum stress : 3.3807502622E+01 (GPa) +Time for stress calculation : 0.138 (sec) +Relax step time : 13.582 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1571009251E+00 1.245E-01 0.926 -2 -4.1551610076E+00 8.428E-02 0.894 -3 -4.1507441873E+00 1.069E-01 0.926 -4 -4.1572067017E+00 3.757E-02 0.894 -5 -4.1579617048E+00 1.007E-02 0.879 -6 -4.1580473273E+00 5.643E-03 0.864 -7 -4.1580619851E+00 3.283E-03 0.877 -8 -4.1580687495E+00 1.739E-03 0.842 -9 -4.1580694833E+00 1.628E-03 0.839 -10 -4.1580711040E+00 5.859E-04 0.811 -11 -4.1580713853E+00 1.741E-04 0.818 -12 -4.1580714058E+00 1.373E-04 0.791 -13 -4.1580714229E+00 3.010E-05 0.770 -14 -4.1580714233E+00 1.485E-05 0.745 -15 -4.1580714250E+00 1.260E-05 0.735 -16 -4.1580714236E+00 6.443E-06 0.749 -17 -4.1580714314E+00 4.401E-06 0.709 -18 -4.1580714212E+00 1.834E-06 0.703 -19 -4.1580714315E+00 6.048E-07 0.681 +1 -4.1571010589E+00 1.039E-01 0.766 +2 -4.1551614083E+00 7.050E-02 0.746 +3 -4.1507443191E+00 8.967E-02 0.764 +4 -4.1572067826E+00 3.150E-02 0.756 +5 -4.1579617061E+00 8.415E-03 0.740 +6 -4.1580473295E+00 4.802E-03 0.755 +7 -4.1580619865E+00 2.744E-03 0.799 +8 -4.1580687497E+00 1.456E-03 0.711 +9 -4.1580694836E+00 1.367E-03 0.686 +10 -4.1580711049E+00 4.895E-04 0.680 +11 -4.1580713862E+00 1.463E-04 0.660 +12 -4.1580714067E+00 1.151E-04 0.665 +13 -4.1580714237E+00 2.541E-05 0.641 +14 -4.1580714242E+00 1.239E-05 0.609 +15 -4.1580714258E+00 1.064E-05 0.642 +16 -4.1580714245E+00 5.426E-06 0.606 +17 -4.1580714323E+00 3.673E-06 0.585 +18 -4.1580714221E+00 1.531E-06 0.578 +19 -4.1580714324E+00 5.071E-07 0.567 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1580714315E+00 (Ha/atom) -Total free energy : -3.3264571452E+01 (Ha) -Band structure energy : 7.3036615609E-01 (Ha) -Exchange correlation energy : -1.2660475266E+01 (Ha) +Free energy per atom : -4.1580714324E+00 (Ha/atom) +Total free energy : -3.3264571459E+01 (Ha) +Band structure energy : 7.3036603978E-01 (Ha) +Exchange correlation energy : -1.2660475226E+01 (Ha) Self and correction energy : -5.7507847997E+01 (Ha) --Entropy*kb*T : -1.6181503070E-03 (Ha) -Fermi level : 2.1889955923E-01 (Ha) -RMS force : 2.4740447537E-03 (Ha/Bohr) -Maximum force : 1.9792358030E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.9540394188E+01 (GPa) -Maximum stress : 3.3580131480E+01 (GPa) -Time for stress calculation : 0.167 (sec) -Relax step time : 16.068 (sec) +-Entropy*kb*T : -1.6181499245E-03 (Ha) +Fermi level : 2.1889955478E-01 (Ha) +RMS force : 2.4740382390E-03 (Ha/Bohr) +Maximum force : 1.9792305912E-02 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 2.9540392680E+01 (GPa) +Maximum stress : 3.3580130807E+01 (GPa) +Time for stress calculation : 0.170 (sec) +Relax step time : 13.500 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1579273417E+00 1.876E-02 0.914 -2 -4.1577876565E+00 2.423E-02 0.916 -3 -4.1581186954E+00 8.729E-03 0.862 -4 -4.1580947953E+00 9.419E-03 0.889 -5 -4.1581462333E+00 3.186E-03 0.865 -6 -4.1581548252E+00 1.049E-03 0.834 -7 -4.1581556358E+00 2.218E-04 0.833 -8 -4.1581556733E+00 2.330E-04 0.796 -9 -4.1581557244E+00 1.163E-04 0.781 -10 -4.1581557379E+00 4.087E-05 0.766 -11 -4.1581557478E+00 3.305E-05 0.749 -12 -4.1581557489E+00 7.581E-06 0.746 -13 -4.1581557492E+00 4.451E-06 0.720 -14 -4.1581557502E+00 4.970E-06 0.738 -15 -4.1581557485E+00 3.488E-06 0.693 -16 -4.1581557491E+00 1.510E-06 0.699 -17 -4.1581557525E+00 1.148E-06 0.714 -18 -4.1581557536E+00 6.495E-07 0.688 -Total number of SCF: 18 +1 -4.1579273376E+00 1.566E-02 0.774 +2 -4.1577876493E+00 2.023E-02 0.773 +3 -4.1581186944E+00 7.288E-03 0.738 +4 -4.1580947937E+00 7.878E-03 0.746 +5 -4.1581462325E+00 2.720E-03 0.723 +6 -4.1581548246E+00 8.951E-04 0.709 +7 -4.1581556351E+00 1.858E-04 0.673 +8 -4.1581556726E+00 1.947E-04 0.668 +9 -4.1581557237E+00 9.699E-05 0.640 +10 -4.1581557373E+00 3.444E-05 0.637 +11 -4.1581557472E+00 2.768E-05 0.624 +12 -4.1581557482E+00 6.328E-06 0.624 +13 -4.1581557486E+00 3.723E-06 0.595 +14 -4.1581557496E+00 4.149E-06 0.585 +15 -4.1581557479E+00 2.912E-06 0.594 +16 -4.1581557485E+00 1.260E-06 0.577 +17 -4.1581557519E+00 9.594E-07 0.594 +Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1581557536E+00 (Ha/atom) -Total free energy : -3.3265246029E+01 (Ha) -Band structure energy : 7.1831790952E-01 (Ha) -Exchange correlation energy : -1.2656437624E+01 (Ha) +Free energy per atom : -4.1581557519E+00 (Ha/atom) +Total free energy : -3.3265246015E+01 (Ha) +Band structure energy : 7.1831742144E-01 (Ha) +Exchange correlation energy : -1.2656437965E+01 (Ha) Self and correction energy : -5.7507845983E+01 (Ha) --Entropy*kb*T : -1.5825185035E-03 (Ha) -Fermi level : 2.1841835079E-01 (Ha) -RMS force : 1.6831755382E-03 (Ha/Bohr) -Maximum force : 1.3465404305E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.9393196206E+01 (GPa) -Maximum stress : 3.3475027591E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 14.815 (sec) +-Entropy*kb*T : -1.5825085283E-03 (Ha) +Fermi level : 2.1841833506E-01 (Ha) +RMS force : 1.6831621016E-03 (Ha/Bohr) +Maximum force : 1.3465296813E-02 (Ha/Bohr) +Time for force calculation : 0.144 (sec) +Pressure : 2.9393219718E+01 (GPa) +Maximum stress : 3.3475042270E+01 (GPa) +Time for stress calculation : 0.143 (sec) +Relax step time : 11.829 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581816369E+00 6.653E-03 0.874 -2 -4.1581888062E+00 3.527E-03 0.823 -3 -4.1581712322E+00 5.425E-03 0.848 -4 -4.1581897227E+00 1.729E-03 0.843 -5 -4.1581918825E+00 2.037E-04 0.849 -6 -4.1581919392E+00 1.185E-04 0.784 -7 -4.1581919585E+00 7.963E-05 0.885 -8 -4.1581919705E+00 4.339E-05 0.806 -9 -4.1581919675E+00 2.353E-05 0.753 -10 -4.1581919744E+00 8.987E-06 0.747 -11 -4.1581919732E+00 3.825E-06 0.735 -12 -4.1581919717E+00 4.994E-06 0.732 -13 -4.1581919761E+00 3.441E-06 0.710 -14 -4.1581919720E+00 1.538E-06 0.700 -15 -4.1581919780E+00 9.862E-07 0.686 +1 -4.1581816416E+00 5.553E-03 0.751 +2 -4.1581888110E+00 2.943E-03 0.691 +3 -4.1581712051E+00 4.534E-03 0.800 +4 -4.1581897285E+00 1.450E-03 0.700 +5 -4.1581918823E+00 1.752E-04 0.708 +6 -4.1581919387E+00 1.005E-04 0.701 +7 -4.1581919582E+00 6.645E-05 0.666 +8 -4.1581919702E+00 3.618E-05 0.633 +9 -4.1581919671E+00 1.964E-05 0.625 +10 -4.1581919741E+00 7.513E-06 0.626 +11 -4.1581919729E+00 3.201E-06 0.596 +12 -4.1581919713E+00 4.170E-06 0.602 +13 -4.1581919757E+00 2.880E-06 0.573 +14 -4.1581919717E+00 1.257E-06 0.630 +15 -4.1581919776E+00 8.334E-07 0.581 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1581919780E+00 (Ha/atom) -Total free energy : -3.3265535824E+01 (Ha) -Band structure energy : 7.1907025132E-01 (Ha) -Exchange correlation energy : -1.2656660248E+01 (Ha) -Self and correction energy : -5.7507846660E+01 (Ha) --Entropy*kb*T : -1.5924909885E-03 (Ha) -Fermi level : 2.1844599547E-01 (Ha) -RMS force : 7.4392862864E-04 (Ha/Bohr) -Maximum force : 5.9514290291E-03 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.9385484679E+01 (GPa) -Maximum stress : 3.3479074357E+01 (GPa) -Time for stress calculation : 0.167 (sec) -Relax step time : 12.346 (sec) +Free energy per atom : -4.1581919776E+00 (Ha/atom) +Total free energy : -3.3265535821E+01 (Ha) +Band structure energy : 7.1907043408E-01 (Ha) +Exchange correlation energy : -1.2656660313E+01 (Ha) +Self and correction energy : -5.7507846661E+01 (Ha) +-Entropy*kb*T : -1.5924922851E-03 (Ha) +Fermi level : 2.1844600313E-01 (Ha) +RMS force : 7.4392032856E-04 (Ha/Bohr) +Maximum force : 5.9513626284E-03 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.9385486776E+01 (GPa) +Maximum stress : 3.3479076009E+01 (GPa) +Time for stress calculation : 0.139 (sec) +Relax step time : 10.371 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1582009116E+00 9.979E-03 0.878 -2 -4.1582018636E+00 4.737E-03 0.806 -3 -4.1581981413E+00 2.379E-03 0.834 -4 -4.1582020703E+00 3.650E-04 0.833 -5 -4.1582021401E+00 2.495E-04 0.808 -6 -4.1582021884E+00 5.410E-05 0.802 -7 -4.1582021855E+00 7.205E-05 0.763 -8 -4.1582021926E+00 1.786E-05 0.777 -9 -4.1582021926E+00 8.299E-06 0.750 -10 -4.1582021893E+00 4.026E-06 0.712 -11 -4.1582021943E+00 1.561E-06 0.711 -12 -4.1582021881E+00 9.951E-07 0.690 +1 -4.1582009114E+00 8.326E-03 0.729 +2 -4.1582018662E+00 3.952E-03 0.668 +3 -4.1581982725E+00 1.954E-03 0.697 +4 -4.1582020711E+00 3.029E-04 0.696 +5 -4.1582021399E+00 2.079E-04 0.681 +6 -4.1582021874E+00 4.672E-05 0.653 +7 -4.1582021852E+00 5.792E-05 0.635 +8 -4.1582021916E+00 1.595E-05 0.626 +9 -4.1582021918E+00 7.047E-06 0.616 +10 -4.1582021888E+00 3.393E-06 0.603 +11 -4.1582021930E+00 1.338E-06 0.582 +12 -4.1582021873E+00 8.444E-07 0.586 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1582021881E+00 (Ha/atom) -Total free energy : -3.3265617505E+01 (Ha) -Band structure energy : 7.1391158426E-01 (Ha) -Exchange correlation energy : -1.2655003897E+01 (Ha) +Free energy per atom : -4.1582021873E+00 (Ha/atom) +Total free energy : -3.3265617498E+01 (Ha) +Band structure energy : 7.1391197871E-01 (Ha) +Exchange correlation energy : -1.2655004014E+01 (Ha) Self and correction energy : -5.7507845321E+01 (Ha) --Entropy*kb*T : -1.5729610911E-03 (Ha) -Fermi level : 2.1823443515E-01 (Ha) -RMS force : 6.7923845058E-04 (Ha/Bohr) -Maximum force : 5.4339076046E-03 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.9337622410E+01 (GPa) -Maximum stress : 3.3423182674E+01 (GPa) -Time for stress calculation : 0.165 (sec) -Relax step time : 9.914 (sec) +-Entropy*kb*T : -1.5729618180E-03 (Ha) +Fermi level : 2.1823445127E-01 (Ha) +RMS force : 6.7924204636E-04 (Ha/Bohr) +Maximum force : 5.4339363709E-03 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.9337625363E+01 (GPa) +Maximum stress : 3.3423188261E+01 (GPa) +Time for stress calculation : 0.140 (sec) +Relax step time : 8.243 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581357308E+00 3.946E-02 0.899 -2 -4.1581208857E+00 2.257E-02 0.849 -3 -4.1568301011E+00 4.514E-02 0.888 -4 -4.1582262470E+00 6.673E-03 0.895 -5 -4.1582537461E+00 2.192E-03 0.895 -6 -4.1582576048E+00 6.145E-04 0.839 -7 -4.1582578981E+00 3.554E-04 0.818 -8 -4.1582579865E+00 1.223E-04 0.830 -9 -4.1582580021E+00 6.225E-05 0.776 -10 -4.1582580043E+00 2.932E-05 0.777 -11 -4.1582580108E+00 1.249E-05 0.761 -12 -4.1582580069E+00 8.870E-06 0.740 -13 -4.1582580088E+00 6.187E-06 0.725 -14 -4.1582580146E+00 3.040E-06 0.712 -15 -4.1582580042E+00 1.347E-06 0.705 -16 -4.1582580118E+00 1.187E-06 0.723 -17 -4.1582580105E+00 3.675E-07 0.685 +1 -4.1581357543E+00 3.292E-02 0.779 +2 -4.1581213698E+00 1.882E-02 0.731 +3 -4.1568333721E+00 3.765E-02 0.772 +4 -4.1582263034E+00 5.571E-03 0.739 +5 -4.1582537416E+00 1.834E-03 0.713 +6 -4.1582575869E+00 5.126E-04 0.701 +7 -4.1582578796E+00 2.968E-04 0.678 +8 -4.1582579678E+00 1.018E-04 0.665 +9 -4.1582579834E+00 5.142E-05 0.646 +10 -4.1582579855E+00 2.430E-05 0.629 +11 -4.1582579920E+00 1.040E-05 0.629 +12 -4.1582579881E+00 7.418E-06 0.610 +13 -4.1582579900E+00 5.186E-06 0.599 +14 -4.1582579959E+00 2.547E-06 0.611 +15 -4.1582579854E+00 1.149E-06 0.582 +16 -4.1582579930E+00 1.013E-06 0.608 +17 -4.1582579917E+00 2.833E-07 0.576 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1582580105E+00 (Ha/atom) -Total free energy : -3.3266064084E+01 (Ha) -Band structure energy : 6.6499154579E-01 (Ha) -Exchange correlation energy : -1.2640907851E+01 (Ha) -Self and correction energy : -5.7507829491E+01 (Ha) --Entropy*kb*T : -1.3494955759E-03 (Ha) -Fermi level : 2.1607600100E-01 (Ha) -RMS force : 6.2976254545E-04 (Ha/Bohr) -Maximum force : 5.0381003636E-03 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 2.9022835680E+01 (GPa) -Maximum stress : 3.2466799244E+01 (GPa) -Time for stress calculation : 0.167 (sec) -Relax step time : 14.116 (sec) +Free energy per atom : -4.1582579917E+00 (Ha/atom) +Total free energy : -3.3266063933E+01 (Ha) +Band structure energy : 6.6498780406E-01 (Ha) +Exchange correlation energy : -1.2640906775E+01 (Ha) +Self and correction energy : -5.7507829489E+01 (Ha) +-Entropy*kb*T : -1.3494908315E-03 (Ha) +Fermi level : 2.1607583838E-01 (Ha) +RMS force : 6.2889621437E-04 (Ha/Bohr) +Maximum force : 5.0311697150E-03 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.9022819906E+01 (GPa) +Maximum stress : 3.2466726059E+01 (GPa) +Time for stress calculation : 0.142 (sec) +Relax step time : 11.790 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1580007019E+00 3.376E-02 0.962 -2 -4.1559963423E+00 5.768E-02 0.913 -3 -4.1582029704E+00 1.671E-02 0.973 -4 -4.1582764122E+00 8.158E-03 0.890 -5 -4.1583145951E+00 2.236E-03 0.938 -6 -4.1583180114E+00 1.064E-03 0.838 -7 -4.1583187334E+00 2.724E-04 0.830 -8 -4.1583187390E+00 2.260E-04 0.798 -9 -4.1583187697E+00 6.988E-05 0.791 -10 -4.1583187744E+00 3.116E-05 0.794 -11 -4.1583187705E+00 9.910E-06 0.764 -12 -4.1583187735E+00 4.442E-06 0.724 -13 -4.1583187724E+00 4.232E-06 0.729 -14 -4.1583187733E+00 1.422E-06 0.712 -15 -4.1583187789E+00 1.432E-06 0.724 -16 -4.1583187728E+00 4.734E-07 0.707 +1 -4.1580031358E+00 2.806E-02 0.794 +2 -4.1560143402E+00 4.798E-02 0.751 +3 -4.1582029847E+00 1.391E-02 0.737 +4 -4.1582765674E+00 6.745E-03 0.717 +5 -4.1583139947E+00 1.855E-03 0.722 +6 -4.1583173664E+00 8.838E-04 0.694 +7 -4.1583180794E+00 2.292E-04 0.680 +8 -4.1583180849E+00 1.878E-04 0.663 +9 -4.1583181152E+00 5.897E-05 0.661 +10 -4.1583181199E+00 2.642E-05 0.632 +11 -4.1583181160E+00 8.278E-06 0.653 +12 -4.1583181190E+00 3.689E-06 0.592 +13 -4.1583181179E+00 3.523E-06 0.594 +14 -4.1583181188E+00 1.189E-06 0.616 +15 -4.1583181244E+00 1.191E-06 0.568 +16 -4.1583181184E+00 3.956E-07 0.586 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1583187728E+00 (Ha/atom) -Total free energy : -3.3266550183E+01 (Ha) -Band structure energy : 6.4609368850E-01 (Ha) -Exchange correlation energy : -1.2636469336E+01 (Ha) -Self and correction energy : -5.7507821938E+01 (Ha) --Entropy*kb*T : -1.1818122595E-03 (Ha) -Fermi level : 2.1515867677E-01 (Ha) -RMS force : 1.8038571893E-03 (Ha/Bohr) -Maximum force : 1.4430857515E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.8962964459E+01 (GPa) -Maximum stress : 3.1794862792E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 13.672 (sec) +Free energy per atom : -4.1583181184E+00 (Ha/atom) +Total free energy : -3.3266544947E+01 (Ha) +Band structure energy : 6.4619580200E-01 (Ha) +Exchange correlation energy : -1.2636490276E+01 (Ha) +Self and correction energy : -5.7507821983E+01 (Ha) +-Entropy*kb*T : -1.1830854834E-03 (Ha) +Fermi level : 2.1516391729E-01 (Ha) +RMS force : 1.7933328890E-03 (Ha/Bohr) +Maximum force : 1.4346663112E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.8963165802E+01 (GPa) +Maximum stress : 3.1799382159E+01 (GPa) +Time for stress calculation : 0.141 (sec) +Relax step time : 11.157 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1588950318E+00 4.732E-02 0.918 -2 -4.1588962862E+00 2.917E-02 0.882 -3 -4.1584116427E+00 3.518E-02 0.881 -4 -4.1590883408E+00 1.128E-02 0.893 -5 -4.1591693988E+00 1.210E-03 0.877 -6 -4.1591700420E+00 1.216E-03 0.842 -7 -4.1591710510E+00 4.288E-04 0.835 -8 -4.1591711722E+00 1.561E-04 0.825 -9 -4.1591711876E+00 8.987E-05 0.785 -10 -4.1591711936E+00 2.993E-05 0.783 -11 -4.1591711966E+00 2.102E-05 0.766 -12 -4.1591711960E+00 6.546E-06 0.761 -13 -4.1591711961E+00 3.590E-06 0.710 -14 -4.1591711971E+00 1.159E-06 0.705 -15 -4.1591711943E+00 1.333E-06 0.725 -16 -4.1591711983E+00 1.020E-06 0.734 -17 -4.1591711960E+00 8.823E-07 0.685 -Total number of SCF: 17 +1 -4.1588917410E+00 3.957E-02 0.762 +2 -4.1588910755E+00 2.445E-02 0.732 +3 -4.1584062703E+00 2.947E-02 0.745 +4 -4.1590848449E+00 9.522E-03 0.743 +5 -4.1591669426E+00 1.018E-03 0.717 +6 -4.1591676137E+00 1.014E-03 0.698 +7 -4.1591686187E+00 3.597E-04 0.686 +8 -4.1591687409E+00 1.308E-04 0.667 +9 -4.1591687565E+00 7.514E-05 0.656 +10 -4.1591687625E+00 2.540E-05 0.665 +11 -4.1591687655E+00 1.759E-05 0.622 +12 -4.1591687649E+00 5.488E-06 0.654 +13 -4.1591687650E+00 3.008E-06 0.597 +14 -4.1591687660E+00 9.687E-07 0.594 +Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1591711960E+00 (Ha/atom) -Total free energy : -3.3273369568E+01 (Ha) -Band structure energy : 6.5422993185E-01 (Ha) -Exchange correlation energy : -1.2642554123E+01 (Ha) -Self and correction energy : -5.7507823554E+01 (Ha) --Entropy*kb*T : -6.5404300288E-04 (Ha) -Fermi level : 2.1505645907E-01 (Ha) -RMS force : 6.6015051481E-03 (Ha/Bohr) -Maximum force : 5.2812041185E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.9021983383E+01 (GPa) -Maximum stress : 3.0795585943E+01 (GPa) -Time for stress calculation : 0.165 (sec) -Relax step time : 14.200 (sec) +Free energy per atom : -4.1591687660E+00 (Ha/atom) +Total free energy : -3.3273350128E+01 (Ha) +Band structure energy : 6.5430044863E-01 (Ha) +Exchange correlation energy : -1.2642560114E+01 (Ha) +Self and correction energy : -5.7507823586E+01 (Ha) +-Entropy*kb*T : -6.5572942501E-04 (Ha) +Fermi level : 2.1506134152E-01 (Ha) +RMS force : 6.5934696620E-03 (Ha/Bohr) +Maximum force : 5.2747757296E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.9021971448E+01 (GPa) +Maximum stress : 3.0801212269E+01 (GPa) +Time for stress calculation : 0.140 (sec) +Relax step time : 10.043 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1605116455E+00 2.105E-02 0.916 -2 -4.1605669543E+00 2.044E-02 0.887 -3 -4.1607824691E+00 7.656E-03 0.888 -4 -4.1607977519E+00 2.843E-03 0.839 -5 -4.1608021679E+00 1.611E-03 0.877 -6 -4.1608037582E+00 3.833E-04 0.828 -7 -4.1608038539E+00 1.859E-04 0.818 -8 -4.1608038852E+00 6.531E-05 0.786 -9 -4.1608038892E+00 3.784E-05 0.766 -10 -4.1608038928E+00 1.223E-05 0.752 -11 -4.1608038883E+00 4.362E-06 0.733 -12 -4.1608038873E+00 2.748E-06 0.706 -13 -4.1608038895E+00 1.246E-06 0.698 -14 -4.1608038933E+00 6.976E-07 0.694 +1 -4.1605082670E+00 1.757E-02 0.769 +2 -4.1605635841E+00 1.706E-02 0.743 +3 -4.1607787607E+00 6.408E-03 0.728 +4 -4.1607940925E+00 2.379E-03 0.700 +5 -4.1607985222E+00 1.346E-03 0.701 +6 -4.1608001121E+00 3.203E-04 0.683 +7 -4.1608002078E+00 1.555E-04 0.665 +8 -4.1608002391E+00 5.476E-05 0.657 +9 -4.1608002431E+00 3.155E-05 0.643 +10 -4.1608002467E+00 1.025E-05 0.641 +11 -4.1608002422E+00 3.636E-06 0.607 +12 -4.1608002412E+00 2.282E-06 0.602 +13 -4.1608002434E+00 1.034E-06 0.658 +14 -4.1608002472E+00 5.839E-07 0.597 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1608038933E+00 (Ha/atom) -Total free energy : -3.3286431146E+01 (Ha) -Band structure energy : 6.5905531667E-01 (Ha) -Exchange correlation energy : -1.2649487631E+01 (Ha) -Self and correction energy : -5.7507825995E+01 (Ha) --Entropy*kb*T : -1.6032768933E-04 (Ha) -Fermi level : 2.1448728370E-01 (Ha) -RMS force : 9.4959308026E-03 (Ha/Bohr) -Maximum force : 7.5967446421E-02 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 2.9052204256E+01 (GPa) -Maximum stress : 2.9063819460E+01 (GPa) -Time for stress calculation : 0.169 (sec) -Relax step time : 11.808 (sec) +Free energy per atom : -4.1608002472E+00 (Ha/atom) +Total free energy : -3.3286401977E+01 (Ha) +Band structure energy : 6.5911696304E-01 (Ha) +Exchange correlation energy : -1.2649490878E+01 (Ha) +Self and correction energy : -5.7507826017E+01 (Ha) +-Entropy*kb*T : -1.6094664940E-04 (Ha) +Fermi level : 2.1449211132E-01 (Ha) +RMS force : 9.4913263311E-03 (Ha/Bohr) +Maximum force : 7.5930610649E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.9052161490E+01 (GPa) +Maximum stress : 2.9069002468E+01 (GPa) +Time for stress calculation : 0.142 (sec) +Relax step time : 9.899 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1625800128E+00 1.911E-02 0.943 -2 -4.1627211633E+00 1.598E-02 0.878 -3 -4.1628416193E+00 6.853E-03 0.866 -4 -4.1628538747E+00 3.656E-03 0.860 -5 -4.1628595064E+00 1.079E-03 0.836 -6 -4.1628602955E+00 4.260E-04 0.816 -7 -4.1628604241E+00 1.934E-04 0.810 -8 -4.1628604457E+00 7.151E-05 0.777 -9 -4.1628604519E+00 3.245E-05 0.769 -10 -4.1628604525E+00 1.049E-05 0.765 -11 -4.1628604483E+00 2.720E-06 0.739 -12 -4.1628604464E+00 2.431E-06 0.704 -13 -4.1628604495E+00 7.303E-07 0.701 +1 -4.1625752942E+00 1.601E-02 0.915 +2 -4.1627163701E+00 1.336E-02 0.736 +3 -4.1628372586E+00 5.721E-03 0.737 +4 -4.1628494984E+00 3.052E-03 0.708 +5 -4.1628551237E+00 9.034E-04 0.735 +6 -4.1628559128E+00 3.575E-04 0.720 +7 -4.1628560415E+00 1.619E-04 0.721 +8 -4.1628560632E+00 5.981E-05 0.654 +9 -4.1628560694E+00 2.713E-05 0.633 +10 -4.1628560700E+00 8.787E-06 0.641 +11 -4.1628560658E+00 2.297E-06 0.607 +12 -4.1628560640E+00 2.060E-06 0.637 +13 -4.1628560670E+00 6.082E-07 0.576 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1628604495E+00 (Ha/atom) -Total free energy : -3.3302883596E+01 (Ha) -Band structure energy : 6.5687066358E-01 (Ha) -Exchange correlation energy : -1.2654326966E+01 (Ha) -Self and correction energy : -5.7507829988E+01 (Ha) --Entropy*kb*T : -3.1167976101E-05 (Ha) -Fermi level : 2.1365129635E-01 (Ha) -RMS force : 1.0898559441E-02 (Ha/Bohr) -Maximum force : 8.7188475525E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.9035597539E+01 (GPa) -Maximum stress : 2.9682973640E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 11.059 (sec) +Free energy per atom : -4.1628560670E+00 (Ha/atom) +Total free energy : -3.3302848536E+01 (Ha) +Band structure energy : 6.5692932019E-01 (Ha) +Exchange correlation energy : -1.2654330163E+01 (Ha) +Self and correction energy : -5.7507830001E+01 (Ha) +-Entropy*kb*T : -3.1262405921E-05 (Ha) +Fermi level : 2.1365465929E-01 (Ha) +RMS force : 1.0895614577E-02 (Ha/Bohr) +Maximum force : 8.7164916620E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.9035636940E+01 (GPa) +Maximum stress : 2.9681160134E+01 (GPa) +Time for stress calculation : 0.140 (sec) +Relax step time : 9.530 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1649042818E+00 1.935E-02 0.910 -2 -4.1650545135E+00 1.150E-02 0.914 -3 -4.1650612113E+00 9.754E-03 0.873 -4 -4.1651045283E+00 2.644E-03 0.852 -5 -4.1651081961E+00 5.114E-04 0.837 -6 -4.1651085088E+00 1.692E-04 0.813 -7 -4.1651085524E+00 9.613E-05 0.789 -8 -4.1651085626E+00 4.470E-05 0.783 -9 -4.1651085636E+00 1.550E-05 0.758 -10 -4.1651085659E+00 7.162E-06 0.752 -11 -4.1651085647E+00 3.004E-06 0.731 -12 -4.1651085570E+00 1.621E-06 0.703 -13 -4.1651085696E+00 1.102E-06 0.706 -14 -4.1651085675E+00 3.155E-07 0.680 -Total number of SCF: 14 +1 -4.1648993330E+00 1.617E-02 0.762 +2 -4.1650495526E+00 9.604E-03 0.717 +3 -4.1650563545E+00 8.142E-03 0.756 +4 -4.1650996433E+00 2.210E-03 0.712 +5 -4.1651033189E+00 4.293E-04 0.709 +6 -4.1651036322E+00 1.428E-04 0.726 +7 -4.1651036758E+00 8.063E-05 0.791 +8 -4.1651036860E+00 3.735E-05 0.639 +9 -4.1651036870E+00 1.294E-05 0.627 +10 -4.1651036893E+00 5.989E-06 0.618 +11 -4.1651036881E+00 2.507E-06 0.620 +12 -4.1651036804E+00 1.358E-06 0.581 +13 -4.1651036930E+00 9.198E-07 0.625 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1651085675E+00 (Ha/atom) -Total free energy : -3.3320868540E+01 (Ha) -Band structure energy : 6.4656708246E-01 (Ha) -Exchange correlation energy : -1.2656304835E+01 (Ha) -Self and correction energy : -5.7507834776E+01 (Ha) --Entropy*kb*T : -8.9620743108E-06 (Ha) -Fermi level : 2.1288462666E-01 (Ha) -RMS force : 1.1526485519E-02 (Ha/Bohr) -Maximum force : 9.2211884149E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 2.8934723004E+01 (GPa) -Maximum stress : 2.9844656765E+01 (GPa) -Time for stress calculation : 0.166 (sec) -Relax step time : 11.733 (sec) +Free energy per atom : -4.1651036930E+00 (Ha/atom) +Total free energy : -3.3320829544E+01 (Ha) +Band structure energy : 6.4662798770E-01 (Ha) +Exchange correlation energy : -1.2656311231E+01 (Ha) +Self and correction energy : -5.7507834782E+01 (Ha) +-Entropy*kb*T : -8.9807628577E-06 (Ha) +Fermi level : 2.1288710466E-01 (Ha) +RMS force : 1.1524527090E-02 (Ha/Bohr) +Maximum force : 9.2196216722E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.8935060195E+01 (GPa) +Maximum stress : 2.9843875162E+01 (GPa) +Time for stress calculation : 0.141 (sec) +Relax step time : 9.432 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1672678291E+00 3.488E-02 0.912 -2 -4.1674243368E+00 1.673E-02 0.853 -3 -4.1674129523E+00 7.677E-03 0.850 -4 -4.1674491138E+00 8.186E-04 0.863 -5 -4.1674500135E+00 3.566E-04 0.817 -6 -4.1674501688E+00 2.092E-04 0.811 -7 -4.1674502112E+00 9.153E-05 0.797 -8 -4.1674502201E+00 4.590E-05 0.774 -9 -4.1674502176E+00 1.429E-05 0.761 -10 -4.1674502216E+00 6.410E-06 0.790 -11 -4.1674502235E+00 3.393E-06 0.723 -12 -4.1674502218E+00 1.624E-06 0.709 -13 -4.1674502207E+00 5.947E-07 0.708 +1 -4.1672625764E+00 2.911E-02 0.773 +2 -4.1674190875E+00 1.396E-02 0.717 +3 -4.1674077008E+00 6.410E-03 0.707 +4 -4.1674438671E+00 6.845E-04 0.722 +5 -4.1674447682E+00 2.977E-04 0.690 +6 -4.1674449233E+00 1.745E-04 0.681 +7 -4.1674449657E+00 7.664E-05 0.828 +8 -4.1674449746E+00 3.829E-05 0.676 +9 -4.1674449722E+00 1.196E-05 0.634 +10 -4.1674449761E+00 5.361E-06 0.618 +11 -4.1674449775E+00 2.834E-06 0.602 +12 -4.1674449763E+00 1.355E-06 0.608 +13 -4.1674449752E+00 5.025E-07 0.577 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1674502207E+00 (Ha/atom) -Total free energy : -3.3339601766E+01 (Ha) -Band structure energy : 6.2753578962E-01 (Ha) -Exchange correlation energy : -1.2654525633E+01 (Ha) -Self and correction energy : -5.7507839164E+01 (Ha) --Entropy*kb*T : -3.5778080766E-06 (Ha) -Fermi level : 2.1209371060E-01 (Ha) -RMS force : 1.1905999764E-02 (Ha/Bohr) -Maximum force : 9.5247998112E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.8680136760E+01 (GPa) -Maximum stress : 2.9539077663E+01 (GPa) -Time for stress calculation : 0.172 (sec) -Relax step time : 10.974 (sec) +Free energy per atom : -4.1674449752E+00 (Ha/atom) +Total free energy : -3.3339559802E+01 (Ha) +Band structure energy : 6.2760102272E-01 (Ha) +Exchange correlation energy : -1.2654537099E+01 (Ha) +Self and correction energy : -5.7507839163E+01 (Ha) +-Entropy*kb*T : -3.5842264032E-06 (Ha) +Fermi level : 2.1209573798E-01 (Ha) +RMS force : 1.1904363781E-02 (Ha/Bohr) +Maximum force : 9.5234910252E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.8680897949E+01 (GPa) +Maximum stress : 2.9539235568E+01 (GPa) +Time for stress calculation : 0.141 (sec) +Relax step time : 9.350 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1696871365E+00 3.446E-02 0.913 -2 -4.1698406996E+00 1.654E-02 0.849 -3 -4.1698370768E+00 6.883E-03 0.849 -4 -4.1698644960E+00 7.538E-04 0.859 -5 -4.1698652959E+00 3.393E-04 0.847 -6 -4.1698654331E+00 2.119E-04 0.806 -7 -4.1698654708E+00 1.073E-04 0.800 -8 -4.1698654807E+00 3.387E-05 0.793 -9 -4.1698654791E+00 1.113E-05 0.766 -10 -4.1698654807E+00 3.971E-06 0.739 -11 -4.1698654824E+00 2.370E-06 0.726 -12 -4.1698654784E+00 1.345E-06 0.722 -13 -4.1698654782E+00 3.893E-07 0.692 +1 -4.1696816148E+00 2.878E-02 0.791 +2 -4.1698351857E+00 1.381E-02 0.731 +3 -4.1698316804E+00 5.728E-03 0.723 +4 -4.1698589647E+00 6.291E-04 0.722 +5 -4.1698597641E+00 2.836E-04 0.688 +6 -4.1698599015E+00 1.771E-04 0.686 +7 -4.1698599393E+00 8.946E-05 0.665 +8 -4.1698599492E+00 2.830E-05 0.654 +9 -4.1698599475E+00 9.344E-06 0.634 +10 -4.1698599492E+00 3.349E-06 0.618 +11 -4.1698599509E+00 1.979E-06 0.620 +12 -4.1698599467E+00 1.127E-06 0.586 +13 -4.1698599467E+00 3.247E-07 0.590 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1698654782E+00 (Ha/atom) -Total free energy : -3.3358923826E+01 (Ha) -Band structure energy : 6.0216660782E-01 (Ha) -Exchange correlation energy : -1.2649298346E+01 (Ha) -Self and correction energy : -5.7507843451E+01 (Ha) --Entropy*kb*T : -1.6796699207E-06 (Ha) -Fermi level : 2.1140657693E-01 (Ha) -RMS force : 1.2263257050E-02 (Ha/Bohr) -Maximum force : 9.8106056398E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.8238627069E+01 (GPa) -Maximum stress : 2.8894693453E+01 (GPa) -Time for stress calculation : 0.167 (sec) -Relax step time : 10.968 (sec) +Free energy per atom : -4.1698599467E+00 (Ha/atom) +Total free energy : -3.3358879573E+01 (Ha) +Band structure energy : 6.0223416889E-01 (Ha) +Exchange correlation energy : -1.2649314548E+01 (Ha) +Self and correction energy : -5.7507843445E+01 (Ha) +-Entropy*kb*T : -1.6826557130E-06 (Ha) +Fermi level : 2.1140803539E-01 (Ha) +RMS force : 1.2262073824E-02 (Ha/Bohr) +Maximum force : 9.8096590595E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 2.8239832877E+01 (GPa) +Maximum stress : 2.8895585857E+01 (GPa) +Time for stress calculation : 0.143 (sec) +Relax step time : 9.264 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1721700234E+00 3.272E-02 0.904 -2 -4.1723215594E+00 1.579E-02 0.848 -3 -4.1723157045E+00 7.345E-03 0.873 -4 -4.1723456308E+00 7.273E-04 0.884 -5 -4.1723463971E+00 3.310E-04 0.825 -6 -4.1723465278E+00 2.087E-04 0.826 -7 -4.1723465637E+00 9.972E-05 0.802 -8 -4.1723465731E+00 3.246E-05 0.793 -9 -4.1723465710E+00 1.180E-05 0.777 -10 -4.1723465717E+00 4.607E-06 0.746 -11 -4.1723465748E+00 2.560E-06 0.743 -12 -4.1723465735E+00 1.617E-06 0.711 -13 -4.1723465722E+00 5.435E-07 0.704 +1 -4.1721643072E+00 2.732E-02 0.784 +2 -4.1723158484E+00 1.319E-02 0.729 +3 -4.1723099746E+00 6.133E-03 0.743 +4 -4.1723399237E+00 6.078E-04 0.726 +5 -4.1723406902E+00 2.765E-04 0.696 +6 -4.1723408210E+00 1.744E-04 0.678 +7 -4.1723408569E+00 8.334E-05 0.678 +8 -4.1723408664E+00 2.711E-05 0.654 +9 -4.1723408643E+00 9.866E-06 0.678 +10 -4.1723408650E+00 3.856E-06 0.618 +11 -4.1723408681E+00 2.137E-06 0.607 +12 -4.1723408668E+00 1.349E-06 0.586 +13 -4.1723408654E+00 4.520E-07 0.580 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1723465722E+00 (Ha/atom) -Total free energy : -3.3378772578E+01 (Ha) -Band structure energy : 5.7394643130E-01 (Ha) -Exchange correlation energy : -1.2641661783E+01 (Ha) -Self and correction energy : -5.7507848706E+01 (Ha) --Entropy*kb*T : -7.7245908247E-07 (Ha) -Fermi level : 2.1093180394E-01 (Ha) -RMS force : 1.2526500311E-02 (Ha/Bohr) -Maximum force : 1.0021200249E-01 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.7616406050E+01 (GPa) -Maximum stress : 2.8060412154E+01 (GPa) -Time for stress calculation : 0.168 (sec) -Relax step time : 11.039 (sec) +Free energy per atom : -4.1723408654E+00 (Ha/atom) +Total free energy : -3.3378726924E+01 (Ha) +Band structure energy : 5.7401390678E-01 (Ha) +Exchange correlation energy : -1.2641681535E+01 (Ha) +Self and correction energy : -5.7507848693E+01 (Ha) +-Entropy*kb*T : -7.7393670796E-07 (Ha) +Fermi level : 2.1093263844E-01 (Ha) +RMS force : 1.2525968896E-02 (Ha/Bohr) +Maximum force : 1.0020775117E-01 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.7618008216E+01 (GPa) +Maximum stress : 2.8061843156E+01 (GPa) +Time for stress calculation : 0.143 (sec) +Relax step time : 9.281 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1746823391E+00 3.201E-02 0.913 -2 -4.1748320329E+00 1.552E-02 0.863 -3 -4.1748228425E+00 7.804E-03 0.863 -4 -4.1748562343E+00 6.587E-04 0.866 -5 -4.1748569314E+00 3.928E-04 0.831 -6 -4.1748570765E+00 2.310E-04 0.836 -7 -4.1748571186E+00 8.314E-05 0.814 -8 -4.1748571273E+00 3.077E-05 0.804 -9 -4.1748571229E+00 1.350E-05 0.804 -10 -4.1748571263E+00 5.870E-06 0.755 -11 -4.1748571296E+00 3.051E-06 0.732 -12 -4.1748571269E+00 1.839E-06 0.716 -13 -4.1748571280E+00 4.620E-07 0.717 +1 -4.1746766038E+00 2.672E-02 0.788 +2 -4.1748263023E+00 1.295E-02 0.752 +3 -4.1748171019E+00 6.514E-03 0.743 +4 -4.1748505075E+00 5.498E-04 0.752 +5 -4.1748512048E+00 3.276E-04 0.701 +6 -4.1748513498E+00 1.928E-04 0.703 +7 -4.1748513920E+00 6.945E-05 0.677 +8 -4.1748514007E+00 2.570E-05 0.658 +9 -4.1748513963E+00 1.127E-05 0.645 +10 -4.1748513996E+00 4.899E-06 0.632 +11 -4.1748514029E+00 2.549E-06 0.612 +12 -4.1748514003E+00 1.535E-06 0.593 +13 -4.1748514013E+00 3.893E-07 0.592 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1748571280E+00 (Ha/atom) -Total free energy : -3.3398857024E+01 (Ha) -Band structure energy : 5.4521654566E-01 (Ha) -Exchange correlation energy : -1.2632569081E+01 (Ha) -Self and correction energy : -5.7507855294E+01 (Ha) --Entropy*kb*T : -3.3286795081E-07 (Ha) -Fermi level : 2.1069960352E-01 (Ha) -RMS force : 1.2524953977E-02 (Ha/Bohr) -Maximum force : 1.0019963182E-01 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.6841394845E+01 (GPa) -Maximum stress : 2.7123008871E+01 (GPa) -Time for stress calculation : 0.169 (sec) -Relax step time : 11.124 (sec) +Free energy per atom : -4.1748514013E+00 (Ha/atom) +Total free energy : -3.3398811211E+01 (Ha) +Band structure energy : 5.4528251316E-01 (Ha) +Exchange correlation energy : -1.2632591060E+01 (Ha) +Self and correction energy : -5.7507855278E+01 (Ha) +-Entropy*kb*T : -3.3352501666E-07 (Ha) +Fermi level : 2.1069988684E-01 (Ha) +RMS force : 1.2525316198E-02 (Ha/Bohr) +Maximum force : 1.0020252959E-01 (Ha/Bohr) +Time for force calculation : 0.096 (sec) +Pressure : 2.6843311357E+01 (GPa) +Maximum stress : 2.7124829116E+01 (GPa) +Time for stress calculation : 0.144 (sec) +Relax step time : 9.381 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1771563759E+00 3.195E-02 0.916 -2 -4.1773041969E+00 1.551E-02 0.864 -3 -4.1772924846E+00 8.075E-03 0.873 -4 -4.1773280928E+00 6.165E-04 0.888 -5 -4.1773287370E+00 4.409E-04 0.861 -6 -4.1773289030E+00 2.176E-04 0.840 -7 -4.1773289433E+00 5.374E-05 0.812 -8 -4.1773289478E+00 3.152E-05 0.799 -9 -4.1773289461E+00 1.385E-05 0.796 -10 -4.1773289493E+00 3.781E-06 0.748 -11 -4.1773289508E+00 3.484E-06 0.732 -12 -4.1773289480E+00 2.490E-06 0.722 -13 -4.1773289514E+00 7.134E-07 0.726 +1 -4.1771508193E+00 2.664E-02 0.865 +2 -4.1772986447E+00 1.293E-02 0.721 +3 -4.1772869403E+00 6.738E-03 0.783 +4 -4.1773225434E+00 5.152E-04 0.737 +5 -4.1773231879E+00 3.680E-04 0.716 +6 -4.1773233539E+00 1.816E-04 0.704 +7 -4.1773233942E+00 4.490E-05 0.670 +8 -4.1773233987E+00 2.628E-05 0.691 +9 -4.1773233970E+00 1.156E-05 0.647 +10 -4.1773234002E+00 3.149E-06 0.624 +11 -4.1773234017E+00 2.901E-06 0.617 +12 -4.1773233989E+00 2.082E-06 0.608 +13 -4.1773234023E+00 5.911E-07 0.608 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1773289514E+00 (Ha/atom) -Total free energy : -3.3418631611E+01 (Ha) -Band structure energy : 5.1697686421E-01 (Ha) -Exchange correlation energy : -1.2622732077E+01 (Ha) -Self and correction energy : -5.7507863138E+01 (Ha) --Entropy*kb*T : -1.4539447764E-07 (Ha) -Fermi level : 2.1065910999E-01 (Ha) -RMS force : 1.2118066943E-02 (Ha/Bohr) -Maximum force : 9.6944535542E-02 (Ha/Bohr) -Time for force calculation : 0.093 (sec) -Pressure : 2.5952550304E+01 (GPa) -Maximum stress : 2.6124436514E+01 (GPa) -Time for stress calculation : 0.169 (sec) -Relax step time : 11.184 (sec) +Free energy per atom : -4.1773234023E+00 (Ha/atom) +Total free energy : -3.3418587219E+01 (Ha) +Band structure energy : 5.1704091521E-01 (Ha) +Exchange correlation energy : -1.2622755023E+01 (Ha) +Self and correction energy : -5.7507863120E+01 (Ha) +-Entropy*kb*T : -1.4565581783E-07 (Ha) +Fermi level : 2.1065904559E-01 (Ha) +RMS force : 1.2119513979E-02 (Ha/Bohr) +Maximum force : 9.6956111833E-02 (Ha/Bohr) +Time for force calculation : 0.122 (sec) +Pressure : 2.5954680841E+01 (GPa) +Maximum stress : 2.6126515113E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 9.549 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1795018457E+00 3.252E-02 0.940 -2 -4.1796478987E+00 1.577E-02 0.893 -3 -4.1796361884E+00 7.949E-03 0.883 -4 -4.1796707646E+00 6.432E-04 0.885 -5 -4.1796713997E+00 4.455E-04 0.840 -6 -4.1796715665E+00 2.029E-04 0.877 -7 -4.1796716036E+00 5.690E-05 0.815 -8 -4.1796716074E+00 3.746E-05 0.791 -9 -4.1796716062E+00 1.146E-05 0.772 -10 -4.1796716100E+00 6.558E-06 0.763 -11 -4.1796716111E+00 3.813E-06 0.745 -12 -4.1796716085E+00 1.601E-06 0.716 -13 -4.1796716107E+00 6.972E-07 0.727 +1 -4.1794966979E+00 2.715E-02 0.776 +2 -4.1796427555E+00 1.316E-02 0.754 +3 -4.1796310470E+00 6.634E-03 0.740 +4 -4.1796656224E+00 5.377E-04 0.791 +5 -4.1796662574E+00 3.720E-04 0.705 +6 -4.1796664242E+00 1.693E-04 0.710 +7 -4.1796664613E+00 4.751E-05 0.674 +8 -4.1796664651E+00 3.127E-05 0.658 +9 -4.1796664640E+00 9.571E-06 0.649 +10 -4.1796664678E+00 5.473E-06 0.638 +11 -4.1796664689E+00 3.181E-06 1.251 +12 -4.1796664662E+00 1.337E-06 0.656 +13 -4.1796664684E+00 5.858E-07 0.595 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1796716107E+00 (Ha/atom) -Total free energy : -3.3437372885E+01 (Ha) -Band structure energy : 4.8944613372E-01 (Ha) -Exchange correlation energy : -1.2612707154E+01 (Ha) -Self and correction energy : -5.7507872050E+01 (Ha) --Entropy*kb*T : -7.0427964924E-08 (Ha) -Fermi level : 2.1076068937E-01 (Ha) -RMS force : 1.1222532674E-02 (Ha/Bohr) -Maximum force : 8.9780261392E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.4995057550E+01 (GPa) -Maximum stress : 2.5096500242E+01 (GPa) -Time for stress calculation : 0.188 (sec) -Relax step time : 11.275 (sec) +Free energy per atom : -4.1796664684E+00 (Ha/atom) +Total free energy : -3.3437331747E+01 (Ha) +Band structure energy : 4.8950854608E-01 (Ha) +Exchange correlation energy : -1.2612729962E+01 (Ha) +Self and correction energy : -5.7507872028E+01 (Ha) +-Entropy*kb*T : -7.0536560791E-08 (Ha) +Fermi level : 2.1076023854E-01 (Ha) +RMS force : 1.1225164477E-02 (Ha/Bohr) +Maximum force : 8.9801315815E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.4997291850E+01 (GPa) +Maximum stress : 2.5098710766E+01 (GPa) +Time for stress calculation : 0.144 (sec) +Relax step time : 10.125 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1816171392E+00 3.325E-02 0.914 -2 -4.1817615343E+00 1.608E-02 0.920 -3 -4.1817515535E+00 7.551E-03 0.882 -4 -4.1817829308E+00 7.196E-04 0.896 -5 -4.1817835955E+00 4.243E-04 0.871 -6 -4.1817837529E+00 1.884E-04 0.833 -7 -4.1817837864E+00 7.125E-05 0.818 -8 -4.1817837922E+00 3.344E-05 0.793 -9 -4.1817837900E+00 1.031E-05 0.773 -10 -4.1817837940E+00 6.998E-06 0.759 -11 -4.1817837963E+00 4.862E-06 0.753 -12 -4.1817837917E+00 1.586E-06 0.750 -13 -4.1817837974E+00 8.920E-07 0.737 +1 -4.1816126340E+00 2.775E-02 0.783 +2 -4.1817570324E+00 1.342E-02 0.783 +3 -4.1817470407E+00 6.304E-03 0.739 +4 -4.1817784341E+00 6.018E-04 0.784 +5 -4.1817790987E+00 3.544E-04 0.705 +6 -4.1817792560E+00 1.572E-04 0.719 +7 -4.1817792896E+00 5.948E-05 0.683 +8 -4.1817792954E+00 2.791E-05 0.662 +9 -4.1817792931E+00 8.612E-06 0.642 +10 -4.1817792972E+00 5.843E-06 0.638 +11 -4.1817792994E+00 4.054E-06 0.618 +12 -4.1817792949E+00 1.324E-06 0.610 +13 -4.1817793005E+00 7.478E-07 0.606 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1817837974E+00 (Ha/atom) -Total free energy : -3.3454270379E+01 (Ha) -Band structure energy : 4.6244580645E-01 (Ha) -Exchange correlation energy : -1.2602962550E+01 (Ha) -Self and correction energy : -5.7507881565E+01 (Ha) --Entropy*kb*T : -3.6764894943E-08 (Ha) -Fermi level : 2.1110686937E-01 (Ha) -RMS force : 9.8149678519E-03 (Ha/Bohr) -Maximum force : 7.8519742815E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.4017929087E+01 (GPa) -Maximum stress : 2.4075254680E+01 (GPa) -Time for stress calculation : 0.178 (sec) -Relax step time : 11.315 (sec) +Free energy per atom : -4.1817793005E+00 (Ha/atom) +Total free energy : -3.3454234404E+01 (Ha) +Band structure energy : 4.6250731553E-01 (Ha) +Exchange correlation energy : -1.2602984229E+01 (Ha) +Self and correction energy : -5.7507881543E+01 (Ha) +-Entropy*kb*T : -3.6818748769E-08 (Ha) +Fermi level : 2.1110567195E-01 (Ha) +RMS force : 9.8187586982E-03 (Ha/Bohr) +Maximum force : 7.8550069586E-02 (Ha/Bohr) +Time for force calculation : 0.089 (sec) +Pressure : 2.4020150858E+01 (GPa) +Maximum stress : 2.4077469298E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 9.499 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1834019402E+00 3.381E-02 0.947 -2 -4.1835449348E+00 1.630E-02 0.894 -3 -4.1835379591E+00 6.955E-03 0.910 -4 -4.1835647735E+00 8.032E-04 0.899 -5 -4.1835654803E+00 4.004E-04 0.850 -6 -4.1835656283E+00 1.756E-04 0.841 -7 -4.1835656594E+00 7.907E-05 0.819 -8 -4.1835656663E+00 3.078E-05 0.799 -9 -4.1835656654E+00 1.033E-05 0.786 -10 -4.1835656678E+00 1.017E-05 0.781 -11 -4.1835656698E+00 5.811E-06 0.742 -12 -4.1835656667E+00 1.635E-06 0.745 -13 -4.1835656726E+00 7.081E-07 0.756 +1 -4.1833982997E+00 2.820E-02 0.780 +2 -4.1835412978E+00 1.360E-02 0.740 +3 -4.1835343239E+00 5.806E-03 0.765 +4 -4.1835611396E+00 6.718E-04 0.776 +5 -4.1835618466E+00 3.344E-04 0.733 +6 -4.1835619945E+00 1.466E-04 0.732 +7 -4.1835620257E+00 6.602E-05 0.684 +8 -4.1835620326E+00 2.569E-05 0.689 +9 -4.1835620317E+00 8.616E-06 0.646 +10 -4.1835620341E+00 8.488E-06 0.652 +11 -4.1835620361E+00 4.851E-06 0.625 +12 -4.1835620330E+00 1.365E-06 0.617 +13 -4.1835620389E+00 5.931E-07 0.612 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1835656726E+00 (Ha/atom) -Total free energy : -3.3468525381E+01 (Ha) -Band structure energy : 4.3563489555E-01 (Ha) -Exchange correlation energy : -1.2593913501E+01 (Ha) -Self and correction energy : -5.7507890938E+01 (Ha) --Entropy*kb*T : -1.9294293397E-08 (Ha) -Fermi level : 2.1184165443E-01 (Ha) -RMS force : 7.9301886766E-03 (Ha/Bohr) -Maximum force : 6.3441509413E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 2.3071389675E+01 (GPa) -Maximum stress : 2.3101612695E+01 (GPa) -Time for stress calculation : 0.171 (sec) -Relax step time : 11.379 (sec) +Free energy per atom : -4.1835620389E+00 (Ha/atom) +Total free energy : -3.3468496311E+01 (Ha) +Band structure energy : 4.3569638817E-01 (Ha) +Exchange correlation energy : -1.2593933138E+01 (Ha) +Self and correction energy : -5.7507890917E+01 (Ha) +-Entropy*kb*T : -1.9323063291E-08 (Ha) +Fermi level : 2.1183944889E-01 (Ha) +RMS force : 7.9349947008E-03 (Ha/Bohr) +Maximum force : 6.3479957606E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.3073485221E+01 (GPa) +Maximum stress : 2.3103711042E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 9.579 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1847680766E+00 3.437E-02 0.925 -2 -4.1849100098E+00 1.654E-02 0.894 -3 -4.1849056145E+00 6.414E-03 0.882 -4 -4.1849285508E+00 8.918E-04 0.876 -5 -4.1849293179E+00 3.864E-04 0.849 -6 -4.1849294606E+00 1.696E-04 0.832 -7 -4.1849294910E+00 8.388E-05 0.821 -8 -4.1849294992E+00 2.901E-05 0.793 -9 -4.1849294980E+00 1.159E-05 0.780 -10 -4.1849295024E+00 1.218E-05 0.768 -11 -4.1849295024E+00 5.859E-06 0.750 -12 -4.1849295007E+00 1.757E-06 0.781 -13 -4.1849295050E+00 5.677E-07 0.738 +1 -4.1847654827E+00 2.868E-02 0.777 +2 -4.1849074163E+00 1.380E-02 0.746 +3 -4.1849030063E+00 5.357E-03 0.773 +4 -4.1849259604E+00 7.455E-04 0.743 +5 -4.1849267274E+00 3.227E-04 0.773 +6 -4.1849268701E+00 1.416E-04 0.706 +7 -4.1849269005E+00 7.004E-05 0.697 +8 -4.1849269087E+00 2.422E-05 0.686 +9 -4.1849269075E+00 9.677E-06 0.654 +10 -4.1849269119E+00 1.016E-05 0.652 +11 -4.1849269119E+00 4.891E-06 0.625 +12 -4.1849269102E+00 1.464E-06 0.624 +13 -4.1849269145E+00 4.755E-07 0.618 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1849295050E+00 (Ha/atom) -Total free energy : -3.3479436040E+01 (Ha) -Band structure energy : 4.0865526911E-01 (Ha) -Exchange correlation energy : -1.2585950784E+01 (Ha) -Self and correction energy : -5.7507899307E+01 (Ha) --Entropy*kb*T : -1.0060098763E-08 (Ha) -Fermi level : 2.1303482744E-01 (Ha) -RMS force : 5.6519054800E-03 (Ha/Bohr) -Maximum force : 4.5215243840E-02 (Ha/Bohr) -Time for force calculation : 0.118 (sec) -Pressure : 2.2204796135E+01 (GPa) -Maximum stress : 2.2218772113E+01 (GPa) -Time for stress calculation : 0.176 (sec) -Relax step time : 11.353 (sec) +Free energy per atom : -4.1849269145E+00 (Ha/atom) +Total free energy : -3.3479415316E+01 (Ha) +Band structure energy : 4.0871750646E-01 (Ha) +Exchange correlation energy : -1.2585967496E+01 (Ha) +Self and correction energy : -5.7507899290E+01 (Ha) +-Entropy*kb*T : -1.0074965445E-08 (Ha) +Fermi level : 2.1303156072E-01 (Ha) +RMS force : 5.6574894069E-03 (Ha/Bohr) +Maximum force : 4.5259915255E-02 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.2206654098E+01 (GPa) +Maximum stress : 2.2220637431E+01 (GPa) +Time for stress calculation : 0.145 (sec) +Relax step time : 9.602 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1856480791E+00 3.569E-02 0.925 -2 -4.1857894304E+00 1.715E-02 0.880 -3 -4.1857874169E+00 5.903E-03 0.891 -4 -4.1858069634E+00 9.617E-04 0.886 -5 -4.1858077811E+00 3.822E-04 0.850 -6 -4.1858079208E+00 1.703E-04 0.833 -7 -4.1858079524E+00 8.747E-05 0.829 -8 -4.1858079605E+00 2.734E-05 0.809 -9 -4.1858079587E+00 1.100E-05 3.180 -10 -4.1858079659E+00 1.243E-05 0.802 -11 -4.1858079640E+00 6.064E-06 0.756 -12 -4.1858079628E+00 2.597E-06 0.760 -13 -4.1858079678E+00 6.551E-07 0.741 +1 -4.1856466524E+00 2.983E-02 0.791 +2 -4.1857880072E+00 1.434E-02 0.740 +3 -4.1857859902E+00 4.930E-03 0.737 +4 -4.1858055421E+00 8.039E-04 0.762 +5 -4.1858063597E+00 3.193E-04 0.718 +6 -4.1858064994E+00 1.422E-04 0.761 +7 -4.1858065311E+00 7.307E-05 0.690 +8 -4.1858065392E+00 2.284E-05 0.684 +9 -4.1858065373E+00 9.186E-06 0.668 +10 -4.1858065445E+00 1.038E-05 0.648 +11 -4.1858065427E+00 5.062E-06 0.628 +12 -4.1858065414E+00 2.169E-06 0.621 +13 -4.1858065464E+00 5.489E-07 0.616 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1858079678E+00 (Ha/atom) -Total free energy : -3.3486463742E+01 (Ha) -Band structure energy : 3.8122540459E-01 (Ha) -Exchange correlation energy : -1.2579450834E+01 (Ha) -Self and correction energy : -5.7507905774E+01 (Ha) --Entropy*kb*T : -5.4151356582E-09 (Ha) -Fermi level : 2.1468720171E-01 (Ha) -RMS force : 3.0969763644E-03 (Ha/Bohr) -Maximum force : 2.4775810915E-02 (Ha/Bohr) -Time for force calculation : 0.094 (sec) -Pressure : 2.1463941661E+01 (GPa) -Maximum stress : 2.1468640429E+01 (GPa) -Time for stress calculation : 0.177 (sec) -Relax step time : 13.792 (sec) +Free energy per atom : -4.1858065464E+00 (Ha/atom) +Total free energy : -3.3486452371E+01 (Ha) +Band structure energy : 3.8128890702E-01 (Ha) +Exchange correlation energy : -1.2579463776E+01 (Ha) +Self and correction energy : -5.7507905763E+01 (Ha) +-Entropy*kb*T : -5.4223553729E-09 (Ha) +Fermi level : 2.1468292464E-01 (Ha) +RMS force : 3.1030462908E-03 (Ha/Bohr) +Maximum force : 2.4824370326E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.1465464260E+01 (GPa) +Maximum stress : 2.1470171266E+01 (GPa) +Time for stress calculation : 0.146 (sec) +Relax step time : 9.592 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1860258718E+00 3.004E-02 0.937 -2 -4.1860783696E+00 1.439E-02 0.885 -3 -4.1860780311E+00 3.446E-03 0.908 -4 -4.1860847206E+00 6.253E-04 0.878 -5 -4.1860850373E+00 2.526E-04 0.866 -6 -4.1860850913E+00 1.157E-04 0.827 -7 -4.1860851048E+00 5.976E-05 0.816 -8 -4.1860851061E+00 1.567E-05 0.836 -9 -4.1860851057E+00 4.437E-06 0.783 -10 -4.1860851075E+00 6.014E-06 0.767 -11 -4.1860851083E+00 4.134E-06 0.740 -12 -4.1860851060E+00 4.810E-06 0.749 -13 -4.1860851121E+00 5.703E-07 0.737 +1 -4.1860253285E+00 2.513E-02 0.766 +2 -4.1860780502E+00 1.204E-02 0.731 +3 -4.1860777060E+00 2.885E-03 0.731 +4 -4.1860844285E+00 5.240E-04 0.733 +5 -4.1860847466E+00 2.115E-04 0.717 +6 -4.1860848009E+00 9.683E-05 0.725 +7 -4.1860848144E+00 5.003E-05 0.700 +8 -4.1860848158E+00 1.312E-05 0.702 +9 -4.1860848154E+00 3.714E-06 0.647 +10 -4.1860848171E+00 5.036E-06 0.636 +11 -4.1860848180E+00 3.461E-06 0.631 +12 -4.1860848157E+00 4.025E-06 0.624 +13 -4.1860848218E+00 4.804E-07 0.613 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1860851121E+00 (Ha/atom) -Total free energy : -3.3488680897E+01 (Ha) -Band structure energy : 3.6430880378E-01 (Ha) -Exchange correlation energy : -1.2576374544E+01 (Ha) -Self and correction energy : -5.7507908448E+01 (Ha) --Entropy*kb*T : -3.8963944767E-09 (Ha) -Fermi level : 2.1588853529E-01 (Ha) -RMS force : 1.4696165306E-03 (Ha/Bohr) -Maximum force : 1.1756932244E-02 (Ha/Bohr) -Time for force calculation : 0.094 (sec) -Pressure : 2.1093181732E+01 (GPa) -Maximum stress : 2.1094784596E+01 (GPa) -Time for stress calculation : 0.178 (sec) -Relax step time : 11.342 (sec) +Free energy per atom : -4.1860848218E+00 (Ha/atom) +Total free energy : -3.3488678575E+01 (Ha) +Band structure energy : 3.6433655920E-01 (Ha) +Exchange correlation energy : -1.2576378974E+01 (Ha) +Self and correction energy : -5.7507908444E+01 (Ha) +-Entropy*kb*T : -3.8983088331E-09 (Ha) +Fermi level : 2.1588647869E-01 (Ha) +RMS force : 1.4722943663E-03 (Ha/Bohr) +Maximum force : 1.1778354930E-02 (Ha/Bohr) +Time for force calculation : 0.091 (sec) +Pressure : 2.1093732118E+01 (GPa) +Maximum stress : 2.1095336789E+01 (GPa) +Time for stress calculation : 0.146 (sec) +Relax step time : 9.478 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1861162219E+00 3.328E-02 0.919 -2 -4.1861591180E+00 1.585E-02 0.872 -3 -4.1861591699E+00 2.987E-03 0.878 -4 -4.1861642185E+00 5.749E-04 0.885 -5 -4.1861644746E+00 2.375E-04 0.838 -6 -4.1861645189E+00 1.070E-04 0.840 -7 -4.1861645301E+00 5.551E-05 0.809 -8 -4.1861645305E+00 1.392E-05 0.797 -9 -4.1861645300E+00 4.017E-06 0.771 -10 -4.1861645312E+00 3.772E-06 0.756 -11 -4.1861645323E+00 2.399E-06 0.737 -12 -4.1861645292E+00 2.686E-06 0.735 -13 -4.1861645358E+00 1.111E-06 0.741 -14 -4.1861645300E+00 9.787E-07 0.719 -Total number of SCF: 14 +1 -4.1861160407E+00 2.782E-02 0.763 +2 -4.1861590980E+00 1.324E-02 0.778 +3 -4.1861591537E+00 2.499E-03 0.737 +4 -4.1861642173E+00 4.813E-04 0.733 +5 -4.1861644742E+00 1.987E-04 0.738 +6 -4.1861645186E+00 8.956E-05 0.683 +7 -4.1861645298E+00 4.645E-05 0.699 +8 -4.1861645303E+00 1.166E-05 0.683 +9 -4.1861645298E+00 3.359E-06 0.659 +10 -4.1861645310E+00 3.165E-06 0.628 +11 -4.1861645322E+00 2.021E-06 0.616 +12 -4.1861645290E+00 2.293E-06 0.617 +13 -4.1861645356E+00 9.175E-07 0.619 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1861645300E+00 (Ha/atom) -Total free energy : -3.3489316240E+01 (Ha) -Band structure energy : 3.4883108164E-01 (Ha) -Exchange correlation energy : -1.2574230832E+01 (Ha) +Free energy per atom : -4.1861645356E+00 (Ha/atom) +Total free energy : -3.3489316285E+01 (Ha) +Band structure energy : 3.4883123986E-01 (Ha) +Exchange correlation energy : -1.2574230693E+01 (Ha) Self and correction energy : -5.7507910120E+01 (Ha) --Entropy*kb*T : -3.0615254219E-09 (Ha) -Fermi level : 2.1706889126E-01 (Ha) -RMS force : 2.0846539002E-05 (Ha/Bohr) -Maximum force : 1.6677231202E-04 (Ha/Bohr) -Time for force calculation : 0.115 (sec) -Pressure : 2.0816743512E+01 (GPa) -Maximum stress : 2.0817154204E+01 (GPa) -Time for stress calculation : 0.175 (sec) -Relax step time : 11.928 (sec) +-Entropy*kb*T : -3.0614263554E-09 (Ha) +Fermi level : 2.1706905365E-01 (Ha) +RMS force : 2.0994556824E-05 (Ha/Bohr) +Maximum force : 1.6795645459E-04 (Ha/Bohr) +Time for force calculation : 0.090 (sec) +Pressure : 2.0816716526E+01 (GPa) +Maximum stress : 2.0817100852E+01 (GPa) +Time for stress calculation : 0.146 (sec) +Relax step time : 9.504 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -1174,141 +1171,141 @@ Mesh spacing : 0.104592 (Bohr) Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1881040030E+00 7.525E-02 0.905 -2 -4.1902524626E+00 5.274E-02 0.917 -3 -4.1915132239E+00 1.602E-02 0.868 -4 -4.1916305159E+00 5.445E-03 0.854 -5 -4.1916360348E+00 2.106E-03 0.825 -6 -4.1916370184E+00 1.530E-03 0.827 -7 -4.1916381409E+00 3.164E-04 0.791 -8 -4.1916381849E+00 1.573E-04 0.768 -9 -4.1916381890E+00 6.374E-05 0.803 -10 -4.1916381906E+00 2.428E-05 0.737 -11 -4.1916381925E+00 9.510E-06 0.728 -12 -4.1916381874E+00 3.071E-06 0.710 -13 -4.1916381939E+00 2.248E-06 0.688 -14 -4.1916381916E+00 6.876E-07 0.693 +1 -4.1881039422E+00 6.507E-02 0.767 +2 -4.1902524130E+00 4.493E-02 0.727 +3 -4.1915132133E+00 1.364E-02 0.713 +4 -4.1916304991E+00 4.645E-03 0.693 +5 -4.1916360184E+00 1.791E-03 0.673 +6 -4.1916370021E+00 1.300E-03 0.704 +7 -4.1916381244E+00 2.703E-04 0.658 +8 -4.1916381685E+00 1.337E-04 0.663 +9 -4.1916381726E+00 5.428E-05 0.656 +10 -4.1916381742E+00 2.064E-05 0.629 +11 -4.1916381761E+00 8.120E-06 0.591 +12 -4.1916381710E+00 2.634E-06 0.568 +13 -4.1916381774E+00 1.912E-06 0.558 +14 -4.1916381752E+00 5.835E-07 0.554 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1916381916E+00 (Ha/atom) -Total free energy : -3.3533105533E+01 (Ha) -Band structure energy : -1.5661324780E+00 (Ha) -Exchange correlation energy : -1.1944828269E+01 (Ha) +Free energy per atom : -4.1916381752E+00 (Ha/atom) +Total free energy : -3.3533105402E+01 (Ha) +Band structure energy : -1.5661336017E+00 (Ha) +Exchange correlation energy : -1.1944828037E+01 (Ha) Self and correction energy : -5.7508001749E+01 (Ha) --Entropy*kb*T : -1.3487476955E-08 (Ha) -Fermi level : 1.3708302807E-01 (Ha) -RMS force : 1.6143563240E-03 (Ha/Bohr) -Maximum force : 1.2914850592E-02 (Ha/Bohr) -Time for force calculation : 0.078 (sec) -Pressure : -6.1291145221E+00 (GPa) -Maximum stress : 6.1292094708E+00 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 11.670 (sec) +-Entropy*kb*T : -1.3488150437E-08 (Ha) +Fermi level : 1.3708309867E-01 (Ha) +RMS force : 1.6144300507E-03 (Ha/Bohr) +Maximum force : 1.2915440406E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : -6.1291182756E+00 (GPa) +Maximum stress : 6.1292133375E+00 (GPa) +Time for stress calculation : 0.119 (sec) +Relax step time : 9.629 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1916446066E+00 1.713E-03 0.860 -2 -4.1916457810E+00 8.776E-04 0.830 -3 -4.1916461528E+00 1.849E-04 0.791 -4 -4.1916461704E+00 4.885E-05 0.743 -5 -4.1916461730E+00 1.372E-05 0.730 -6 -4.1916461693E+00 9.566E-06 0.725 -7 -4.1916461710E+00 1.991E-06 0.687 -8 -4.1916461647E+00 5.346E-07 0.672 +1 -4.1916445906E+00 1.456E-03 0.698 +2 -4.1916457649E+00 7.460E-04 0.667 +3 -4.1916461368E+00 1.573E-04 0.647 +4 -4.1916461544E+00 4.153E-05 0.620 +5 -4.1916461570E+00 1.167E-05 0.595 +6 -4.1916461533E+00 8.134E-06 0.589 +7 -4.1916461550E+00 1.693E-06 0.566 +8 -4.1916461486E+00 4.551E-07 0.550 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1916461647E+00 (Ha/atom) -Total free energy : -3.3533169318E+01 (Ha) -Band structure energy : -1.5655779899E+00 (Ha) -Exchange correlation energy : -1.1944943063E+01 (Ha) +Free energy per atom : -4.1916461486E+00 (Ha/atom) +Total free energy : -3.3533169189E+01 (Ha) +Band structure energy : -1.5655791186E+00 (Ha) +Exchange correlation energy : -1.1944942828E+01 (Ha) Self and correction energy : -5.7508001735E+01 (Ha) --Entropy*kb*T : -1.3162810482E-08 (Ha) -Fermi level : 1.3704812072E-01 (Ha) -RMS force : 1.5779592569E-03 (Ha/Bohr) -Maximum force : 1.2623674055E-02 (Ha/Bohr) -Time for force calculation : 0.077 (sec) -Pressure : -6.1272260230E+00 (GPa) -Maximum stress : 6.1273226766E+00 (GPa) -Time for stress calculation : 0.141 (sec) -Relax step time : 6.547 (sec) +-Entropy*kb*T : -1.3163458073E-08 (Ha) +Fermi level : 1.3704819189E-01 (Ha) +RMS force : 1.5780329937E-03 (Ha/Bohr) +Maximum force : 1.2624263950E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : -6.1272298819E+00 (GPa) +Maximum stress : 6.1273267953E+00 (GPa) +Time for stress calculation : 0.119 (sec) +Relax step time : 5.357 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1910353816E+00 3.714E-02 0.894 -2 -4.1915742327E+00 1.989E-02 0.847 -3 -4.1917618130E+00 4.392E-03 0.834 -4 -4.1917733795E+00 9.769E-04 0.842 -5 -4.1917738962E+00 3.000E-04 0.788 -6 -4.1917739351E+00 2.078E-04 0.802 -7 -4.1917739555E+00 4.324E-05 0.764 -8 -4.1917739548E+00 1.085E-05 0.719 -9 -4.1917739540E+00 5.593E-06 0.711 -10 -4.1917739589E+00 3.318E-06 0.682 -11 -4.1917739563E+00 1.408E-06 0.681 -12 -4.1917739641E+00 7.828E-07 0.673 +1 -4.1910353082E+00 3.160E-02 0.780 +2 -4.1915742105E+00 1.690E-02 0.724 +3 -4.1917618080E+00 3.736E-03 0.698 +4 -4.1917733755E+00 8.305E-04 0.667 +5 -4.1917738922E+00 2.551E-04 0.653 +6 -4.1917739311E+00 1.767E-04 0.645 +7 -4.1917739515E+00 3.675E-05 0.617 +8 -4.1917739509E+00 9.248E-06 0.587 +9 -4.1917739501E+00 4.765E-06 0.568 +10 -4.1917739549E+00 2.836E-06 0.559 +11 -4.1917739524E+00 1.199E-06 0.556 +12 -4.1917739601E+00 6.704E-07 0.544 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1917739641E+00 (Ha/atom) -Total free energy : -3.3534191713E+01 (Ha) -Band structure energy : -1.5536065924E+00 (Ha) -Exchange correlation energy : -1.1947701478E+01 (Ha) +Free energy per atom : -4.1917739601E+00 (Ha/atom) +Total free energy : -3.3534191681E+01 (Ha) +Band structure energy : -1.5536071460E+00 (Ha) +Exchange correlation energy : -1.1947701338E+01 (Ha) Self and correction energy : -5.7508001031E+01 (Ha) --Entropy*kb*T : -8.4002053809E-09 (Ha) -Fermi level : 1.3623921984E-01 (Ha) -RMS force : 7.7614530281E-04 (Ha/Bohr) -Maximum force : 6.2091624225E-03 (Ha/Bohr) -Time for force calculation : 0.077 (sec) -Pressure : -6.0737928616E+00 (GPa) -Maximum stress : 6.0738820361E+00 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 9.784 (sec) +-Entropy*kb*T : -8.4003568415E-09 (Ha) +Fermi level : 1.3623926018E-01 (Ha) +RMS force : 7.7618349540E-04 (Ha/Bohr) +Maximum force : 6.2094679632E-03 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : -6.0737958970E+00 (GPa) +Maximum stress : 6.0738851008E+00 (GPa) +Time for stress calculation : 0.119 (sec) +Relax step time : 8.068 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1917727834E+00 8.060E-02 0.869 -2 -4.1918082905E+00 3.789E-02 0.843 -3 -4.1918078323E+00 3.274E-03 0.831 -4 -4.1918132325E+00 8.952E-04 0.852 -5 -4.1918136138E+00 4.180E-04 0.784 -6 -4.1918136720E+00 1.656E-04 0.768 -7 -4.1918136807E+00 7.102E-05 0.788 -8 -4.1918136866E+00 2.596E-05 0.737 -9 -4.1918136911E+00 9.285E-06 0.720 -10 -4.1918136882E+00 4.069E-06 0.691 -11 -4.1918136856E+00 4.013E-06 0.697 -12 -4.1918136898E+00 1.393E-06 0.677 -13 -4.1918136947E+00 9.268E-07 0.672 +1 -4.1917726730E+00 6.874E-02 0.704 +2 -4.1918082733E+00 3.231E-02 0.710 +3 -4.1918078475E+00 2.779E-03 0.682 +4 -4.1918132311E+00 7.629E-04 0.691 +5 -4.1918136136E+00 3.562E-04 0.663 +6 -4.1918136720E+00 1.408E-04 0.648 +7 -4.1918136806E+00 6.019E-05 0.618 +8 -4.1918136867E+00 2.212E-05 0.601 +9 -4.1918136911E+00 7.907E-06 0.586 +10 -4.1918136882E+00 3.423E-06 0.572 +11 -4.1918136854E+00 3.449E-06 0.566 +12 -4.1918136900E+00 1.201E-06 0.596 +13 -4.1918136945E+00 8.037E-07 0.544 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1918136947E+00 (Ha/atom) -Total free energy : -3.3534509557E+01 (Ha) -Band structure energy : -1.5421771815E+00 (Ha) -Exchange correlation energy : -1.1950827711E+01 (Ha) +Free energy per atom : -4.1918136945E+00 (Ha/atom) +Total free energy : -3.3534509556E+01 (Ha) +Band structure energy : -1.5421771644E+00 (Ha) +Exchange correlation energy : -1.1950827737E+01 (Ha) Self and correction energy : -5.7508000467E+01 (Ha) --Entropy*kb*T : -6.0905363442E-09 (Ha) -Fermi level : 1.3540370950E-01 (Ha) -RMS force : 2.2210178233E-05 (Ha/Bohr) -Maximum force : 1.7768142587E-04 (Ha/Bohr) -Time for force calculation : 0.077 (sec) -Pressure : -5.9999790158E+00 (GPa) -Maximum stress : 6.0000220932E+00 (GPa) -Time for stress calculation : 0.142 (sec) -Relax step time : 10.465 (sec) +-Entropy*kb*T : -6.0905343150E-09 (Ha) +Fermi level : 1.3540370804E-01 (Ha) +RMS force : 2.2215984508E-05 (Ha/Bohr) +Maximum force : 1.7772787607E-04 (Ha/Bohr) +Time for force calculation : 0.073 (sec) +Pressure : -5.9999785298E+00 (GPa) +Maximum stress : 6.0000187652E+00 (GPa) +Time for stress calculation : 0.120 (sec) +Relax step time : 8.646 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.5651105952154 10.5651105952154 10.5651105952154 +CELL: 10.5651103952048 10.5651103952048 10.5651103952048 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1318,136 +1315,136 @@ Mesh spacing : 0.102574 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1890521484E+00 8.999E-02 0.965 -2 -4.1908728888E+00 6.758E-02 0.882 -3 -4.1930782229E+00 1.486E-02 0.903 -4 -4.1931765483E+00 5.261E-03 0.844 -5 -4.1931811770E+00 1.957E-03 0.812 -6 -4.1931821553E+00 9.740E-04 0.829 -7 -4.1931824929E+00 4.830E-04 0.800 -8 -4.1931826003E+00 1.265E-04 0.787 -9 -4.1931826019E+00 7.260E-05 0.750 -10 -4.1931826094E+00 3.062E-05 0.738 -11 -4.1931826106E+00 1.147E-05 0.725 -12 -4.1931826049E+00 4.287E-06 0.696 -13 -4.1931826097E+00 1.294E-06 0.690 -14 -4.1931826105E+00 1.404E-06 0.682 -15 -4.1931826039E+00 5.627E-07 0.663 +1 -4.1890521481E+00 7.765E-02 0.782 +2 -4.1908728891E+00 5.746E-02 0.735 +3 -4.1930782236E+00 1.258E-02 0.737 +4 -4.1931765490E+00 4.470E-03 0.710 +5 -4.1931811777E+00 1.659E-03 0.710 +6 -4.1931821560E+00 8.257E-04 0.717 +7 -4.1931824936E+00 4.094E-04 0.657 +8 -4.1931826010E+00 1.071E-04 0.674 +9 -4.1931826026E+00 6.151E-05 0.629 +10 -4.1931826101E+00 2.594E-05 0.612 +11 -4.1931826113E+00 9.723E-06 0.600 +12 -4.1931826056E+00 3.635E-06 0.574 +13 -4.1931826104E+00 1.107E-06 0.568 +14 -4.1931826113E+00 1.189E-06 0.558 +15 -4.1931826047E+00 4.781E-07 0.567 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931826039E+00 (Ha/atom) -Total free energy : -3.3545460832E+01 (Ha) -Band structure energy : -1.1943358222E+00 (Ha) -Exchange correlation energy : -1.2065340668E+01 (Ha) +Free energy per atom : -4.1931826047E+00 (Ha/atom) +Total free energy : -3.3545460838E+01 (Ha) +Band structure energy : -1.1943354326E+00 (Ha) +Exchange correlation energy : -1.2065340794E+01 (Ha) Self and correction energy : -5.7507993735E+01 (Ha) --Entropy*kb*T : -4.8107969126E-09 (Ha) -Fermi level : 1.5032705944E-01 (Ha) -RMS force : 3.2513547320E-04 (Ha/Bohr) -Maximum force : 2.6010837856E-03 (Ha/Bohr) -Time for force calculation : 0.081 (sec) -Pressure : -2.8908615168E+00 (GPa) -Maximum stress : 2.8909146224E+00 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 12.335 (sec) +-Entropy*kb*T : -4.8108016131E-09 (Ha) +Fermi level : 1.5032724142E-01 (Ha) +RMS force : 3.2513906418E-04 (Ha/Bohr) +Maximum force : 2.6011125134E-03 (Ha/Bohr) +Time for force calculation : 0.077 (sec) +Pressure : -2.8908575803E+00 (GPa) +Maximum stress : 2.8909104709E+00 (GPa) +Time for stress calculation : 0.123 (sec) +Relax step time : 10.315 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931824678E+00 1.756E-03 0.869 -2 -4.1931836302E+00 9.785E-04 0.807 -3 -4.1931840882E+00 2.020E-04 0.794 -4 -4.1931841160E+00 4.747E-05 0.769 -5 -4.1931841163E+00 1.293E-05 0.768 -6 -4.1931841191E+00 8.743E-06 0.715 -7 -4.1931841178E+00 1.996E-06 0.699 -8 -4.1931841200E+00 5.496E-07 0.690 +1 -4.1931824685E+00 1.487E-03 0.731 +2 -4.1931836309E+00 8.288E-04 0.678 +3 -4.1931840889E+00 1.712E-04 0.655 +4 -4.1931841167E+00 4.021E-05 0.639 +5 -4.1931841171E+00 1.096E-05 0.611 +6 -4.1931841198E+00 7.408E-06 0.607 +7 -4.1931841185E+00 1.691E-06 0.591 +8 -4.1931841208E+00 4.658E-07 0.587 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931841200E+00 (Ha/atom) -Total free energy : -3.3545472960E+01 (Ha) -Band structure energy : -1.1949258478E+00 (Ha) -Exchange correlation energy : -1.2065171356E+01 (Ha) +Free energy per atom : -4.1931841208E+00 (Ha/atom) +Total free energy : -3.3545472966E+01 (Ha) +Band structure energy : -1.1949254580E+00 (Ha) +Exchange correlation energy : -1.2065171482E+01 (Ha) Self and correction energy : -5.7507993813E+01 (Ha) --Entropy*kb*T : -4.8546175268E-09 (Ha) -Fermi level : 1.5036897436E-01 (Ha) -RMS force : 2.8216265908E-04 (Ha/Bohr) -Maximum force : 2.2573012726E-03 (Ha/Bohr) -Time for force calculation : 0.079 (sec) -Pressure : -2.8968291447E+00 (GPa) -Maximum stress : 2.8968691785E+00 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 6.612 (sec) +-Entropy*kb*T : -4.8546222700E-09 (Ha) +Fermi level : 1.5036915470E-01 (Ha) +RMS force : 2.8216619213E-04 (Ha/Bohr) +Maximum force : 2.2573295370E-03 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : -2.8968252167E+00 (GPa) +Maximum stress : 2.8968650320E+00 (GPa) +Time for stress calculation : 0.124 (sec) +Relax step time : 5.532 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931697977E+00 5.765E-03 0.895 -2 -4.1931823850E+00 3.193E-03 0.845 -3 -4.1931873122E+00 6.568E-04 0.810 -4 -4.1931875734E+00 1.577E-04 0.790 -5 -4.1931875842E+00 4.240E-05 0.830 -6 -4.1931875859E+00 2.893E-05 0.777 -7 -4.1931875880E+00 6.606E-06 0.726 -8 -4.1931875800E+00 1.778E-06 0.714 -9 -4.1931875896E+00 8.447E-07 0.673 +1 -4.1931697981E+00 4.882E-03 0.730 +2 -4.1931823856E+00 2.705E-03 0.694 +3 -4.1931873130E+00 5.566E-04 0.675 +4 -4.1931875742E+00 1.336E-04 0.699 +5 -4.1931875850E+00 3.595E-05 0.627 +6 -4.1931875867E+00 2.452E-05 0.618 +7 -4.1931875888E+00 5.597E-06 0.608 +8 -4.1931875808E+00 1.507E-06 0.575 +9 -4.1931875904E+00 7.162E-07 0.560 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931875896E+00 (Ha/atom) -Total free energy : -3.3545500716E+01 (Ha) -Band structure energy : -1.1968681914E+00 (Ha) -Exchange correlation energy : -1.2064621729E+01 (Ha) +Free energy per atom : -4.1931875904E+00 (Ha/atom) +Total free energy : -3.3545500723E+01 (Ha) +Band structure energy : -1.1968678233E+00 (Ha) +Exchange correlation energy : -1.2064621849E+01 (Ha) Self and correction energy : -5.7507994057E+01 (Ha) --Entropy*kb*T : -5.0055790809E-09 (Ha) -Fermi level : 1.5050694589E-01 (Ha) -RMS force : 1.4158558337E-04 (Ha/Bohr) -Maximum force : 1.1326846670E-03 (Ha/Bohr) -Time for force calculation : 0.080 (sec) -Pressure : -2.9161177592E+00 (GPa) -Maximum stress : 2.9161265716E+00 (GPa) -Time for stress calculation : 0.147 (sec) -Relax step time : 7.584 (sec) +-Entropy*kb*T : -5.0055852054E-09 (Ha) +Fermi level : 1.5050712224E-01 (Ha) +RMS force : 1.4158751020E-04 (Ha/Bohr) +Maximum force : 1.1327000816E-03 (Ha/Bohr) +Time for force calculation : 0.076 (sec) +Pressure : -2.9161140604E+00 (GPa) +Maximum stress : 2.9161229275E+00 (GPa) +Time for stress calculation : 0.124 (sec) +Relax step time : 6.239 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931878496E+00 1.639E-02 0.837 -2 -4.1931886474E+00 7.793E-03 0.797 -3 -4.1931886159E+00 5.318E-04 0.799 -4 -4.1931887487E+00 1.544E-04 0.790 -5 -4.1931887574E+00 9.023E-05 0.778 -6 -4.1931887612E+00 2.871E-05 0.772 -7 -4.1931887636E+00 1.120E-05 0.740 -8 -4.1931887643E+00 4.022E-06 0.715 -9 -4.1931887637E+00 1.508E-06 0.706 -10 -4.1931887673E+00 7.396E-07 0.767 +1 -4.1931878504E+00 1.389E-02 0.736 +2 -4.1931886482E+00 6.605E-03 0.647 +3 -4.1931886167E+00 4.505E-04 0.694 +4 -4.1931887495E+00 1.308E-04 0.671 +5 -4.1931887582E+00 7.648E-05 0.658 +6 -4.1931887620E+00 2.433E-05 0.616 +7 -4.1931887644E+00 9.492E-06 0.612 +8 -4.1931887651E+00 3.408E-06 0.586 +9 -4.1931887645E+00 1.278E-06 0.588 +10 -4.1931887681E+00 6.278E-07 0.546 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931887673E+00 (Ha/atom) -Total free energy : -3.3545510138E+01 (Ha) -Band structure energy : -1.1988294013E+00 (Ha) -Exchange correlation energy : -1.2064078983E+01 (Ha) +Free energy per atom : -4.1931887681E+00 (Ha/atom) +Total free energy : -3.3545510145E+01 (Ha) +Band structure energy : -1.1988290596E+00 (Ha) +Exchange correlation energy : -1.2064079096E+01 (Ha) Self and correction energy : -5.7507994284E+01 (Ha) --Entropy*kb*T : -5.1697569819E-09 (Ha) -Fermi level : 1.5064653319E-01 (Ha) -RMS force : 1.8987098949E-07 (Ha/Bohr) -Maximum force : 1.5189679160E-06 (Ha/Bohr) +-Entropy*kb*T : -5.1697651013E-09 (Ha) +Fermi level : 1.5064670615E-01 (Ha) +RMS force : 1.9034377667E-07 (Ha/Bohr) +Maximum force : 1.5227502134E-06 (Ha/Bohr) Time for force calculation : 0.080 (sec) -Pressure : -2.9349516460E+00 (GPa) -Maximum stress : 2.9349701384E+00 (GPa) -Time for stress calculation : 0.148 (sec) -Relax step time : 8.214 (sec) +Pressure : -2.9349482118E+00 (GPa) +Maximum stress : 2.9349668214E+00 (GPa) +Time for stress calculation : 0.126 (sec) +Relax step time : 6.806 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.3841031108281 10.3841031108281 10.3841031108281 +CELL: 10.3841031255698 10.3841031255698 10.3841031255698 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1457,134 +1454,133 @@ Mesh spacing : 0.100817 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1886804451E+00 9.698E-02 0.964 -2 -4.1907833979E+00 7.303E-02 0.884 -3 -4.1933865706E+00 1.522E-02 0.897 -4 -4.1934928578E+00 5.420E-03 0.867 -5 -4.1934985539E+00 2.217E-03 0.830 -6 -4.1934998999E+00 8.248E-04 0.825 -7 -4.1935000923E+00 4.744E-04 0.792 -8 -4.1935001976E+00 1.126E-04 0.798 -9 -4.1935001968E+00 6.434E-05 0.776 -10 -4.1935002037E+00 3.219E-05 0.770 -11 -4.1935002055E+00 1.165E-05 0.746 -12 -4.1935001989E+00 4.511E-06 0.723 -13 -4.1935002052E+00 9.027E-07 0.730 +1 -4.1886804453E+00 8.319E-02 0.812 +2 -4.1907833981E+00 6.192E-02 0.747 +3 -4.1933865706E+00 1.285E-02 0.736 +4 -4.1934928579E+00 4.585E-03 0.719 +5 -4.1934985539E+00 1.875E-03 0.696 +6 -4.1934999000E+00 6.970E-04 0.683 +7 -4.1935000923E+00 4.009E-04 0.672 +8 -4.1935001977E+00 9.510E-05 0.692 +9 -4.1935001968E+00 5.436E-05 0.633 +10 -4.1935002037E+00 2.718E-05 0.633 +11 -4.1935002055E+00 9.840E-06 0.620 +12 -4.1935001989E+00 3.809E-06 0.581 +13 -4.1935002052E+00 7.657E-07 0.574 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935002052E+00 (Ha/atom) -Total free energy : -3.3548001641E+01 (Ha) -Band structure energy : -8.7665433808E-01 (Ha) -Exchange correlation energy : -1.2170157199E+01 (Ha) +Total free energy : -3.3548001642E+01 (Ha) +Band structure energy : -8.7665435762E-01 (Ha) +Exchange correlation energy : -1.2170157187E+01 (Ha) Self and correction energy : -5.7507982139E+01 (Ha) --Entropy*kb*T : -4.2172260921E-09 (Ha) -Fermi level : 1.6433808735E-01 (Ha) -RMS force : 3.3538647257E-04 (Ha/Bohr) -Maximum force : 2.6830917806E-03 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 6.4604938100E-01 (GPa) -Maximum stress : 2.1303851748E+00 (GPa) -Time for stress calculation : 0.152 (sec) -Relax step time : 11.185 (sec) +-Entropy*kb*T : -4.2171528541E-09 (Ha) +Fermi level : 1.6433636222E-01 (Ha) +RMS force : 3.3538569356E-04 (Ha/Bohr) +Maximum force : 2.6830855485E-03 (Ha/Bohr) +Time for force calculation : 0.081 (sec) +Pressure : 6.4604683236E-01 (GPa) +Maximum stress : 2.1303855008E+00 (GPa) +Time for stress calculation : 0.128 (sec) +Relax step time : 9.297 (sec) =================================================================== Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935000192E+00 1.799E-03 0.888 -2 -4.1935012362E+00 1.012E-03 0.818 -3 -4.1935017306E+00 1.769E-04 0.811 -4 -4.1935017533E+00 5.629E-05 0.770 -5 -4.1935017544E+00 1.250E-05 0.784 -6 -4.1935017557E+00 7.988E-06 0.724 -7 -4.1935017565E+00 2.096E-06 0.702 -8 -4.1935017548E+00 6.395E-07 0.686 +1 -4.1935000192E+00 1.519E-03 0.724 +2 -4.1935012363E+00 8.543E-04 0.706 +3 -4.1935017306E+00 1.495E-04 0.681 +4 -4.1935017533E+00 4.753E-05 0.647 +5 -4.1935017544E+00 1.057E-05 0.623 +6 -4.1935017557E+00 6.747E-06 0.593 +7 -4.1935017565E+00 1.771E-06 0.584 +8 -4.1935017548E+00 5.402E-07 0.575 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935017548E+00 (Ha/atom) Total free energy : -3.3548014039E+01 (Ha) -Band structure energy : -8.7728307453E-01 (Ha) -Exchange correlation energy : -1.2169991095E+01 (Ha) +Band structure energy : -8.7728310564E-01 (Ha) +Exchange correlation energy : -1.2169991085E+01 (Ha) Self and correction energy : -5.7507982242E+01 (Ha) --Entropy*kb*T : -4.2423112699E-09 (Ha) -Fermi level : 1.6438208426E-01 (Ha) -RMS force : 2.8813791959E-04 (Ha/Bohr) -Maximum force : 2.3051033567E-03 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 6.3851643791E-01 (GPa) -Maximum stress : 2.1327235752E+00 (GPa) -Time for stress calculation : 0.152 (sec) -Relax step time : 6.698 (sec) +-Entropy*kb*T : -4.2422367519E-09 (Ha) +Fermi level : 1.6438037001E-01 (Ha) +RMS force : 2.8813757845E-04 (Ha/Bohr) +Maximum force : 2.3051006276E-03 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 6.3851408511E-01 (GPa) +Maximum stress : 2.1327236419E+00 (GPa) +Time for stress calculation : 0.128 (sec) +Relax step time : 5.572 (sec) =================================================================== Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1934888921E+00 5.484E-03 0.900 -2 -4.1935002585E+00 3.068E-03 0.841 -3 -4.1935048498E+00 5.311E-04 0.890 -4 -4.1935050248E+00 1.737E-04 0.815 -5 -4.1935050387E+00 3.804E-05 0.784 -6 -4.1935050399E+00 2.445E-05 0.754 -7 -4.1935050409E+00 6.458E-06 0.745 -8 -4.1935050315E+00 1.945E-06 0.707 -9 -4.1935050436E+00 9.725E-07 0.692 +1 -4.1934888918E+00 4.631E-03 0.793 +2 -4.1935002585E+00 2.591E-03 0.691 +3 -4.1935048499E+00 4.488E-04 0.705 +4 -4.1935050248E+00 1.467E-04 0.670 +5 -4.1935050387E+00 3.215E-05 0.640 +6 -4.1935050399E+00 2.065E-05 0.622 +7 -4.1935050410E+00 5.456E-06 0.608 +8 -4.1935050315E+00 1.643E-06 0.578 +9 -4.1935050436E+00 8.214E-07 0.565 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935050436E+00 (Ha/atom) Total free energy : -3.3548040349E+01 (Ha) -Band structure energy : -8.7921120339E-01 (Ha) -Exchange correlation energy : -1.2169491336E+01 (Ha) +Band structure energy : -8.7921125003E-01 (Ha) +Exchange correlation energy : -1.2169491322E+01 (Ha) Self and correction energy : -5.7507982553E+01 (Ha) --Entropy*kb*T : -4.3222165001E-09 (Ha) -Fermi level : 1.6451645120E-01 (Ha) -RMS force : 1.4440400273E-04 (Ha/Bohr) -Maximum force : 1.1552320218E-03 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : 6.1591402350E-01 (GPa) -Maximum stress : 2.1395685331E+00 (GPa) -Time for stress calculation : 0.152 (sec) -Relax step time : 7.661 (sec) +-Entropy*kb*T : -4.3221431644E-09 (Ha) +Fermi level : 1.6451477154E-01 (Ha) +RMS force : 1.4440251096E-04 (Ha/Bohr) +Maximum force : 1.1552200876E-03 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 6.1591149037E-01 (GPa) +Maximum stress : 2.1395685823E+00 (GPa) +Time for stress calculation : 0.129 (sec) +Relax step time : 6.334 (sec) =================================================================== Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935053143E+00 1.461E-02 0.836 -2 -4.1935060379E+00 6.921E-03 0.801 -3 -4.1935060158E+00 4.857E-04 0.817 -4 -4.1935061299E+00 1.340E-04 0.807 -5 -4.1935061367E+00 7.428E-05 0.795 -6 -4.1935061400E+00 2.378E-05 0.806 -7 -4.1935061434E+00 9.162E-06 0.770 -8 -4.1935061416E+00 3.200E-06 0.719 -9 -4.1935061428E+00 1.142E-06 0.691 -10 -4.1935061442E+00 6.224E-07 0.676 -Total number of SCF: 10 +1 -4.1935053143E+00 1.234E-02 0.694 +2 -4.1935060379E+00 5.845E-03 0.658 +3 -4.1935060158E+00 4.102E-04 0.671 +4 -4.1935061299E+00 1.132E-04 0.728 +5 -4.1935061367E+00 6.273E-05 0.635 +6 -4.1935061400E+00 2.009E-05 0.623 +7 -4.1935061434E+00 7.739E-06 0.648 +8 -4.1935061416E+00 2.703E-06 0.593 +9 -4.1935061428E+00 9.649E-07 0.588 +Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935061442E+00 (Ha/atom) -Total free energy : -3.3548049153E+01 (Ha) -Band structure energy : -8.8115198893E-01 (Ha) -Exchange correlation energy : -1.2168999519E+01 (Ha) +Free energy per atom : -4.1935061428E+00 (Ha/atom) +Total free energy : -3.3548049142E+01 (Ha) +Band structure energy : -8.8115064359E-01 (Ha) +Exchange correlation energy : -1.2168999441E+01 (Ha) Self and correction energy : -5.7507982871E+01 (Ha) --Entropy*kb*T : -4.4094172776E-09 (Ha) -Fermi level : 1.6465220038E-01 (Ha) -RMS force : 7.5477134031E-08 (Ha/Bohr) -Maximum force : 6.0381707224E-07 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 5.9382508378E-01 (GPa) -Maximum stress : 2.1458692236E+00 (GPa) -Time for stress calculation : 0.153 (sec) -Relax step time : 8.277 (sec) +-Entropy*kb*T : -4.4093976167E-09 (Ha) +Fermi level : 1.6465059998E-01 (Ha) +RMS force : 3.7321996078E-08 (Ha/Bohr) +Maximum force : 2.9857596862E-07 (Ha/Bohr) +Time for force calculation : 0.079 (sec) +Pressure : 5.9381220784E-01 (GPa) +Maximum stress : 2.1458354733E+00 (GPa) +Time for stress calculation : 0.128 (sec) +Relax step time : 6.287 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4150051686391 10.4150051686391 10.4150051686391 +CELL: 10.4150046205327 10.4150046205327 10.4150046205327 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1594,41 +1590,41 @@ Mesh spacing : 0.101117 (Bohr) Self Consistent Field (SCF#41) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1889376573E+00 9.459E-02 0.944 -2 -4.1910036378E+00 7.054E-02 0.898 -3 -4.1934038745E+00 1.529E-02 0.878 -4 -4.1935100287E+00 5.419E-03 0.868 -5 -4.1935153153E+00 2.207E-03 0.844 -6 -4.1935166518E+00 8.798E-04 0.811 -7 -4.1935168951E+00 4.727E-04 0.800 -8 -4.1935169994E+00 1.132E-04 0.803 -9 -4.1935169983E+00 7.253E-05 0.800 -10 -4.1935170042E+00 3.092E-05 0.753 -11 -4.1935170066E+00 1.181E-05 0.741 -12 -4.1935170020E+00 3.682E-06 0.701 -13 -4.1935170056E+00 8.911E-07 0.700 +1 -4.1889376451E+00 8.121E-02 0.788 +2 -4.1910036344E+00 5.985E-02 0.750 +3 -4.1934038770E+00 1.292E-02 0.740 +4 -4.1935100288E+00 4.587E-03 0.726 +5 -4.1935153153E+00 1.866E-03 0.709 +6 -4.1935166519E+00 7.438E-04 0.678 +7 -4.1935168951E+00 3.998E-04 0.668 +8 -4.1935169995E+00 9.569E-05 0.671 +9 -4.1935169984E+00 6.131E-05 0.640 +10 -4.1935170043E+00 2.612E-05 0.669 +11 -4.1935170067E+00 9.985E-06 0.619 +12 -4.1935170020E+00 3.112E-06 0.620 +13 -4.1935170057E+00 7.595E-07 0.567 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935170056E+00 (Ha/atom) +Free energy per atom : -4.1935170057E+00 (Ha/atom) Total free energy : -3.3548136045E+01 (Ha) -Band structure energy : -9.3748577654E-01 (Ha) -Exchange correlation energy : -1.2150453564E+01 (Ha) +Band structure energy : -9.3748477397E-01 (Ha) +Exchange correlation energy : -1.2150453889E+01 (Ha) Self and correction energy : -5.7507985396E+01 (Ha) --Entropy*kb*T : -4.5876671148E-09 (Ha) -Fermi level : 1.6226559244E-01 (Ha) -RMS force : 5.9045240073E-05 (Ha/Bohr) -Maximum force : 4.7236192058E-04 (Ha/Bohr) -Time for force calculation : 0.082 (sec) -Pressure : -8.0361096944E-02 (GPa) -Maximum stress : 2.1423076428E+00 (GPa) -Time for stress calculation : 0.153 (sec) -Relax step time : 11.114 (sec) +-Entropy*kb*T : -4.5876166333E-09 (Ha) +Fermi level : 1.6226468742E-01 (Ha) +RMS force : 5.9044383512E-05 (Ha/Bohr) +Maximum force : 4.7235506810E-04 (Ha/Bohr) +Time for force calculation : 0.080 (sec) +Pressure : -8.0349529916E-02 (GPa) +Maximum stress : 2.1423079097E+00 (GPa) +Time for stress calculation : 0.127 (sec) +Relax step time : 9.338 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4113313526985 10.4113313526985 10.4113313526985 +CELL: 10.411331267085 10.411331267085 10.411331267085 CHEB_DEGREE: 50 *************************************************************************** Reinitialization @@ -1638,41 +1634,41 @@ Mesh spacing : 0.101081 (Bohr) Self Consistent Field (SCF#42) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1889125481E+00 9.488E-02 0.947 -2 -4.1909764751E+00 7.088E-02 0.883 -3 -4.1934038574E+00 1.530E-02 0.885 -4 -4.1935101552E+00 5.429E-03 0.884 -5 -4.1935155336E+00 2.205E-03 0.845 -6 -4.1935168649E+00 8.674E-04 0.823 -7 -4.1935170967E+00 4.734E-04 0.811 -8 -4.1935172015E+00 1.130E-04 0.798 -9 -4.1935172003E+00 7.106E-05 0.761 -10 -4.1935172065E+00 3.123E-05 0.750 -11 -4.1935172088E+00 1.171E-05 0.757 -12 -4.1935172040E+00 3.817E-06 0.714 -13 -4.1935172078E+00 8.851E-07 0.702 +1 -4.1889125482E+00 8.145E-02 0.795 +2 -4.1909764759E+00 6.013E-02 0.747 +3 -4.1934038575E+00 1.292E-02 0.734 +4 -4.1935101552E+00 4.595E-03 0.710 +5 -4.1935155336E+00 1.864E-03 0.685 +6 -4.1935168650E+00 7.333E-04 0.673 +7 -4.1935170967E+00 4.004E-04 0.673 +8 -4.1935172015E+00 9.545E-05 0.655 +9 -4.1935172003E+00 6.006E-05 0.634 +10 -4.1935172065E+00 2.638E-05 0.627 +11 -4.1935172088E+00 9.905E-06 0.619 +12 -4.1935172040E+00 3.226E-06 0.581 +13 -4.1935172078E+00 7.543E-07 0.628 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1935172078E+00 (Ha/atom) Total free energy : -3.3548137662E+01 (Ha) -Band structure energy : -9.3081889315E-01 (Ha) -Exchange correlation energy : -1.2152648866E+01 (Ha) +Band structure energy : -9.3081873064E-01 (Ha) +Exchange correlation energy : -1.2152648916E+01 (Ha) Self and correction energy : -5.7507985112E+01 (Ha) --Entropy*kb*T : -4.5659945686E-09 (Ha) -Fermi level : 1.6254745662E-01 (Ha) -RMS force : 5.2158409122E-05 (Ha/Bohr) -Maximum force : 4.1726727298E-04 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : -1.6798129121E-03 (GPa) -Maximum stress : 2.1427783095E+00 (GPa) -Time for stress calculation : 0.151 (sec) -Relax step time : 11.134 (sec) +-Entropy*kb*T : -4.5660148593E-09 (Ha) +Fermi level : 1.6254786092E-01 (Ha) +RMS force : 5.2158406908E-05 (Ha/Bohr) +Maximum force : 4.1726725526E-04 (Ha/Bohr) +Time for force calculation : 0.080 (sec) +Pressure : -1.6788791449E-03 (GPa) +Maximum stress : 2.1427785337E+00 (GPa) +Time for stress calculation : 0.127 (sec) +Relax step time : 9.247 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 506.707 sec +Total walltime : 416.536 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt b/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt index 405599e0..537071c9 100644 --- a/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt +++ b/tests/Si8_full_geopt/standard/Si8_full_geopt.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -3.326182123309363E+01 +:E(Ha): -3.326182123309367E+01 :R(Bohr): 0.097714285714286 0.195428571428571 0.097714285714286 2.442857142857143 2.442857142857143 2.442857142857143 @@ -10,7 +10,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008237522884587 -0.001449577085805 -0.008238797718755 + -0.008237522883908 -0.001449577086907 -0.008238797717707 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -25,13 +25,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2002343709E+01 -2.9220675709E+00 -4.2207951529E+00 + -3.2002343709E+01 -2.9220675709E+00 -4.2207951530E+00 -2.9220675709E+00 -3.3389473800E+01 -2.9202508522E+00 - -4.2207951529E+00 -2.9202508522E+00 -3.2002288303E+01 + -4.2207951530E+00 -2.9202508522E+00 -3.2002288303E+01 :RELAXSTEP: 2 -:E(Ha): -3.326188186955694E+01 +:E(Ha): -3.326188186955729E+01 :R(Bohr): - 0.094206075956546 0.194811223161591 0.094205533028080 + 0.094206075956514 0.194811223161065 0.094205533028204 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -40,7 +40,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.007968726588701 -0.001218369788776 -0.007968051726056 + -0.007968726588450 -0.001218369789024 -0.007968051726245 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -59,9 +59,9 @@ -2.8118687005E+00 -3.3425790139E+01 -2.8100007462E+00 -4.1689166936E+00 -2.8100007462E+00 -3.2022074217E+01 :RELAXSTEP: 3 -:E(Ha): -3.326249877037300E+01 +:E(Ha): -3.326249877037355E+01 :R(Bohr): - 0.045275194235852 0.187329989194900 0.045278795209662 + 0.045275194111944 0.187329989173678 0.045278795083223 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -70,7 +70,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.003960680970819 0.000936948941524 -0.003959909020614 + -0.003960680960336 0.000936948944289 -0.003959909009788 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -85,13 +85,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2254031829E+01 -1.3211754693E+00 -3.6179449599E+00 - -1.3211754693E+00 -3.3774313118E+01 -1.3187537673E+00 - -3.6179449599E+00 -1.3187537673E+00 -3.2254051707E+01 + -3.2254031829E+01 -1.3211754655E+00 -3.6179449588E+00 + -1.3211754655E+00 -3.3774313118E+01 -1.3187537636E+00 + -3.6179449588E+00 -1.3187537636E+00 -3.2254051708E+01 :RELAXSTEP: 4 -:E(Ha): -3.326270104631132E+01 +:E(Ha): -3.326270103914656E+01 :R(Bohr): - 9.766538217121580 0.197334959179527 9.766551068502491 + 9.766538217139622 0.197334959146255 9.766551068521656 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -100,7 +100,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000451097001139 0.002021336185013 0.000453770923725 + 0.000451308415558 0.002019817452079 0.000452062967678 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -115,13 +115,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.2125207258E+01 1.4569406069E-01 -3.7174596792E+00 - 1.4569406069E-01 -3.3872869684E+01 1.4539173194E-01 - -3.7174596792E+00 1.4539173194E-01 -3.2125201432E+01 + -3.2125222305E+01 1.4569524087E-01 -3.7174868958E+00 + 1.4569524087E-01 -3.3872860357E+01 1.4538786976E-01 + -3.7174868958E+00 1.4538786976E-01 -3.2125212308E+01 :RELAXSTEP: 5 -:E(Ha): -3.326272168662860E+01 +:E(Ha): -3.326272167414954E+01 :R(Bohr): - 9.768049130728427 0.208184447609070 9.768076944472041 + 9.768050479782495 0.208179256804447 9.768067553898382 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -130,7 +130,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.000321962664276 0.002475493504471 0.000326261391948 + 0.000323987797375 0.002474939172925 0.000324978619227 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -145,13 +145,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -3.1944120114E+01 1.0279048181E-01 -3.9518901427E+00 - 1.0279048181E-01 -3.3878607823E+01 1.0263112442E-01 - -3.9518901427E+00 1.0263112442E-01 -3.1944106493E+01 + -3.1944202600E+01 1.0295482774E-01 -3.9517909385E+00 + 1.0295482774E-01 -3.3878580749E+01 1.0275819314E-01 + -3.9517909385E+00 1.0275819314E-01 -3.1944190964E+01 :RELAXSTEP: 6 -:E(Ha): -3.326376227464403E+01 +:E(Ha): -3.326376193058025E+01 :R(Bohr): - 0.022197783527158 0.404841574234358 0.022567095008716 + 0.022364625539833 0.404827586455252 0.022460426221750 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -160,7 +160,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.003810042608294 0.008046389232995 -0.003737929418817 + -0.003788260901074 0.008045761527482 -0.003769596049684 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -175,13 +175,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.8994698160E+01 -9.0580988976E-01 -8.2886490289E+00 - -9.0580988976E-01 -3.3790344678E+01 -9.0651883248E-01 - -8.2886490289E+00 -9.0651883248E-01 -2.8995437446E+01 + -2.8995144591E+01 -9.0749979811E-01 -8.2884093417E+00 + -9.0749979811E-01 -3.3790345748E+01 -9.0724082930E-01 + -8.2884093417E+00 -9.0724082930E-01 -2.8995330620E+01 :RELAXSTEP: 7 -:E(Ha): -3.326446199623158E+01 +:E(Ha): -3.326446013639077E+01 :R(Bohr): - 9.714708516161473 0.571507334607474 9.716571516204333 + 9.715352658183978 0.571424841931443 9.715834937262601 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -190,7 +190,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - 0.013413566951322 0.005394083851012 0.013815155416130 + 0.013571137924138 0.005393769742287 0.013674685984155 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -205,13 +205,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.7518876292E+01 2.5731488572E+00 -1.1538124913E+01 - 2.5731488572E+00 -3.3560100072E+01 2.5571210783E+00 - -1.1538124913E+01 2.5571210783E+00 -2.7512119593E+01 + -2.7516859773E+01 2.5703328195E+00 -1.1536975435E+01 + 2.5703328195E+00 -3.3560351667E+01 2.5639559439E+00 + -1.1536975435E+01 2.5639559439E+00 -2.7515110332E+01 :RELAXSTEP: 8 -:E(Ha): -3.326518795625644E+01 +:E(Ha): -3.326518822194446E+01 :R(Bohr): - 0.028167040713196 0.605643527854826 0.032571473521891 + 0.029679174419801 0.605507702165935 0.030815766571791 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -220,13 +220,13 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.008384806035714 0.005463780394854 -0.007433705698993 + -0.007998166412817 0.005471282453870 -0.007752814068171 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 - -0.000000000000000 0.000000000000000 0.000000000000000 + -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 :CELL: 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+:E(Ha): -3.327302908617765E+01 :R(Bohr): - 9.481517136496715 0.781198435824449 0.253058173777602 + 9.602380213175781 0.819300946797788 0.200161995732164 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -370,11 +370,11 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.041400849729277 0.003499382920051 0.054143322987588 + -0.042523998569062 0.000410714992065 0.030995743231035 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 - 0.000000000000000 0.000000000000000 -0.000000000000000 + 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 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:RELAXSTEP: 16 -:E(Ha): -3.333093016643129E+01 +:E(Ha): -3.332028848371114E+01 :R(Bohr): - 9.081590077675807 0.859316421424318 0.689867396352932 + 9.165704587920963 0.857004578544428 0.605592840771879 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -460,7 +460,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): - -0.061894313022755 0.030833155128014 0.061886989441549 + -0.063239208608901 0.021643970289958 0.063280227775507 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 @@ -475,13 +475,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.9578945193E+01 -6.9877290701E-01 -5.0375332875E+00 - -6.9877290701E-01 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0.000000000000000 0.000000000000000 @@ -775,13 +775,13 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -2.1204783141E+01 1.9416279289E+00 1.9344678248E+00 - 1.9416279289E+00 -2.1199137590E+01 -1.9416340848E+00 - 1.9344678248E+00 -1.9416340848E+00 -2.1204780904E+01 + -2.1480273964E+01 1.8364418794E+00 1.8198635609E+00 + 1.8364418794E+00 -2.1466081148E+01 -1.8364352994E+00 + 1.8198635609E+00 -1.8364352994E+00 -2.1480274739E+01 :RELAXSTEP: 27 -:E(Ha): -3.348909892074724E+01 +:E(Ha): -3.348850509114503E+01 :R(Bohr): - 7.803330120567417 1.968008489946763 1.968098370146154 + 7.870215483087888 1.901650737409387 1.901213031557857 2.442857142857143 2.442857142857143 2.442857142857143 0.000000000000000 4.885714285714285 4.885714285714285 2.442857142857143 7.328571428571428 7.328571428571428 @@ -790,7 +790,7 @@ 4.885714285714285 4.885714285714285 0.000000000000000 7.328571428571428 7.328571428571428 2.442857142857143 :F(Ha/Bohr): 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0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRESS: + -2.0803138151E+01 2.0406407871E+00 2.0416220440E+00 + 2.0406407871E+00 -2.0803756384E+01 -2.0406416578E+00 + 2.0416220440E+00 -2.0406416578E+00 -2.0803138022E+01 +:RELAXSTEP: 29 +:E(Ha): -3.353352636569034E+01 +:R(Bohr): + 8.604765084376613 2.168162033613920 2.168234907026544 2.693250000000000 2.693250000000000 2.693250000000000 0.000000000000000 5.386500000000001 5.386500000000001 2.693250000000000 8.079750000000002 8.079750000000002 @@ -820,7 +850,7 @@ 5.386500000000001 5.386500000000001 0.000000000000000 8.079750000000002 8.079750000000002 2.693250000000000 :F(Ha/Bohr): - 0.007623661644479 -0.007619736724889 -0.007623629580945 + 0.007532087453675 -0.007529188143094 -0.007532081027400 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 @@ -835,13 +865,13 @@ 0.0000000000E+00 1.0000000000E+00 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-2.1324044604E+00 - 2.1324565147E+00 -2.1324044604E+00 -6.5622976682E-01 -:RELAXSTEP: 38 -:E(Ha): -3.354807254963430E+01 + -6.5630271373E-01 2.1324044058E+00 2.1324498699E+00 + 2.1324044058E+00 -6.5636504987E-01 -2.1324036425E+00 + 2.1324498699E+00 -2.1324036425E+00 -6.5630373242E-01 +:RELAXSTEP: 39 +:E(Ha): -3.354807252110428E+01 :R(Bohr): - 8.381816118684991 2.000536476847575 2.000539528242389 - 2.595588958332499 2.595588958332499 2.595588958332499 - 0.000000000000000 5.191177916664999 5.191177916664999 - 2.595588958332499 7.786766874997499 7.786766874997499 - 5.191177916664999 0.000000000000000 5.191177916664999 - 7.786766874997499 2.595588958332499 7.786766874997499 - 5.191177916664999 5.191177916664999 0.000000000000000 - 7.786766874997499 7.786766874997499 2.595588958332499 + 8.381816202506606 2.000534165505509 2.000536923442424 + 2.595588291286317 2.595588291286317 2.595588291286317 + 0.000000000000000 5.191176582572633 5.191176582572633 + 2.595588291286317 7.786764873858952 7.786764873858952 + 5.191176582572633 0.000000000000000 5.191176582572633 + 7.786764873858952 2.595588291286317 7.786764873858952 + 5.191176582572633 5.191176582572633 0.000000000000000 + 7.786764873858952 7.786764873858952 2.595588291286317 :F(Ha/Bohr): - -0.000667321426603 0.000667368600619 0.000667314254829 + -0.000667508421122 0.000667533946213 0.000667506860592 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1128,29 +1158,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382355833E+01 1.0382355833E+01 1.0382355833E+01 -:VOLUME: 1.1191485284E+03 +:CELL: 1.0382353165E+01 1.0382353165E+01 1.0382353165E+01 +:VOLUME: 1.1191476655E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.3374558437E-01 2.1396215920E+00 2.1396434674E+00 - 2.1396215920E+00 -6.3376213234E-01 -2.1396201654E+00 - 2.1396434674E+00 -2.1396201654E+00 -6.3374616853E-01 -:RELAXSTEP: 39 -:E(Ha): -3.354810088989692E+01 + -6.3381442115E-01 2.1396204707E+00 2.1396402790E+00 + 2.1396204707E+00 -6.3382838512E-01 -2.1396201345E+00 + 2.1396402790E+00 -2.1396201345E+00 -6.3381464844E-01 +:RELAXSTEP: 40 +:E(Ha): -3.354810089373346E+01 :R(Bohr): - 8.373122283100274 2.009230923354979 2.009233270028978 - 2.595588958332499 2.595588958332499 2.595588958332499 - 0.000000000000000 5.191177916664999 5.191177916664999 - 2.595588958332499 7.786766874997499 7.786766874997499 - 5.191177916664999 0.000000000000000 5.191177916664999 - 7.786766874997499 2.595588958332499 7.786766874997499 - 5.191177916664999 5.191177916664999 0.000000000000000 - 7.786766874997499 7.786766874997499 2.595588958332499 + 8.373119944619413 2.009230752370085 2.009233160921454 + 2.595588291286317 2.595588291286317 2.595588291286317 + 0.000000000000000 5.191176582572633 5.191176582572633 + 2.595588291286317 7.786764873858952 7.786764873858952 + 5.191176582572633 0.000000000000000 5.191176582572633 + 7.786764873858952 2.595588291286317 7.786764873858952 + 5.191176582572633 5.191176582572633 0.000000000000000 + 7.786764873858952 7.786764873858952 2.595588291286317 :F(Ha/Bohr): - -0.000000622355026 0.000000743858365 0.000000630132752 + 0.000000038220365 0.000000706503373 -0.000000026017551 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1158,29 +1188,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0382355833E+01 1.0382355833E+01 1.0382355833E+01 -:VOLUME: 1.1191485284E+03 +:CELL: 1.0382353165E+01 1.0382353165E+01 1.0382353165E+01 +:VOLUME: 1.1191476655E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.1177769052E-01 2.1462383358E+00 2.1462590364E+00 - 2.1462383358E+00 -6.1178283143E-01 -2.1462360673E+00 - 2.1462590364E+00 -2.1462360673E+00 -6.1177867839E-01 -:RELAXSTEP: 40 -:E(Ha): -3.354821515471286E+01 + -6.1183956094E-01 2.1462768582E+00 2.1463054960E+00 + 2.1462768582E+00 -6.1185264508E-01 -2.1462763207E+00 + 2.1463054960E+00 -2.1462763207E+00 -6.1184016254E-01 +:RELAXSTEP: 41 +:E(Ha): -3.354821515497682E+01 :R(Bohr): - 8.398534010171744 2.015328771460088 2.015331125256048 - 2.603466354119731 2.603466354119731 2.603466354119731 - 0.000000000000000 5.206932708239462 5.206932708239462 - 2.603466354119731 7.810399062359194 7.810399062359194 - 5.206932708239462 0.000000000000000 5.206932708239462 - 7.810399062359194 2.603466354119731 7.810399062359194 - 5.206932708239462 5.206932708239462 0.000000000000000 - 7.810399062359194 7.810399062359194 2.603466354119731 + 8.398535100816648 2.015329424519239 2.015331840381349 + 2.603466750245829 2.603466750245829 2.603466750245829 + 0.000000000000000 5.206933500491658 5.206933500491658 + 2.603466750245829 7.810400250737489 7.810400250737489 + 5.206933500491658 0.000000000000000 5.206933500491658 + 7.810400250737489 2.603466750245829 7.810400250737489 + 5.206933500491658 5.206933500491658 0.000000000000000 + 7.810400250737489 7.810400250737489 2.603466750245829 :F(Ha/Bohr): - 0.000279567159441 -0.000279301873002 -0.000279540488234 + 0.000279593178383 -0.000279341106189 -0.000279587504752 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1188,29 +1218,29 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0413865416E+01 1.0413865416E+01 1.0413865416E+01 -:VOLUME: 1.1293690512E+03 +:CELL: 1.0413867001E+01 1.0413867001E+01 1.0413867001E+01 +:VOLUME: 1.1293695667E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 8.2145062567E-02 2.1435436953E+00 2.1435610994E+00 - 2.1435436953E+00 8.2129658367E-02 -2.1435417115E+00 - 2.1435610994E+00 -2.1435417115E+00 8.2143162090E-02 -:RELAXSTEP: 41 -:E(Ha): -3.354821420318996E+01 + 8.2179108228E-02 2.1435430919E+00 2.1435609350E+00 + 2.1435430919E+00 8.2164749006E-02 -2.1435426544E+00 + 2.1435609350E+00 -2.1435426544E+00 8.2178706353E-02 +:RELAXSTEP: 42 +:E(Ha): -3.354821420378673E+01 :R(Bohr): - 8.395534041142600 2.014608892980035 2.014611245935214 - 2.602536392007138 2.602536392007138 2.602536392007138 - 0.000000000000000 5.205072784014277 5.205072784014277 - 2.602536392007138 7.807609176021416 7.807609176021416 - 5.205072784014277 0.000000000000000 5.205072784014277 - 7.807609176021416 2.602536392007138 7.807609176021416 - 5.205072784014277 5.205072784014277 0.000000000000000 - 7.807609176021416 7.807609176021416 2.602536392007138 + 8.395533882558123 2.014609246131793 2.014611661130595 + 2.602536400863168 2.602536400863168 2.602536400863168 + 0.000000000000000 5.205072801726336 5.205072801726336 + 2.602536400863168 7.807609202589506 7.807609202589506 + 5.205072801726336 0.000000000000000 5.205072801726336 + 7.807609202589506 2.602536400863168 7.807609202589506 + 5.205072801726336 5.205072801726336 0.000000000000000 + 7.807609202589506 7.807609202589506 2.602536400863168 :F(Ha/Bohr): - 0.000247216369042 -0.000246952787513 -0.000247189878257 + 0.000247229064438 -0.000246978654406 -0.000247223431109 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 @@ -1218,13 +1248,13 @@ 0.000000000000000 -0.000000000000000 -0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 -0.000000000000000 -:CELL: 1.0410145568E+01 1.0410145568E+01 1.0410145568E+01 -:VOLUME: 1.1281592465E+03 +:CELL: 1.0410145603E+01 1.0410145603E+01 1.0410145603E+01 +:VOLUME: 1.1281592580E+03 :LATVEC: 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - 1.7561786877E-03 2.1439056626E+00 2.1439232304E+00 - 2.1439056626E+00 1.7408658244E-03 -2.1439036631E+00 - 2.1439232304E+00 -2.1439036631E+00 1.7542866734E-03 + 1.7543088452E-03 2.1439052097E+00 2.1439232210E+00 + 2.1439052097E+00 1.7400155193E-03 -2.1439047775E+00 + 2.1439232210E+00 -2.1439047775E+00 1.7538851737E-03 diff --git a/tests/Si8_full_geopt/standard/Si8_full_geopt.refout b/tests/Si8_full_geopt/standard/Si8_full_geopt.refout index 91622647..f98d8433 100644 --- a/tests/Si8_full_geopt/standard/Si8_full_geopt.refout +++ b/tests/Si8_full_geopt/standard/Si8_full_geopt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:43 2023 * +* Start time: Tue Sep 5 11:54:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -49,6 +49,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 10.260000000000000 0.000000000000000 0.000000000000000 0.000000000000000 10.260000000000000 Volume: 1.0800455760E+03 (Bohr^3) +Density: 2.0803196179E-01 (amu/Bohr^3), 2.3311797568E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -92,10 +94,11 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 8 -Estimated total memory usage : 23.06 MB -Estimated memory per processor : 492.04 kB +Estimated total memory usage : 27.17 MB +Estimated memory per processor : 579.62 kB *************************************************************************** Reinitialized parameters *************************************************************************** @@ -109,30 +112,30 @@ Mesh spacing : 0.375824 (Bohr) Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1505260615E+00 6.186E-02 0.057 -2 -4.1558984052E+00 4.061E-02 0.013 -3 -4.1571135330E+00 2.265E-02 0.012 -4 -4.1574373017E+00 1.721E-02 0.024 -5 -4.1576669986E+00 6.967E-03 0.013 -6 -4.1576893691E+00 4.398E-03 0.012 -7 -4.1577012360E+00 2.922E-03 0.012 -8 -4.1577132107E+00 1.944E-03 0.012 -9 -4.1577204417E+00 1.684E-03 0.012 -10 -4.1577234159E+00 1.863E-03 0.011 -11 -4.1577207709E+00 2.936E-03 0.012 -12 -4.1577244688E+00 2.132E-03 0.011 -13 -4.1577271704E+00 7.784E-04 0.012 -14 -4.1577275615E+00 2.154E-04 0.012 -15 -4.1577276261E+00 1.132E-04 0.011 -16 -4.1577276485E+00 8.077E-05 0.011 -17 -4.1577276497E+00 4.432E-05 0.011 -18 -4.1577276532E+00 2.740E-05 0.011 -19 -4.1577276528E+00 1.387E-05 0.011 -20 -4.1577276542E+00 8.458E-06 0.011 -21 -4.1577276532E+00 5.231E-06 0.011 -22 -4.1577276601E+00 3.725E-06 0.011 -23 -4.1577276564E+00 2.194E-06 0.010 -24 -4.1577276541E+00 9.252E-07 0.010 +1 -4.1505260615E+00 6.030E-02 0.076 +2 -4.1558984052E+00 3.407E-02 0.013 +3 -4.1571135330E+00 1.902E-02 0.013 +4 -4.1574373017E+00 1.526E-02 0.013 +5 -4.1576669986E+00 5.973E-03 0.014 +6 -4.1576893691E+00 3.676E-03 0.012 +7 -4.1577012360E+00 2.532E-03 0.013 +8 -4.1577132107E+00 1.630E-03 0.012 +9 -4.1577204417E+00 1.410E-03 0.012 +10 -4.1577234159E+00 1.558E-03 0.012 +11 -4.1577207709E+00 2.453E-03 0.012 +12 -4.1577244688E+00 1.781E-03 0.011 +13 -4.1577271704E+00 6.543E-04 0.012 +14 -4.1577275615E+00 1.851E-04 0.012 +15 -4.1577276261E+00 9.491E-05 0.012 +16 -4.1577276485E+00 6.748E-05 0.011 +17 -4.1577276497E+00 3.702E-05 0.011 +18 -4.1577276532E+00 2.296E-05 0.011 +19 -4.1577276528E+00 1.160E-05 0.010 +20 -4.1577276542E+00 7.065E-06 0.011 +21 -4.1577276532E+00 4.369E-06 0.010 +22 -4.1577276601E+00 3.113E-06 0.011 +23 -4.1577276564E+00 1.833E-06 0.010 +24 -4.1577276541E+00 7.727E-07 0.009 Total number of SCF: 24 ==================================================================== Energy and force calculation @@ -142,31 +145,31 @@ Total free energy : -3.3261821233E+01 (Ha) Band structure energy : 9.0765489249E-01 (Ha) Exchange correlation energy : -1.2734481899E+01 (Ha) Self and correction energy : -5.7507564291E+01 (Ha) --Entropy*kb*T : -2.0175876564E-03 (Ha) +-Entropy*kb*T : -2.0175876563E-03 (Ha) Fermi level : 2.2455019049E-01 (Ha) -RMS force : 1.4675438923E-03 (Ha/Bohr) -Maximum force : 1.1740351138E-02 (Ha/Bohr) +RMS force : 1.4675438922E-03 (Ha/Bohr) +Maximum force : 1.1740351137E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) Pressure : 3.2464701938E+01 (GPa) Maximum stress : 3.3389473800E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.476 (sec) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.439 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1577161386E+00 5.257E-03 0.015 -2 -4.1577161304E+00 5.187E-03 0.013 -3 -4.1577349052E+00 6.378E-04 0.013 -4 -4.1577351831E+00 2.812E-04 0.012 -5 -4.1577352329E+00 5.743E-05 0.011 -6 -4.1577352335E+00 3.839E-05 0.011 -7 -4.1577352344E+00 2.314E-05 0.011 -8 -4.1577352334E+00 8.199E-06 0.011 -9 -4.1577352321E+00 4.993E-06 0.011 -10 -4.1577352293E+00 2.620E-06 0.011 -11 -4.1577352348E+00 1.748E-06 0.010 -12 -4.1577352337E+00 8.639E-07 0.010 +1 -4.1577161386E+00 4.399E-03 0.017 +2 -4.1577161304E+00 4.351E-03 0.024 +3 -4.1577349052E+00 5.834E-04 0.012 +4 -4.1577351831E+00 2.370E-04 0.012 +5 -4.1577352329E+00 4.797E-05 0.012 +6 -4.1577352335E+00 3.207E-05 0.011 +7 -4.1577352344E+00 1.933E-05 0.011 +8 -4.1577352334E+00 6.857E-06 0.025 +9 -4.1577352321E+00 4.177E-06 0.010 +10 -4.1577352293E+00 2.193E-06 0.010 +11 -4.1577352348E+00 1.461E-06 0.010 +12 -4.1577352337E+00 7.228E-07 0.010 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -183,880 +186,908 @@ Maximum force : 1.1334675853E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) Pressure : 3.2489977025E+01 (GPa) Maximum stress : 3.3425790139E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.230 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.242 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1549055653E+00 6.640E-02 0.016 -2 -4.1560195984E+00 5.195E-02 0.013 -3 -4.1577884335E+00 5.255E-03 0.013 -4 -4.1578060674E+00 3.135E-03 0.012 -5 -4.1578106295E+00 1.784E-03 0.011 -6 -4.1578119222E+00 1.059E-03 0.012 -7 -4.1578122504E+00 5.723E-04 0.011 -8 -4.1578123098E+00 2.776E-04 0.011 -9 -4.1578123300E+00 1.494E-04 0.011 -10 -4.1578123432E+00 7.767E-05 0.011 -11 -4.1578123434E+00 5.546E-05 0.011 -12 -4.1578123443E+00 2.429E-05 0.010 -13 -4.1578123459E+00 1.584E-05 0.011 -14 -4.1578123444E+00 9.643E-06 0.010 -15 -4.1578123483E+00 6.709E-06 0.010 -16 -4.1578123451E+00 2.271E-06 0.010 -17 -4.1578123497E+00 1.265E-06 0.010 -18 -4.1578123463E+00 5.917E-07 0.010 +1 -4.1549055653E+00 5.551E-02 0.016 +2 -4.1560195984E+00 4.342E-02 0.013 +3 -4.1577884335E+00 4.758E-03 0.013 +4 -4.1578060674E+00 2.657E-03 0.012 +5 -4.1578106295E+00 1.491E-03 0.013 +6 -4.1578119222E+00 8.869E-04 0.012 +7 -4.1578122504E+00 4.785E-04 0.011 +8 -4.1578123098E+00 2.329E-04 0.011 +9 -4.1578123300E+00 1.251E-04 0.011 +10 -4.1578123432E+00 6.489E-05 0.011 +11 -4.1578123434E+00 4.634E-05 0.011 +12 -4.1578123443E+00 2.030E-05 0.011 +13 -4.1578123459E+00 1.325E-05 0.010 +14 -4.1578123444E+00 8.056E-06 0.012 +15 -4.1578123483E+00 5.643E-06 0.041 +16 -4.1578123451E+00 1.898E-06 0.010 +17 -4.1578123497E+00 1.059E-06 0.010 +18 -4.1578123463E+00 4.954E-07 0.010 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.1578123463E+00 (Ha/atom) Total free energy : -3.3262498770E+01 (Ha) -Band structure energy : 9.2574018780E-01 (Ha) +Band structure energy : 9.2574018784E-01 (Ha) Exchange correlation energy : -1.2742896187E+01 (Ha) Self and correction energy : -5.7507586738E+01 (Ha) --Entropy*kb*T : -1.8858249408E-03 (Ha) +-Entropy*kb*T : -1.8858249405E-03 (Ha) Fermi level : 2.2516211060E-01 (Ha) -RMS force : 7.0981672946E-04 (Ha/Bohr) -Maximum force : 5.6785338357E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) +RMS force : 7.0981672766E-04 (Ha/Bohr) +Maximum force : 5.6785338213E-03 (Ha/Bohr) +Time for force calculation : 0.026 (sec) Pressure : 3.2760798885E+01 (GPa) Maximum stress : 3.3774313118E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.299 (sec) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.320 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1576363682E+00 2.485E-02 0.017 -2 -4.1576570825E+00 2.073E-02 0.012 -3 -4.1577958284E+00 1.360E-02 0.013 -4 -4.1578267947E+00 4.574E-03 0.012 -5 -4.1578356223E+00 1.851E-03 0.032 -6 -4.1578372933E+00 7.545E-04 0.014 -7 -4.1578374897E+00 4.897E-04 0.013 -8 -4.1578376101E+00 2.404E-04 0.011 -9 -4.1578376159E+00 1.609E-04 0.011 -10 -4.1578376234E+00 1.027E-04 0.011 -11 -4.1578376249E+00 5.583E-05 0.009 -12 -4.1578376291E+00 3.304E-05 0.010 -13 -4.1578376295E+00 2.325E-05 0.010 -14 -4.1578376296E+00 1.697E-05 0.010 -15 -4.1578376287E+00 8.003E-06 0.009 -16 -4.1578376268E+00 3.576E-06 0.009 -17 -4.1578376278E+00 1.777E-06 0.009 -18 -4.1578376299E+00 1.143E-06 0.009 -19 -4.1578376308E+00 8.124E-07 0.009 -Total number of SCF: 19 +1 -4.1576363683E+00 2.111E-02 0.015 +2 -4.1576570826E+00 1.738E-02 0.012 +3 -4.1577958286E+00 1.138E-02 0.012 +4 -4.1578267947E+00 3.887E-03 0.012 +5 -4.1578356223E+00 1.553E-03 0.011 +6 -4.1578372933E+00 6.366E-04 0.011 +7 -4.1578374897E+00 4.092E-04 0.011 +8 -4.1578376101E+00 2.014E-04 0.011 +9 -4.1578376159E+00 1.352E-04 0.011 +10 -4.1578376234E+00 8.601E-05 0.011 +11 -4.1578376249E+00 4.666E-05 0.010 +12 -4.1578376291E+00 2.762E-05 0.010 +13 -4.1578376295E+00 1.944E-05 0.010 +14 -4.1578376296E+00 1.420E-05 0.009 +15 -4.1578376287E+00 6.686E-06 0.010 +16 -4.1578376268E+00 2.991E-06 0.009 +17 -4.1578376278E+00 1.487E-06 0.009 +18 -4.1578376299E+00 9.558E-07 0.010 +Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1578376308E+00 (Ha/atom) -Total free energy : -3.3262701046E+01 (Ha) -Band structure energy : 9.2381921371E-01 (Ha) -Exchange correlation energy : -1.2741864136E+01 (Ha) +Free energy per atom : -4.1578376299E+00 (Ha/atom) +Total free energy : -3.3262701039E+01 (Ha) +Band structure energy : 9.2382028300E-01 (Ha) +Exchange correlation energy : -1.2741864271E+01 (Ha) Self and correction energy : -5.7507595042E+01 (Ha) --Entropy*kb*T : -1.9082578881E-03 (Ha) -Fermi level : 2.2511080737E-01 (Ha) -RMS force : 2.6502348152E-04 (Ha/Bohr) -Maximum force : 2.1201878522E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.2707759458E+01 (GPa) -Maximum stress : 3.3872869684E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.326 (sec) +-Entropy*kb*T : -1.9082674860E-03 (Ha) +Fermi level : 2.2511082599E-01 (Ha) +RMS force : 2.6480248395E-04 (Ha/Bohr) +Maximum force : 2.1184198716E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 3.2707764990E+01 (GPa) +Maximum stress : 3.3872860357E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.275 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1578373835E+00 2.083E-03 0.014 -2 -4.1578361757E+00 2.436E-03 0.011 -3 -4.1578401059E+00 7.484E-04 0.011 -4 -4.1578401817E+00 3.214E-04 0.010 -5 -4.1578401968E+00 1.555E-04 0.010 -6 -4.1578402078E+00 7.343E-05 0.011 -7 -4.1578402099E+00 3.826E-05 0.010 -8 -4.1578402111E+00 2.710E-05 0.010 -9 -4.1578402115E+00 1.379E-05 0.010 -10 -4.1578402132E+00 9.202E-06 0.010 -11 -4.1578402092E+00 6.180E-06 0.009 -12 -4.1578402153E+00 3.566E-06 0.009 -13 -4.1578402146E+00 1.562E-06 0.009 -14 -4.1578402108E+00 1.163E-06 0.009 -15 -4.1578402108E+00 7.095E-07 0.009 -Total number of SCF: 15 +1 -4.1578374080E+00 1.783E-03 0.014 +2 -4.1578362188E+00 2.038E-03 0.011 +3 -4.1578401044E+00 6.320E-04 0.011 +4 -4.1578401807E+00 2.684E-04 0.011 +5 -4.1578401952E+00 1.295E-04 0.010 +6 -4.1578402063E+00 6.141E-05 0.010 +7 -4.1578402084E+00 3.196E-05 0.011 +8 -4.1578402096E+00 2.268E-05 0.010 +9 -4.1578402100E+00 1.138E-05 0.009 +10 -4.1578402116E+00 7.589E-06 0.009 +11 -4.1578402077E+00 5.112E-06 0.011 +12 -4.1578402138E+00 2.975E-06 0.009 +13 -4.1578402127E+00 1.286E-06 0.009 +14 -4.1578402093E+00 9.549E-07 0.009 +Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1578402108E+00 (Ha/atom) -Total free energy : -3.3262721687E+01 (Ha) -Band structure energy : 9.1773831339E-01 (Ha) -Exchange correlation energy : -1.2738922982E+01 (Ha) +Free energy per atom : -4.1578402093E+00 (Ha/atom) +Total free energy : -3.3262721674E+01 (Ha) +Band structure energy : 9.1774106295E-01 (Ha) +Exchange correlation energy : -1.2738924279E+01 (Ha) Self and correction energy : -5.7507595518E+01 (Ha) --Entropy*kb*T : -1.9562780839E-03 (Ha) -Fermi level : 2.2491085291E-01 (Ha) -RMS force : 3.1469664321E-04 (Ha/Bohr) -Maximum force : 2.5175731457E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.2588944810E+01 (GPa) -Maximum stress : 3.3878607823E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.245 (sec) +-Entropy*kb*T : -1.9562562522E-03 (Ha) +Fermi level : 2.2491094528E-01 (Ha) +RMS force : 3.1464024857E-04 (Ha/Bohr) +Maximum force : 2.5171219886E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 3.2588991438E+01 (GPa) +Maximum stress : 3.3878580749E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.222 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1578886748E+00 8.202E-03 0.015 -2 -4.1579407026E+00 6.827E-03 0.012 -3 -4.1579690481E+00 2.399E-03 0.011 -4 -4.1579670884E+00 2.356E-03 0.011 -5 -4.1579701839E+00 7.263E-04 0.011 -6 -4.1579701991E+00 3.464E-04 0.010 -7 -4.1579702722E+00 1.118E-04 0.010 -8 -4.1579702809E+00 5.181E-05 0.010 -9 -4.1579702807E+00 3.807E-05 0.010 -10 -4.1579702800E+00 1.898E-05 0.010 -11 -4.1579702831E+00 8.003E-06 0.009 -12 -4.1579702831E+00 4.647E-06 0.009 -13 -4.1579702814E+00 2.560E-06 0.009 -14 -4.1579702765E+00 1.393E-06 0.009 -15 -4.1579702843E+00 8.525E-07 0.009 +1 -4.1578884680E+00 6.866E-03 0.015 +2 -4.1579407024E+00 5.723E-03 0.011 +3 -4.1579690410E+00 2.017E-03 0.011 +4 -4.1579671506E+00 1.937E-03 0.011 +5 -4.1579701377E+00 6.126E-04 0.011 +6 -4.1579701534E+00 2.937E-04 0.011 +7 -4.1579702289E+00 9.369E-05 0.011 +8 -4.1579702375E+00 4.291E-05 0.010 +9 -4.1579702375E+00 3.125E-05 0.010 +10 -4.1579702367E+00 1.624E-05 0.010 +11 -4.1579702367E+00 6.689E-06 0.010 +12 -4.1579702404E+00 3.862E-06 0.009 +13 -4.1579702378E+00 2.141E-06 0.009 +14 -4.1579702308E+00 1.136E-06 0.010 +15 -4.1579702413E+00 7.313E-07 0.009 Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1579702843E+00 (Ha/atom) -Total free energy : -3.3263762275E+01 (Ha) -Band structure energy : 8.0800556606E-01 (Ha) -Exchange correlation energy : -1.2689824084E+01 (Ha) -Self and correction energy : -5.7507614033E+01 (Ha) --Entropy*kb*T : -2.0301504353E-03 (Ha) -Fermi level : 2.2152494494E-01 (Ha) -RMS force : 1.2069649481E-03 (Ha/Bohr) -Maximum force : 9.6557195851E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 3.0593493428E+01 (GPa) -Maximum stress : 3.3790344678E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.248 (sec) +Free energy per atom : -4.1579702413E+00 (Ha/atom) +Total free energy : -3.3263761931E+01 (Ha) +Band structure energy : 8.0801147375E-01 (Ha) +Exchange correlation energy : -1.2689826562E+01 (Ha) +Self and correction energy : -5.7507614030E+01 (Ha) +-Entropy*kb*T : -2.0301705232E-03 (Ha) +Fermi level : 2.2152511543E-01 (Ha) +RMS force : 1.2073670578E-03 (Ha/Bohr) +Maximum force : 9.6589364626E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 3.0593606986E+01 (GPa) +Maximum stress : 3.3790345748E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.235 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1124432633E+00 2.701E-01 0.016 -2 -4.1491693936E+00 1.287E-01 0.012 -3 -4.1558192844E+00 6.559E-02 0.012 -4 -4.1567535084E+00 4.772E-02 0.012 -5 -4.1578743944E+00 1.996E-02 0.012 -6 -4.1579383823E+00 1.422E-02 0.011 -7 -4.1580284508E+00 6.201E-03 0.011 -8 -4.1580540169E+00 2.505E-03 0.011 -9 -4.1580559053E+00 1.502E-03 0.011 -10 -4.1580575607E+00 5.970E-04 0.010 -11 -4.1580577086E+00 2.798E-04 0.011 -12 -4.1580577441E+00 9.253E-05 0.010 -13 -4.1580577477E+00 3.127E-05 0.010 -14 -4.1580577471E+00 1.694E-05 0.009 -15 -4.1580577486E+00 1.057E-05 0.010 -16 -4.1580577478E+00 6.828E-06 0.009 -17 -4.1580577475E+00 2.627E-06 0.009 -18 -4.1580577463E+00 1.269E-06 0.009 -19 -4.1580577495E+00 9.323E-07 0.009 +1 -4.1085989690E+00 2.377E-01 0.016 +2 -4.1482068389E+00 1.130E-01 0.013 +3 -4.1555996693E+00 5.649E-02 0.013 +4 -4.1566474685E+00 4.142E-02 0.012 +5 -4.1578593469E+00 1.774E-02 0.012 +6 -4.1579547592E+00 1.129E-02 0.012 +7 -4.1580029406E+00 6.889E-03 0.012 +8 -4.1580518817E+00 2.573E-03 0.012 +9 -4.1580552139E+00 1.375E-03 0.012 +10 -4.1580574228E+00 3.908E-04 0.010 +11 -4.1580574880E+00 2.085E-04 0.010 +12 -4.1580575119E+00 7.793E-05 0.010 +13 -4.1580575100E+00 5.580E-05 0.010 +14 -4.1580575145E+00 2.248E-05 0.009 +15 -4.1580575160E+00 1.359E-05 0.010 +16 -4.1580575165E+00 7.073E-06 0.010 +17 -4.1580575159E+00 3.919E-06 0.009 +18 -4.1580575110E+00 1.584E-06 0.009 +19 -4.1580575170E+00 8.666E-07 0.009 Total number of SCF: 19 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1580577495E+00 (Ha/atom) -Total free energy : -3.3264461996E+01 (Ha) -Band structure energy : 7.3069323512E-01 (Ha) -Exchange correlation energy : -1.2660554472E+01 (Ha) -Self and correction energy : -5.7507563000E+01 (Ha) --Entropy*kb*T : -1.6208367344E-03 (Ha) -Fermi level : 2.1890651774E-01 (Ha) -RMS force : 2.4996200903E-03 (Ha/Bohr) -Maximum force : 1.9996960722E-02 (Ha/Bohr) +Free energy per atom : -4.1580575170E+00 (Ha/atom) +Total free energy : -3.3264460136E+01 (Ha) +Band structure energy : 7.3072066449E-01 (Ha) +Exchange correlation energy : -1.2660564567E+01 (Ha) +Self and correction energy : -5.7507562987E+01 (Ha) +-Entropy*kb*T : -1.6209422610E-03 (Ha) +Fermi level : 2.1890759049E-01 (Ha) +RMS force : 2.5008297790E-03 (Ha/Bohr) +Maximum force : 2.0006638232E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.9530365319E+01 (GPa) -Maximum stress : 3.3560100072E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.301 (sec) +Pressure : 2.9530773924E+01 (GPa) +Maximum stress : 3.3560351667E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.291 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1579996621E+00 1.261E-02 0.015 -2 -4.1580823720E+00 9.967E-03 0.011 -3 -4.1581446656E+00 2.262E-03 0.010 -4 -4.1581469576E+00 1.579E-03 0.011 -5 -4.1581481740E+00 8.564E-04 0.011 -6 -4.1581484477E+00 3.713E-04 0.011 -7 -4.1581484770E+00 1.791E-04 0.010 -8 -4.1581484854E+00 1.202E-04 0.010 -9 -4.1581484974E+00 4.665E-05 0.010 -10 -4.1581484932E+00 1.751E-05 0.010 -11 -4.1581484969E+00 7.635E-06 0.009 -12 -4.1581485020E+00 3.196E-06 0.009 -13 -4.1581484960E+00 1.263E-06 0.009 -14 -4.1581484945E+00 7.368E-07 0.009 +1 -4.1580010607E+00 1.048E-02 0.014 +2 -4.1580836449E+00 8.245E-03 0.012 +3 -4.1581447700E+00 1.872E-03 0.012 +4 -4.1581470093E+00 1.316E-03 0.011 +5 -4.1581482021E+00 7.184E-04 0.011 +6 -4.1581484837E+00 3.048E-04 0.011 +7 -4.1581485117E+00 1.371E-04 0.011 +8 -4.1581485248E+00 5.988E-05 0.011 +9 -4.1581485303E+00 4.198E-05 0.010 +10 -4.1581485277E+00 1.506E-05 0.010 +11 -4.1581485306E+00 6.480E-06 0.011 +12 -4.1581485381E+00 3.344E-06 0.009 +13 -4.1581485312E+00 1.101E-06 0.009 +14 -4.1581485277E+00 6.110E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1581484945E+00 (Ha/atom) -Total free energy : -3.3265187956E+01 (Ha) -Band structure energy : 7.1941148092E-01 (Ha) -Exchange correlation energy : -1.2656759909E+01 (Ha) -Self and correction energy : -5.7507572331E+01 (Ha) --Entropy*kb*T : -1.5903019981E-03 (Ha) -Fermi level : 2.1845998453E-01 (Ha) -RMS force : 1.5583336898E-03 (Ha/Bohr) -Maximum force : 1.2466669518E-02 (Ha/Bohr) +Free energy per atom : -4.1581485277E+00 (Ha/atom) +Total free energy : -3.3265188222E+01 (Ha) +Band structure energy : 7.1946733312E-01 (Ha) +Exchange correlation energy : -1.2656777506E+01 (Ha) +Self and correction energy : -5.7507572371E+01 (Ha) +-Entropy*kb*T : -1.5906855639E-03 (Ha) +Fermi level : 2.1846224086E-01 (Ha) +RMS force : 1.5512682495E-03 (Ha/Bohr) +Maximum force : 1.2410145996E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.9388515895E+01 (GPa) -Maximum stress : 3.3467230618E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.238 (sec) +Pressure : 2.9388969518E+01 (GPa) +Maximum stress : 3.3467979977E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.230 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581776193E+00 9.223E-04 0.014 -2 -4.1581791452E+00 8.660E-04 0.011 -3 -4.1581796572E+00 3.777E-04 0.011 -4 -4.1581796982E+00 2.288E-04 0.010 -5 -4.1581797049E+00 8.400E-05 0.011 -6 -4.1581797121E+00 5.741E-05 0.010 -7 -4.1581797058E+00 1.877E-05 0.010 -8 -4.1581797123E+00 1.138E-05 0.010 -9 -4.1581797097E+00 4.605E-06 0.009 -10 -4.1581797045E+00 2.000E-06 0.009 -11 -4.1581797139E+00 1.182E-06 0.009 -12 -4.1581797112E+00 5.445E-07 0.009 +1 -4.1581775740E+00 6.677E-04 0.015 +2 -4.1581791546E+00 5.285E-04 0.014 +3 -4.1581794172E+00 3.101E-04 0.030 +4 -4.1581794652E+00 1.801E-04 0.010 +5 -4.1581794669E+00 6.622E-05 0.010 +6 -4.1581794716E+00 3.658E-05 0.010 +7 -4.1581794770E+00 1.541E-05 0.010 +8 -4.1581794747E+00 1.049E-05 0.014 +9 -4.1581794707E+00 3.788E-06 0.009 +10 -4.1581794674E+00 2.143E-06 0.009 +11 -4.1581794771E+00 1.061E-06 0.009 +12 -4.1581794740E+00 4.855E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1581797112E+00 (Ha/atom) -Total free energy : -3.3265437690E+01 (Ha) -Band structure energy : 7.1938539171E-01 (Ha) -Exchange correlation energy : -1.2656737476E+01 (Ha) -Self and correction energy : -5.7507576519E+01 (Ha) --Entropy*kb*T : -1.5966394728E-03 (Ha) -Fermi level : 2.1845729411E-01 (Ha) -RMS force : 7.5192164979E-04 (Ha/Bohr) -Maximum force : 6.0153731983E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9376607364E+01 (GPa) -Maximum stress : 3.3464710093E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.215 (sec) +Free energy per atom : -4.1581794740E+00 (Ha/atom) +Total free energy : -3.3265435792E+01 (Ha) +Band structure energy : 7.1941722715E-01 (Ha) +Exchange correlation energy : -1.2656747144E+01 (Ha) +Self and correction energy : -5.7507576540E+01 (Ha) +-Entropy*kb*T : -1.5969440709E-03 (Ha) +Fermi level : 2.1845860744E-01 (Ha) +RMS force : 7.4548618671E-04 (Ha/Bohr) +Maximum force : 5.9638894937E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9376940128E+01 (GPa) +Maximum stress : 3.3465348972E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.229 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581894181E+00 8.749E-04 0.014 -2 -4.1581897360E+00 6.540E-04 0.011 -3 -4.1581897752E+00 5.174E-04 0.011 -4 -4.1581898400E+00 1.765E-04 0.010 -5 -4.1581898484E+00 6.723E-05 0.011 -6 -4.1581898484E+00 2.567E-05 0.010 -7 -4.1581898492E+00 1.666E-05 0.010 -8 -4.1581898489E+00 7.017E-06 0.009 -9 -4.1581898525E+00 3.843E-06 0.009 -10 -4.1581898443E+00 1.445E-06 0.009 -11 -4.1581898476E+00 7.069E-07 0.009 +1 -4.1581889648E+00 7.096E-04 0.014 +2 -4.1581893005E+00 4.854E-04 0.011 +3 -4.1581892918E+00 3.642E-04 0.011 +4 -4.1581893344E+00 1.495E-04 0.011 +5 -4.1581893439E+00 5.989E-05 0.011 +6 -4.1581893485E+00 2.052E-05 0.011 +7 -4.1581893500E+00 1.047E-05 0.010 +8 -4.1581893505E+00 7.093E-06 0.010 +9 -4.1581893558E+00 2.923E-06 0.009 +10 -4.1581893612E+00 1.282E-06 0.009 +11 -4.1581893484E+00 5.867E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1581898476E+00 (Ha/atom) -Total free energy : -3.3265518781E+01 (Ha) -Band structure energy : 7.1384729780E-01 (Ha) -Exchange correlation energy : -1.2654960103E+01 (Ha) -Self and correction energy : -5.7507578064E+01 (Ha) --Entropy*kb*T : -1.5752483285E-03 (Ha) -Fermi level : 2.1823088335E-01 (Ha) -RMS force : 6.9429649908E-04 (Ha/Bohr) -Maximum force : 5.5543719926E-03 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.9325951355E+01 (GPa) -Maximum stress : 3.3405253453E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.204 (sec) +Free energy per atom : -4.1581893484E+00 (Ha/atom) +Total free energy : -3.3265514787E+01 (Ha) +Band structure energy : 7.1388468769E-01 (Ha) +Exchange correlation energy : -1.2654970280E+01 (Ha) +Self and correction energy : -5.7507578119E+01 (Ha) +-Entropy*kb*T : -1.5758127856E-03 (Ha) +Fermi level : 2.1823250295E-01 (Ha) +RMS force : 6.7738166859E-04 (Ha/Bohr) +Maximum force : 5.4190533487E-03 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.9326348411E+01 (GPa) +Maximum stress : 3.3406444423E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.193 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1581271254E+00 1.261E-02 0.015 -2 -4.1580986817E+00 1.580E-02 0.012 -3 -4.1582736818E+00 2.067E-03 0.013 -4 -4.1582740919E+00 1.501E-03 0.011 -5 -4.1582745265E+00 7.175E-04 0.011 -6 -4.1582745881E+00 3.144E-04 0.011 -7 -4.1582746401E+00 9.095E-05 0.010 -8 -4.1582746482E+00 3.296E-05 0.010 -9 -4.1582746467E+00 1.025E-05 0.010 -10 -4.1582746438E+00 6.230E-06 0.010 -11 -4.1582746427E+00 3.828E-06 0.009 -12 -4.1582746417E+00 1.384E-06 0.009 -13 -4.1582746511E+00 5.091E-07 0.009 -Total number of SCF: 13 +1 -4.1582122957E+00 3.952E-03 0.014 +2 -4.1582275933E+00 3.813E-03 0.012 +3 -4.1582399886E+00 1.555E-03 0.011 +4 -4.1582402637E+00 1.004E-03 0.011 +5 -4.1582404816E+00 4.448E-04 0.011 +6 -4.1582405956E+00 1.316E-04 0.010 +7 -4.1582406131E+00 4.562E-05 0.011 +8 -4.1582406158E+00 1.351E-05 0.010 +9 -4.1582406148E+00 6.919E-06 0.010 +10 -4.1582406113E+00 3.653E-06 0.010 +11 -4.1582406160E+00 1.822E-06 0.009 +12 -4.1582406137E+00 8.247E-07 0.009 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1582746511E+00 (Ha/atom) -Total free energy : -3.3266197209E+01 (Ha) -Band structure energy : 6.6290741728E-01 (Ha) -Exchange correlation energy : -1.2640520303E+01 (Ha) -Self and correction energy : -5.7507577182E+01 (Ha) --Entropy*kb*T : -1.3092683456E-03 (Ha) -Fermi level : 2.1596409409E-01 (Ha) -RMS force : 1.7191056773E-03 (Ha/Bohr) -Maximum force : 1.3752845418E-02 (Ha/Bohr) -Time for force calculation : 0.024 (sec) -Pressure : 2.9007392615E+01 (GPa) -Maximum stress : 3.2333706213E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.232 (sec) +Free energy per atom : -4.1582406137E+00 (Ha/atom) +Total free energy : -3.3265924909E+01 (Ha) +Band structure energy : 6.6966485756E-01 (Ha) +Exchange correlation energy : -1.2642117484E+01 (Ha) +Self and correction energy : -5.7507586751E+01 (Ha) +-Entropy*kb*T : -1.3786821570E-03 (Ha) +Fermi level : 2.1629597126E-01 (Ha) +RMS force : 7.0433909279E-04 (Ha/Bohr) +Maximum force : 5.6347127423E-03 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Pressure : 2.9035221430E+01 (GPa) +Maximum stress : 3.2575321425E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.207 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1580873323E+00 3.009E-02 0.015 -2 -4.1583386478E+00 2.502E-02 0.012 -3 -4.1587086168E+00 7.667E-03 0.011 -4 -4.1587187146E+00 4.852E-03 0.011 -5 -4.1587212125E+00 1.455E-03 0.010 -6 -4.1587215725E+00 5.626E-04 0.010 -7 -4.1587217492E+00 2.077E-04 0.011 -8 -4.1587217722E+00 1.047E-04 0.011 -9 -4.1587217745E+00 5.026E-05 0.010 -10 -4.1587217768E+00 2.654E-05 0.010 -11 -4.1587217777E+00 1.382E-05 0.010 -12 -4.1587217771E+00 5.014E-06 0.010 -13 -4.1587217754E+00 2.373E-06 0.009 -14 -4.1587217758E+00 7.651E-07 0.009 -Total number of SCF: 14 +1 -4.1580201728E+00 1.541E-02 0.014 +2 -4.1578907418E+00 2.007E-02 0.012 +3 -4.1583013406E+00 1.217E-03 0.012 +4 -4.1583018407E+00 8.519E-04 0.011 +5 -4.1583020919E+00 4.600E-04 0.011 +6 -4.1583020894E+00 2.321E-04 0.012 +7 -4.1583021233E+00 7.142E-05 0.010 +8 -4.1583021299E+00 2.025E-05 0.010 +9 -4.1583021300E+00 9.026E-06 0.010 +10 -4.1583021275E+00 4.779E-06 0.010 +11 -4.1583021273E+00 2.865E-06 0.009 +12 -4.1583021301E+00 1.226E-06 0.009 +13 -4.1583021298E+00 4.834E-07 0.009 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1587217758E+00 (Ha/atom) -Total free energy : -3.3269774207E+01 (Ha) -Band structure energy : 6.6147953180E-01 (Ha) -Exchange correlation energy : -1.2643059895E+01 (Ha) -Self and correction energy : -5.7507537505E+01 (Ha) --Entropy*kb*T : -8.4816253054E-04 (Ha) -Fermi level : 2.1559743267E-01 (Ha) -RMS force : 6.8155453715E-03 (Ha/Bohr) -Maximum force : 5.4524362972E-02 (Ha/Bohr) +Free energy per atom : -4.1583021298E+00 (Ha/atom) +Total free energy : -3.3266417038E+01 (Ha) +Band structure energy : 6.4756817300E-01 (Ha) +Exchange correlation energy : -1.2636760609E+01 (Ha) +Self and correction energy : -5.7507560682E+01 (Ha) +-Entropy*kb*T : -1.1985926644E-03 (Ha) +Fermi level : 2.1523058758E-01 (Ha) +RMS force : 1.7465978639E-03 (Ha/Bohr) +Maximum force : 1.3972782911E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 2.9062983110E+01 (GPa) -Maximum stress : 3.1424692682E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.243 (sec) +Pressure : 2.8954016103E+01 (GPa) +Maximum stress : 3.1824435962E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.216 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1587436112E+00 4.137E-02 0.015 -2 -4.1597213400E+00 2.368E-02 0.011 -3 -4.1600377909E+00 3.682E-03 0.012 -4 -4.1600460943E+00 2.199E-03 0.011 -5 -4.1600482494E+00 9.483E-04 0.011 -6 -4.1600484552E+00 4.265E-04 0.010 -7 -4.1600484989E+00 1.525E-04 0.010 -8 -4.1600485114E+00 5.478E-05 0.010 -9 -4.1600485126E+00 2.994E-05 0.010 -10 -4.1600485108E+00 1.426E-05 0.010 -11 -4.1600485045E+00 6.875E-06 0.009 -12 -4.1600485171E+00 3.326E-06 0.009 -13 -4.1600485173E+00 1.093E-06 0.009 -14 -4.1600485126E+00 6.117E-07 0.008 -Total number of SCF: 14 +1 -4.1589524088E+00 1.193E-02 0.015 +2 -4.1590833725E+00 7.411E-03 0.012 +3 -4.1591260385E+00 2.669E-03 0.011 +4 -4.1591277888E+00 1.829E-03 0.011 +5 -4.1591284263E+00 7.173E-04 0.011 +6 -4.1591285722E+00 3.009E-04 0.011 +7 -4.1591286312E+00 8.264E-05 0.011 +8 -4.1591286379E+00 4.507E-05 0.010 +9 -4.1591286354E+00 2.163E-05 0.010 +10 -4.1591286411E+00 1.027E-05 0.010 +11 -4.1591286379E+00 3.805E-06 0.010 +12 -4.1591286348E+00 1.557E-06 0.009 +13 -4.1591286358E+00 5.521E-07 0.009 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1600485126E+00 (Ha/atom) -Total free energy : -3.3280388101E+01 (Ha) -Band structure energy : 6.6862138303E-01 (Ha) -Exchange correlation energy : -1.2649406811E+01 (Ha) -Self and correction energy : -5.7507549035E+01 (Ha) --Entropy*kb*T : -3.3710989534E-04 (Ha) -Fermi level : 2.1534161560E-01 (Ha) -RMS force : 8.5309871418E-03 (Ha/Bohr) -Maximum force : 6.8247897134E-02 (Ha/Bohr) +Free energy per atom : -4.1591286358E+00 (Ha/atom) +Total free energy : -3.3273029086E+01 (Ha) +Band structure energy : 6.5510919694E-01 (Ha) +Exchange correlation energy : -1.2642631802E+01 (Ha) +Self and correction energy : -5.7507515693E+01 (Ha) +-Entropy*kb*T : -6.6885482210E-04 (Ha) +Fermi level : 2.1510656424E-01 (Ha) +RMS force : 6.5778929467E-03 (Ha/Bohr) +Maximum force : 5.2623143573E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.9042073441E+01 (GPa) -Maximum stress : 3.0047522257E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.238 (sec) +Pressure : 2.9008463375E+01 (GPa) +Maximum stress : 3.0815894004E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.217 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1617992113E+00 1.312E-02 0.014 -2 -4.1619211952E+00 5.919E-03 0.011 -3 -4.1619344286E+00 3.403E-03 0.011 -4 -4.1619366731E+00 1.745E-03 0.010 -5 -4.1619371560E+00 7.225E-04 0.011 -6 -4.1619372771E+00 1.856E-04 0.010 -7 -4.1619372940E+00 1.090E-04 0.010 -8 -4.1619372975E+00 4.873E-05 0.010 -9 -4.1619372996E+00 1.975E-05 0.010 -10 -4.1619372990E+00 8.188E-06 0.009 -11 -4.1619372946E+00 3.764E-06 0.009 -12 -4.1619372975E+00 1.795E-06 0.009 -13 -4.1619372997E+00 6.188E-07 0.009 +1 -4.1605433807E+00 1.300E-02 0.014 +2 -4.1607182892E+00 5.985E-03 0.011 +3 -4.1607455690E+00 1.906E-03 0.011 +4 -4.1607471255E+00 1.083E-03 0.011 +5 -4.1607474461E+00 6.144E-04 0.011 +6 -4.1607475518E+00 1.749E-04 0.011 +7 -4.1607475723E+00 6.919E-05 0.011 +8 -4.1607475749E+00 3.406E-05 0.010 +9 -4.1607475757E+00 1.650E-05 0.010 +10 -4.1607475736E+00 6.877E-06 0.010 +11 -4.1607475780E+00 2.877E-06 0.009 +12 -4.1607475738E+00 1.501E-06 0.009 +13 -4.1607475769E+00 4.652E-07 0.010 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1619372997E+00 (Ha/atom) -Total free energy : -3.3295498398E+01 (Ha) -Band structure energy : 6.6672144831E-01 (Ha) -Exchange correlation energy : -1.2654326871E+01 (Ha) -Self and correction energy : -5.7507579228E+01 (Ha) --Entropy*kb*T : -6.4210547965E-05 (Ha) -Fermi level : 2.1437869582E-01 (Ha) -RMS force : 1.0277153319E-02 (Ha/Bohr) -Maximum force : 8.2217226553E-02 (Ha/Bohr) +Free energy per atom : -4.1607475769E+00 (Ha/atom) +Total free energy : -3.3285980616E+01 (Ha) +Band structure energy : 6.5985285788E-01 (Ha) +Exchange correlation energy : -1.2649518874E+01 (Ha) +Self and correction energy : -5.7507562754E+01 (Ha) +-Entropy*kb*T : -1.6852796753E-04 (Ha) +Fermi level : 2.1455015878E-01 (Ha) +RMS force : 9.4445293863E-03 (Ha/Bohr) +Maximum force : 7.5556235090E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 2.9030684553E+01 (GPa) -Maximum stress : 2.9316272701E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.227 (sec) +Pressure : 2.9040823091E+01 (GPa) +Maximum stress : 2.9105392337E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.215 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1640183179E+00 7.929E-03 0.015 -2 -4.1640799511E+00 3.695E-03 0.011 -3 -4.1640852532E+00 2.101E-03 0.010 -4 -4.1640861349E+00 1.239E-03 0.010 -5 -4.1640863101E+00 5.300E-04 0.010 -6 -4.1640863611E+00 1.183E-04 0.010 -7 -4.1640863624E+00 6.610E-05 0.010 -8 -4.1640863665E+00 2.677E-05 0.009 -9 -4.1640863665E+00 9.332E-06 0.009 -10 -4.1640863611E+00 4.664E-06 0.009 -11 -4.1640863643E+00 1.587E-06 0.009 -12 -4.1640863699E+00 5.882E-07 0.008 +1 -4.1626505811E+00 1.120E-02 0.015 +2 -4.1627742264E+00 4.917E-03 0.012 +3 -4.1627846617E+00 3.030E-03 0.011 +4 -4.1627869451E+00 1.570E-03 0.011 +5 -4.1627874523E+00 5.866E-04 0.010 +6 -4.1627875940E+00 1.583E-04 0.011 +7 -4.1627876079E+00 9.267E-05 0.011 +8 -4.1627876149E+00 3.947E-05 0.010 +9 -4.1627876144E+00 1.643E-05 0.010 +10 -4.1627876130E+00 6.681E-06 0.010 +11 -4.1627876090E+00 2.619E-06 0.009 +12 -4.1627876103E+00 9.949E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1640863699E+00 (Ha/atom) -Total free energy : -3.3312690959E+01 (Ha) -Band structure energy : 6.5755875161E-01 (Ha) -Exchange correlation energy : -1.2657024308E+01 (Ha) -Self and correction energy : -5.7507527421E+01 (Ha) --Entropy*kb*T : -1.4451216324E-05 (Ha) -Fermi level : 2.1337957810E-01 (Ha) -RMS force : 1.1127899257E-02 (Ha/Bohr) -Maximum force : 8.9023194054E-02 (Ha/Bohr) +Free energy per atom : -4.1627876103E+00 (Ha/atom) +Total free energy : -3.3302300883E+01 (Ha) +Band structure energy : 6.5756022056E-01 (Ha) +Exchange correlation energy : -1.2654281601E+01 (Ha) +Self and correction energy : -5.7507547646E+01 (Ha) +-Entropy*kb*T : -3.2610192710E-05 (Ha) +Fermi level : 2.1368403088E-01 (Ha) +RMS force : 1.0855636486E-02 (Ha/Bohr) +Maximum force : 8.6845091884E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.8973093843E+01 (GPa) -Maximum stress : 2.9683868687E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.215 (sec) +Pressure : 2.9021321890E+01 (GPa) +Maximum stress : 2.9650861420E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.206 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1663235755E+00 4.590E-03 0.014 -2 -4.1663626588E+00 2.713E-03 0.011 -3 -4.1663658994E+00 1.581E-03 0.010 -4 -4.1663662236E+00 8.130E-04 0.010 -5 -4.1663662564E+00 3.156E-04 0.010 -6 -4.1663662777E+00 7.153E-05 0.010 -7 -4.1663662768E+00 3.341E-05 0.011 -8 -4.1663662791E+00 1.463E-05 0.010 -9 -4.1663662826E+00 7.156E-06 0.009 -10 -4.1663662820E+00 2.910E-06 0.009 -11 -4.1663662708E+00 9.823E-07 0.008 -Total number of SCF: 11 +1 -4.1649779612E+00 5.671E-03 0.015 +2 -4.1650306558E+00 2.682E-03 0.011 +3 -4.1650352396E+00 1.456E-03 0.011 +4 -4.1650359148E+00 8.442E-04 0.011 +5 -4.1650360257E+00 3.685E-04 0.011 +6 -4.1650360564E+00 9.063E-05 0.010 +7 -4.1650360567E+00 4.716E-05 0.010 +8 -4.1650360596E+00 1.854E-05 0.010 +9 -4.1650360598E+00 6.909E-06 0.010 +10 -4.1650360530E+00 2.895E-06 0.009 +11 -4.1650360595E+00 1.084E-06 0.011 +12 -4.1650360605E+00 4.334E-07 0.009 +Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1663662708E+00 (Ha/atom) -Total free energy : -3.3330930166E+01 (Ha) -Band structure energy : 6.4011432574E-01 (Ha) -Exchange correlation energy : -1.2656460131E+01 (Ha) -Self and correction energy : -5.7507562181E+01 (Ha) --Entropy*kb*T : -5.2347512903E-06 (Ha) -Fermi level : 2.1251272116E-01 (Ha) -RMS force : 1.1599830886E-02 (Ha/Bohr) -Maximum force : 9.2798647091E-02 (Ha/Bohr) +Free energy per atom : -4.1650360605E+00 (Ha/atom) +Total free energy : -3.3320288484E+01 (Ha) +Band structure energy : 6.4730066055E-01 (Ha) +Exchange correlation energy : -1.2656335649E+01 (Ha) +Self and correction energy : -5.7507525063E+01 (Ha) +-Entropy*kb*T : -9.2397007767E-06 (Ha) +Fermi level : 2.1290211360E-01 (Ha) +RMS force : 1.1505464858E-02 (Ha/Bohr) +Maximum force : 9.2043718866E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 2.8803491889E+01 (GPa) -Maximum stress : 2.9578945193E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.204 (sec) +Pressure : 2.8920656933E+01 (GPa) +Maximum stress : 2.9823097970E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.205 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1686808619E+00 4.617E-03 0.014 -2 -4.1687164582E+00 3.059E-03 0.010 -3 -4.1687183052E+00 2.073E-03 0.011 -4 -4.1687186162E+00 7.818E-04 0.011 -5 -4.1687186555E+00 1.731E-04 0.010 -6 -4.1687186826E+00 5.178E-05 0.010 -7 -4.1687186843E+00 2.465E-05 0.010 -8 -4.1687186838E+00 1.232E-05 0.010 -9 -4.1687186840E+00 5.142E-06 0.009 -10 -4.1687186834E+00 2.003E-06 0.009 -11 -4.1687186860E+00 6.656E-07 0.009 +1 -4.1673334065E+00 4.019E-03 0.015 +2 -4.1673714638E+00 2.527E-03 0.011 +3 -4.1673738108E+00 1.707E-03 0.011 +4 -4.1673740882E+00 7.007E-04 0.011 +5 -4.1673741510E+00 1.776E-04 0.011 +6 -4.1673741738E+00 5.368E-05 0.010 +7 -4.1673741751E+00 3.147E-05 0.010 +8 -4.1673741748E+00 1.610E-05 0.011 +9 -4.1673741764E+00 5.338E-06 0.009 +10 -4.1673741779E+00 1.894E-06 0.008 +11 -4.1673741770E+00 7.391E-07 0.010 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1687186860E+00 (Ha/atom) -Total free energy : -3.3349749488E+01 (Ha) -Band structure energy : 6.1566737401E-01 (Ha) -Exchange correlation energy : -1.2652268550E+01 (Ha) -Self and correction energy : -5.7507550661E+01 (Ha) --Entropy*kb*T : -2.4151197065E-06 (Ha) -Fermi level : 2.1171412558E-01 (Ha) -RMS force : 1.2017060027E-02 (Ha/Bohr) -Maximum force : 9.6136480218E-02 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.8448907593E+01 (GPa) -Maximum stress : 2.9080028058E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.205 (sec) +Free energy per atom : -4.1673741770E+00 (Ha/atom) +Total free energy : -3.3338993416E+01 (Ha) +Band structure energy : 6.2831327019E-01 (Ha) +Exchange correlation energy : -1.2654618411E+01 (Ha) +Self and correction energy : -5.7507566731E+01 (Ha) +-Entropy*kb*T : -3.6836614397E-06 (Ha) +Fermi level : 2.1210771854E-01 (Ha) +RMS force : 1.1888857486E-02 (Ha/Bohr) +Maximum force : 9.5110859884E-02 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.8675670543E+01 (GPa) +Maximum stress : 2.9530399026E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.194 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1711344760E+00 3.821E-03 0.014 -2 -4.1711666590E+00 2.707E-03 0.010 -3 -4.1711682669E+00 1.754E-03 0.011 -4 -4.1711685397E+00 6.535E-04 0.011 -5 -4.1711685689E+00 2.226E-04 0.011 -6 -4.1711686049E+00 5.568E-05 0.010 -7 -4.1711686087E+00 1.563E-05 0.010 -8 -4.1711686075E+00 1.015E-05 0.010 -9 -4.1711686046E+00 3.890E-06 0.010 -10 -4.1711686120E+00 1.475E-06 0.009 -11 -4.1711686060E+00 4.618E-07 0.009 +1 -4.1697464961E+00 3.487E-03 0.014 +2 -4.1697801526E+00 2.378E-03 0.011 +3 -4.1697818800E+00 1.591E-03 0.011 +4 -4.1697821633E+00 6.108E-04 0.011 +5 -4.1697821929E+00 1.582E-04 0.010 +6 -4.1697822254E+00 4.020E-05 0.010 +7 -4.1697822272E+00 1.656E-05 0.009 +8 -4.1697822236E+00 9.080E-06 0.010 +9 -4.1697822241E+00 3.232E-06 0.009 +10 -4.1697822287E+00 1.283E-06 0.009 +11 -4.1697822259E+00 4.621E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1711686060E+00 (Ha/atom) -Total free energy : -3.3369348848E+01 (Ha) -Band structure energy : 5.8775611405E-01 (Ha) -Exchange correlation energy : -1.2645525707E+01 (Ha) -Self and correction energy : -5.7507529278E+01 (Ha) --Entropy*kb*T : -1.1380834973E-06 (Ha) -Fermi level : 2.1111571224E-01 (Ha) -RMS force : 1.2390957921E-02 (Ha/Bohr) -Maximum force : 9.9127663371E-02 (Ha/Bohr) +Free energy per atom : -4.1697822259E+00 (Ha/atom) +Total free energy : -3.3358257807E+01 (Ha) +Band structure energy : 6.0293168683E-01 (Ha) +Exchange correlation energy : -1.2649403965E+01 (Ha) +Self and correction energy : -5.7507532388E+01 (Ha) +-Entropy*kb*T : -1.7277119507E-06 (Ha) +Fermi level : 2.1140577173E-01 (Ha) +RMS force : 1.2248722062E-02 (Ha/Bohr) +Maximum force : 9.7989776497E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.7907613613E+01 (GPa) -Maximum stress : 2.8345220952E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.206 (sec) +Pressure : 2.8232796616E+01 (GPa) +Maximum stress : 2.8884600432E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1736383406E+00 3.436E-03 0.014 -2 -4.1736689845E+00 2.556E-03 0.010 -3 -4.1736705702E+00 1.653E-03 0.011 -4 -4.1736707625E+00 5.535E-04 0.011 -5 -4.1736708194E+00 2.633E-04 0.010 -6 -4.1736708548E+00 1.265E-04 0.035 -7 -4.1736708656E+00 1.649E-05 0.010 -8 -4.1736708687E+00 9.531E-06 0.010 -9 -4.1736708645E+00 4.975E-06 0.009 -10 -4.1736708662E+00 3.014E-06 0.009 -11 -4.1736708616E+00 9.476E-07 0.009 +1 -4.1722412698E+00 3.220E-03 0.014 +2 -4.1722729137E+00 2.303E-03 0.012 +3 -4.1722744398E+00 1.473E-03 0.010 +4 -4.1722747209E+00 5.100E-04 0.010 +5 -4.1722747606E+00 1.888E-04 0.011 +6 -4.1722747936E+00 5.324E-05 0.010 +7 -4.1722747980E+00 1.262E-05 0.010 +8 -4.1722747975E+00 7.782E-06 0.009 +9 -4.1722747946E+00 2.973E-06 0.010 +10 -4.1722748024E+00 1.250E-06 0.009 +11 -4.1722747904E+00 3.675E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1736708616E+00 (Ha/atom) -Total free energy : -3.3389366893E+01 (Ha) -Band structure energy : 5.5880330715E-01 (Ha) -Exchange correlation energy : -1.2636986563E+01 (Ha) -Self and correction energy : -5.7507596152E+01 (Ha) --Entropy*kb*T : -5.0117054297E-07 (Ha) -Fermi level : 2.1078081565E-01 (Ha) -RMS force : 1.2561959486E-02 (Ha/Bohr) -Maximum force : 1.0049567589E-01 (Ha/Bohr) -Time for force calculation : 0.025 (sec) -Pressure : 2.7212171407E+01 (GPa) -Maximum stress : 2.7494403363E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.230 (sec) +Free energy per atom : -4.1722747904E+00 (Ha/atom) +Total free energy : -3.3378198324E+01 (Ha) +Band structure energy : 5.7474443678E-01 (Ha) +Exchange correlation energy : -1.2641896799E+01 (Ha) +Self and correction energy : -5.7507553636E+01 (Ha) +-Entropy*kb*T : -7.9283388257E-07 (Ha) +Fermi level : 2.1093233416E-01 (Ha) +RMS force : 1.2521417248E-02 (Ha/Bohr) +Maximum force : 1.0017133798E-01 (Ha/Bohr) +Time for force calculation : 0.024 (sec) +Pressure : 2.7617880215E+01 (GPa) +Maximum stress : 2.8059224621E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1761207075E+00 3.358E-03 0.014 -2 -4.1761504845E+00 2.519E-03 0.011 -3 -4.1761520904E+00 1.618E-03 0.011 -4 -4.1761522235E+00 5.594E-04 0.010 -5 -4.1761522824E+00 2.756E-04 0.010 -6 -4.1761523215E+00 1.320E-04 0.010 -7 -4.1761523335E+00 2.253E-05 0.010 -8 -4.1761523311E+00 1.118E-05 0.009 -9 -4.1761523332E+00 4.040E-06 0.009 -10 -4.1761523346E+00 2.667E-06 0.009 -11 -4.1761523286E+00 6.851E-07 0.009 +1 -4.1747392581E+00 2.997E-03 0.014 +2 -4.1747695790E+00 2.223E-03 0.011 +3 -4.1747711233E+00 1.421E-03 0.011 +4 -4.1747713155E+00 4.614E-04 0.011 +5 -4.1747713773E+00 2.224E-04 0.010 +6 -4.1747714127E+00 1.082E-04 0.010 +7 -4.1747714239E+00 1.332E-05 0.010 +8 -4.1747714264E+00 8.167E-06 0.009 +9 -4.1747714245E+00 4.363E-06 0.010 +10 -4.1747714239E+00 3.008E-06 0.009 +11 -4.1747714198E+00 7.461E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1761523286E+00 (Ha/atom) -Total free energy : -3.3409218629E+01 (Ha) -Band structure energy : 5.3014152721E-01 (Ha) -Exchange correlation energy : -1.2627292752E+01 (Ha) -Self and correction energy : -5.7507585773E+01 (Ha) --Entropy*kb*T : -2.1350451918E-07 (Ha) -Fermi level : 2.1065203363E-01 (Ha) -RMS force : 1.2360676947E-02 (Ha/Bohr) -Maximum force : 9.8885415576E-02 (Ha/Bohr) +Free energy per atom : -4.1747714198E+00 (Ha/atom) +Total free energy : -3.3398171358E+01 (Ha) +Band structure energy : 5.4595900979E-01 (Ha) +Exchange correlation energy : -1.2632759547E+01 (Ha) +Self and correction energy : -5.7507608988E+01 (Ha) +-Entropy*kb*T : -3.4297861744E-07 (Ha) +Fermi level : 2.1070272441E-01 (Ha) +RMS force : 1.2531045838E-02 (Ha/Bohr) +Maximum force : 1.0024836671E-01 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.6367719287E+01 (GPa) -Maximum stress : 2.6542805037E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.206 (sec) +Pressure : 2.6855961397E+01 (GPa) +Maximum stress : 2.7137196814E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1785433791E+00 3.285E-03 0.014 -2 -4.1785714080E+00 2.474E-03 0.011 -3 -4.1785729461E+00 1.550E-03 0.011 -4 -4.1785730583E+00 5.472E-04 0.010 -5 -4.1785731278E+00 2.778E-04 0.010 -6 -4.1785731665E+00 1.251E-04 0.010 -7 -4.1785731797E+00 1.761E-05 0.010 -8 -4.1785731773E+00 1.109E-05 0.009 -9 -4.1785731794E+00 3.869E-06 0.010 -10 -4.1785731807E+00 2.916E-06 0.009 -11 -4.1785731762E+00 8.146E-07 0.009 +1 -4.1772083473E+00 2.919E-03 0.014 +2 -4.1772371138E+00 2.191E-03 0.011 +3 -4.1772386493E+00 1.361E-03 0.011 +4 -4.1772387948E+00 4.639E-04 0.011 +5 -4.1772388749E+00 2.445E-04 0.010 +6 -4.1772389187E+00 1.042E-04 0.010 +7 -4.1772389314E+00 1.437E-05 0.009 +8 -4.1772389300E+00 9.283E-06 0.009 +9 -4.1772389319E+00 3.429E-06 0.009 +10 -4.1772389351E+00 2.696E-06 0.009 +11 -4.1772389279E+00 6.447E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1785731762E+00 (Ha/atom) -Total free energy : -3.3428585409E+01 (Ha) -Band structure energy : 5.0233853773E-01 (Ha) -Exchange correlation energy : -1.2617357056E+01 (Ha) -Self and correction energy : -5.7507543502E+01 (Ha) --Entropy*kb*T : -9.6764026675E-08 (Ha) -Fermi level : 2.1068319652E-01 (Ha) -RMS force : 1.1698659370E-02 (Ha/Bohr) -Maximum force : 9.3589274962E-02 (Ha/Bohr) +Free energy per atom : -4.1772389279E+00 (Ha/atom) +Total free energy : -3.3417911423E+01 (Ha) +Band structure energy : 5.1767989028E-01 (Ha) +Exchange correlation energy : -1.2622886216E+01 (Ha) +Self and correction energy : -5.7507556501E+01 (Ha) +-Entropy*kb*T : -1.4802966464E-07 (Ha) +Fermi level : 2.1064634687E-01 (Ha) +RMS force : 1.2131855952E-02 (Ha/Bohr) +Maximum force : 9.7054847612E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 2.5429238591E+01 (GPa) -Maximum stress : 2.5533630339E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.205 (sec) +Pressure : 2.5958044670E+01 (GPa) +Maximum stress : 2.6130415414E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.190 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1807926454E+00 3.813E-03 0.015 -2 -4.1808201267E+00 2.793E-03 0.011 -3 -4.1808215043E+00 1.753E-03 0.010 -4 -4.1808216465E+00 5.082E-04 0.011 -5 -4.1808217236E+00 2.158E-04 0.010 -6 -4.1808217470E+00 1.162E-04 0.010 -7 -4.1808217567E+00 2.480E-05 0.010 -8 -4.1808217558E+00 1.238E-05 0.009 -9 -4.1808217564E+00 4.591E-06 0.009 -10 -4.1808217544E+00 2.046E-06 0.009 -11 -4.1808217464E+00 6.628E-07 0.009 +1 -4.1795717078E+00 3.076E-03 0.013 +2 -4.1795995590E+00 2.274E-03 0.011 +3 -4.1796009640E+00 1.408E-03 0.011 +4 -4.1796011146E+00 4.377E-04 0.010 +5 -4.1796011957E+00 2.046E-04 0.011 +6 -4.1796012276E+00 1.008E-04 0.010 +7 -4.1796012365E+00 1.790E-05 0.010 +8 -4.1796012352E+00 9.267E-06 0.009 +9 -4.1796012355E+00 3.530E-06 0.009 +10 -4.1796012368E+00 2.325E-06 0.009 +11 -4.1796012269E+00 7.271E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1808217464E+00 (Ha/atom) -Total free energy : -3.3446573971E+01 (Ha) -Band structure energy : 4.7505743026E-01 (Ha) -Exchange correlation energy : -1.2607491057E+01 (Ha) -Self and correction energy : -5.7507605558E+01 (Ha) --Entropy*kb*T : -4.9344321998E-08 (Ha) -Fermi level : 2.1090130154E-01 (Ha) -RMS force : 1.0534877029E-02 (Ha/Bohr) -Maximum force : 8.4279016235E-02 (Ha/Bohr) +Free energy per atom : -4.1796012269E+00 (Ha/atom) +Total free energy : -3.3436809815E+01 (Ha) +Band structure energy : 4.9020044904E-01 (Ha) +Exchange correlation energy : -1.2612967536E+01 (Ha) +Self and correction energy : -5.7507560433E+01 (Ha) +-Entropy*kb*T : -7.0921036207E-08 (Ha) +Fermi level : 2.1075154237E-01 (Ha) +RMS force : 1.1244762079E-02 (Ha/Bohr) +Maximum force : 8.9958096634E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.4464591300E+01 (GPa) -Maximum stress : 2.4524411735E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.205 (sec) +Pressure : 2.5001480678E+01 (GPa) +Maximum stress : 2.5102805333E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1827235276E+00 3.945E-03 0.013 -2 -4.1827501541E+00 2.906E-03 0.011 -3 -4.1827514602E+00 1.804E-03 0.011 -4 -4.1827515685E+00 5.150E-04 0.011 -5 -4.1827516832E+00 2.229E-04 0.011 -6 -4.1827517071E+00 1.258E-04 0.010 -7 -4.1827517192E+00 2.678E-05 0.010 -8 -4.1827517166E+00 1.437E-05 0.009 -9 -4.1827517169E+00 6.773E-06 0.010 -10 -4.1827517165E+00 1.885E-06 0.012 -11 -4.1827517089E+00 7.803E-07 0.009 +1 -4.1816923954E+00 3.376E-03 0.014 +2 -4.1817193378E+00 2.477E-03 0.011 +3 -4.1817206558E+00 1.524E-03 0.011 +4 -4.1817208094E+00 4.248E-04 0.011 +5 -4.1817209051E+00 1.841E-04 0.010 +6 -4.1817209280E+00 1.055E-04 0.010 +7 -4.1817209396E+00 2.428E-05 0.010 +8 -4.1817209399E+00 1.142E-05 0.009 +9 -4.1817209389E+00 5.072E-06 0.009 +10 -4.1817209383E+00 1.735E-06 0.010 +11 -4.1817209341E+00 7.976E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1827517089E+00 (Ha/atom) -Total free energy : -3.3462013671E+01 (Ha) -Band structure energy : 4.4817400786E-01 (Ha) -Exchange correlation energy : -1.2597966925E+01 (Ha) -Self and correction energy : -5.7507631693E+01 (Ha) --Entropy*kb*T : -2.6227985729E-08 (Ha) -Fermi level : 2.1143541486E-01 (Ha) -RMS force : 8.8743622488E-03 (Ha/Bohr) -Maximum force : 7.0994897990E-02 (Ha/Bohr) +Free energy per atom : -4.1817209341E+00 (Ha/atom) +Total free energy : -3.3453767473E+01 (Ha) +Band structure energy : 4.6308089916E-01 (Ha) +Exchange correlation energy : -1.2603190450E+01 (Ha) +Self and correction energy : -5.7507635385E+01 (Ha) +-Entropy*kb*T : -3.7372728010E-08 (Ha) +Fermi level : 2.1109095543E-01 (Ha) +RMS force : 9.8604162346E-03 (Ha/Bohr) +Maximum force : 7.8883329876E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) -Pressure : 2.3501786564E+01 (GPa) -Maximum stress : 2.3534771110E+01 (GPa) -Time for stress calculation : 0.047 (sec) -Relax step time : 0.207 (sec) +Pressure : 2.4037762599E+01 (GPa) +Maximum stress : 2.4094994501E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.191 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1842900729E+00 3.957E-03 0.014 -2 -4.1843154521E+00 2.889E-03 0.010 -3 -4.1843166775E+00 1.755E-03 0.010 -4 -4.1843168285E+00 5.039E-04 0.010 -5 -4.1843169236E+00 1.941E-04 0.010 -6 -4.1843169466E+00 9.620E-05 0.010 -7 -4.1843169530E+00 3.195E-05 0.010 -8 -4.1843169532E+00 1.447E-05 0.009 -9 -4.1843169511E+00 9.002E-06 0.009 -10 -4.1843169479E+00 1.919E-06 0.009 -11 -4.1843169467E+00 7.842E-07 0.009 +1 -4.1834684975E+00 3.374E-03 0.013 +2 -4.1834946543E+00 2.471E-03 0.011 +3 -4.1834959244E+00 1.519E-03 0.010 +4 -4.1834960469E+00 4.225E-04 0.011 +5 -4.1834961605E+00 1.773E-04 0.010 +6 -4.1834961845E+00 9.672E-05 0.010 +7 -4.1834961931E+00 2.568E-05 0.011 +8 -4.1834961945E+00 1.229E-05 0.010 +9 -4.1834961924E+00 6.504E-06 0.009 +10 -4.1834961929E+00 1.642E-06 0.009 +11 -4.1834961844E+00 7.078E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1843169467E+00 (Ha/atom) -Total free energy : -3.3474535574E+01 (Ha) -Band structure energy : 4.2144016799E-01 (Ha) -Exchange correlation energy : -1.2589468761E+01 (Ha) -Self and correction energy : -5.7507577805E+01 (Ha) --Entropy*kb*T : -1.3505250489E-08 (Ha) -Fermi level : 2.1240251587E-01 (Ha) -RMS force : 6.7557240725E-03 (Ha/Bohr) -Maximum force : 5.4045792580E-02 (Ha/Bohr) -Time for force calculation : 0.024 (sec) -Pressure : 2.2580146722E+01 (GPa) -Maximum stress : 2.2596552205E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.203 (sec) +Free energy per atom : -4.1834961844E+00 (Ha/atom) +Total free energy : -3.3467969475E+01 (Ha) +Band structure energy : 4.3633128686E-01 (Ha) +Exchange correlation energy : -1.2594048716E+01 (Ha) +Self and correction energy : -5.7507604010E+01 (Ha) +-Entropy*kb*T : -1.9564723178E-08 (Ha) +Fermi level : 2.1180453680E-01 (Ha) +RMS force : 7.9850065796E-03 (Ha/Bohr) +Maximum force : 6.3880052637E-02 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Pressure : 2.3081528683E+01 (GPa) +Maximum stress : 2.3112146947E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1854190758E+00 4.239E-03 0.014 -2 -4.1854442741E+00 3.026E-03 0.010 -3 -4.1854454037E+00 1.867E-03 0.011 -4 -4.1854455593E+00 4.422E-04 0.010 -5 -4.1854456384E+00 1.454E-04 0.010 -6 -4.1854456568E+00 7.706E-05 0.010 -7 -4.1854456556E+00 3.951E-05 0.010 -8 -4.1854456562E+00 1.223E-05 0.009 -9 -4.1854456536E+00 9.285E-06 0.009 -10 -4.1854456553E+00 1.736E-06 0.009 -11 -4.1854456530E+00 1.002E-06 0.009 -12 -4.1854456560E+00 2.354E-07 0.008 -Total number of SCF: 12 +1 -4.1848492763E+00 3.406E-03 0.014 +2 -4.1848744961E+00 2.458E-03 0.011 +3 -4.1848756712E+00 1.495E-03 0.011 +4 -4.1848758359E+00 4.054E-04 0.010 +5 -4.1848759186E+00 1.418E-04 0.010 +6 -4.1848759404E+00 7.236E-05 0.010 +7 -4.1848759413E+00 2.858E-05 0.010 +8 -4.1848759402E+00 1.133E-05 0.011 +9 -4.1848759399E+00 8.358E-06 0.009 +10 -4.1848759371E+00 1.493E-06 0.009 +11 -4.1848759372E+00 6.900E-07 0.009 +Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1854456560E+00 (Ha/atom) -Total free energy : -3.3483565248E+01 (Ha) -Band structure energy : 3.9421131494E-01 (Ha) -Exchange correlation energy : -1.2582299738E+01 (Ha) -Self and correction energy : -5.7507612779E+01 (Ha) --Entropy*kb*T : -7.0985694397E-09 (Ha) -Fermi level : 2.1385009439E-01 (Ha) -RMS force : 4.3092209687E-03 (Ha/Bohr) -Maximum force : 3.4473767749E-02 (Ha/Bohr) -Time for force calculation : 0.024 (sec) -Pressure : 2.1779808874E+01 (GPa) -Maximum stress : 2.1786375671E+01 (GPa) -Time for stress calculation : 0.048 (sec) -Relax step time : 0.212 (sec) +Free energy per atom : -4.1848759372E+00 (Ha/atom) +Total free energy : -3.3479007498E+01 (Ha) +Band structure energy : 4.0946442879E-01 (Ha) +Exchange correlation energy : -1.2586113009E+01 (Ha) +Self and correction energy : -5.7507580575E+01 (Ha) +-Entropy*kb*T : -1.0075261601E-08 (Ha) +Fermi level : 2.1298992402E-01 (Ha) +RMS force : 5.7028842908E-03 (Ha/Bohr) +Maximum force : 4.5623074326E-02 (Ha/Bohr) +Time for force calculation : 0.025 (sec) +Pressure : 2.2207237597E+01 (GPa) +Maximum stress : 2.2221354592E+01 (GPa) +Time for stress calculation : 0.043 (sec) +Relax step time : 0.194 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1859821807E+00 4.265E-03 0.013 -2 -4.1860013585E+00 3.047E-03 0.011 -3 -4.1860020976E+00 1.750E-03 0.010 -4 -4.1860023048E+00 3.684E-04 0.014 -5 -4.1860023685E+00 1.258E-04 0.010 -6 -4.1860023819E+00 6.623E-05 0.010 -7 -4.1860023810E+00 3.580E-05 0.010 -8 -4.1860023814E+00 1.656E-05 0.009 -9 -4.1860023772E+00 8.962E-06 0.010 -10 -4.1860023798E+00 2.089E-06 0.009 -11 -4.1860023807E+00 9.505E-07 0.009 +1 -4.1857555841E+00 3.458E-03 0.014 +2 -4.1857804336E+00 2.469E-03 0.011 +3 -4.1857815403E+00 1.533E-03 0.011 +4 -4.1857816870E+00 3.655E-04 0.011 +5 -4.1857817651E+00 1.192E-04 0.011 +6 -4.1857817833E+00 6.094E-05 0.010 +7 -4.1857817815E+00 3.098E-05 0.010 +8 -4.1857817825E+00 1.725E-05 0.010 +9 -4.1857817767E+00 5.937E-06 0.010 +10 -4.1857817814E+00 1.890E-06 0.009 +11 -4.1857817813E+00 8.157E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1860023807E+00 (Ha/atom) -Total free energy : -3.3488019045E+01 (Ha) -Band structure energy : 3.6971125617E-01 (Ha) -Exchange correlation energy : -1.2577261049E+01 (Ha) -Self and correction energy : -5.7507662533E+01 (Ha) --Entropy*kb*T : -4.2917936375E-09 (Ha) -Fermi level : 2.1548239567E-01 (Ha) -RMS force : 1.9967898689E-03 (Ha/Bohr) -Maximum force : 1.5974318951E-02 (Ha/Bohr) +Free energy per atom : -4.1857817813E+00 (Ha/atom) +Total free energy : -3.3486254250E+01 (Ha) +Band structure energy : 3.8190977192E-01 (Ha) +Exchange correlation energy : -1.2579605039E+01 (Ha) +Self and correction energy : -5.7507647758E+01 (Ha) +-Entropy*kb*T : -5.4515916345E-09 (Ha) +Fermi level : 2.1463273098E-01 (Ha) +RMS force : 3.1571707088E-03 (Ha/Bohr) +Maximum force : 2.5257365671E-02 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.1202900545E+01 (GPa) -Maximum stress : 2.1204783141E+01 (GPa) -Time for stress calculation : 0.049 (sec) -Relax step time : 0.209 (sec) +Pressure : 2.1475543284E+01 (GPa) +Maximum stress : 2.1480274739E+01 (GPa) +Time for stress calculation : 0.041 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1861226780E+00 3.175E-03 0.014 -2 -4.1861366799E+00 2.280E-03 0.011 -3 -4.1861371689E+00 1.291E-03 0.010 -4 -4.1861373156E+00 3.092E-04 0.010 -5 -4.1861373577E+00 1.075E-04 0.010 -6 -4.1861373667E+00 5.478E-05 0.009 -7 -4.1861373678E+00 3.284E-05 0.009 -8 -4.1861373673E+00 1.416E-05 0.009 -9 -4.1861373652E+00 1.320E-05 0.009 -10 -4.1861373647E+00 1.863E-06 0.009 -11 -4.1861373651E+00 6.939E-07 0.009 +1 -4.1860530959E+00 2.314E-03 0.014 +2 -4.1860626481E+00 1.654E-03 0.011 +3 -4.1860630139E+00 9.671E-04 0.010 +4 -4.1860630978E+00 2.139E-04 0.010 +5 -4.1860631326E+00 7.545E-05 0.010 +6 -4.1860631360E+00 4.019E-05 0.010 +7 -4.1860631341E+00 2.140E-05 0.010 +8 -4.1860631359E+00 9.980E-06 0.009 +9 -4.1860631328E+00 3.835E-06 0.009 +10 -4.1860631365E+00 1.271E-06 0.010 +11 -4.1860631364E+00 5.270E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1861373651E+00 (Ha/atom) -Total free energy : -3.3489098921E+01 (Ha) -Band structure energy : 3.4835184443E-01 (Ha) -Exchange correlation energy : -1.2574109826E+01 (Ha) -Self and correction energy : -5.7507626412E+01 (Ha) --Entropy*kb*T : -3.0237973160E-09 (Ha) -Fermi level : 2.1709532131E-01 (Ha) -RMS force : 7.0552401420E-05 (Ha/Bohr) -Maximum force : 5.6441921136E-04 (Ha/Bohr) +Free energy per atom : -4.1860631364E+00 (Ha/atom) +Total free energy : -3.3488505091E+01 (Ha) +Band structure energy : 3.6459825329E-01 (Ha) +Exchange correlation energy : -1.2576387464E+01 (Ha) +Self and correction energy : -5.7507660109E+01 (Ha) +-Entropy*kb*T : -3.9106292373E-09 (Ha) +Fermi level : 2.1585686741E-01 (Ha) +RMS force : 1.5055824776E-03 (Ha/Bohr) +Maximum force : 1.2044659821E-02 (Ha/Bohr) +Time for force calculation : 0.026 (sec) +Pressure : 2.1096609090E+01 (GPa) +Maximum stress : 2.1098228328E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.191 (sec) +=================================================================== + Self Consistent Field (SCF#28) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -4.1861295909E+00 1.958E-03 0.014 +2 -4.1861373043E+00 1.408E-03 0.011 +3 -4.1861375751E+00 8.006E-04 0.010 +4 -4.1861376563E+00 1.993E-04 0.011 +5 -4.1861376838E+00 6.406E-05 0.011 +6 -4.1861376854E+00 3.087E-05 0.010 +7 -4.1861376834E+00 2.006E-05 0.010 +8 -4.1861376853E+00 7.166E-06 0.010 +9 -4.1861376837E+00 6.535E-06 0.010 +10 -4.1861376836E+00 1.531E-06 0.010 +11 -4.1861376800E+00 3.637E-07 0.009 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -4.1861376800E+00 (Ha/atom) +Total free energy : -3.3489101440E+01 (Ha) +Band structure energy : 3.4870315552E-01 (Ha) +Exchange correlation energy : -1.2574151176E+01 (Ha) +Self and correction energy : -5.7507627335E+01 (Ha) +-Entropy*kb*T : -3.0381624368E-09 (Ha) +Fermi level : 2.1706783264E-01 (Ha) +RMS force : 3.6337034739E-05 (Ha/Bohr) +Maximum force : 2.9069627791E-04 (Ha/Bohr) Time for force calculation : 0.025 (sec) -Pressure : 2.0797566986E+01 (GPa) -Maximum stress : 2.0798129481E+01 (GPa) -Time for stress calculation : 0.049 (sec) -Relax step time : 0.202 (sec) +Pressure : 2.0803344186E+01 (GPa) +Maximum stress : 2.0803756384E+01 (GPa) +Time for stress calculation : 0.042 (sec) +Relax step time : 0.195 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -1067,505 +1098,503 @@ CHEB_DEGREE: 20 *************************************************************************** Mesh spacing : 0.414346 (Bohr) =================================================================== - Self Consistent Field (SCF#28) + Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1882377232E+00 7.808E-02 0.015 -2 -4.1912828912E+00 2.515E-02 0.069 -3 -4.1915800563E+00 1.409E-02 0.015 -4 -4.1916753723E+00 6.251E-03 0.011 -5 -4.1916854844E+00 2.328E-03 0.013 -6 -4.1916867449E+00 1.242E-03 0.010 -7 -4.1916871900E+00 3.505E-04 0.011 -8 -4.1916872374E+00 1.394E-04 0.011 -9 -4.1916872361E+00 1.145E-04 0.012 -10 -4.1916872481E+00 2.359E-05 0.011 -11 -4.1916872487E+00 8.043E-06 0.013 -12 -4.1916872473E+00 3.196E-06 0.009 -13 -4.1916872446E+00 1.245E-06 0.009 -14 -4.1916872518E+00 7.377E-07 0.008 +1 -4.1882394062E+00 6.780E-02 0.015 +2 -4.1912864468E+00 2.143E-02 0.012 +3 -4.1915835788E+00 1.198E-02 0.011 +4 -4.1916789240E+00 5.361E-03 0.010 +5 -4.1916890294E+00 1.991E-03 0.011 +6 -4.1916902885E+00 1.056E-03 0.011 +7 -4.1916907341E+00 3.064E-04 0.010 +8 -4.1916907812E+00 1.188E-04 0.010 +9 -4.1916907799E+00 9.739E-05 0.010 +10 -4.1916907920E+00 2.026E-05 0.010 +11 -4.1916907926E+00 6.831E-06 0.010 +12 -4.1916907912E+00 2.722E-06 0.009 +13 -4.1916907885E+00 1.061E-06 0.009 +14 -4.1916907957E+00 6.276E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1916872518E+00 (Ha/atom) -Total free energy : -3.3533498014E+01 (Ha) -Band structure energy : -1.5667842143E+00 (Ha) -Exchange correlation energy : -1.1944728834E+01 (Ha) -Self and correction energy : -5.7507516121E+01 (Ha) --Entropy*kb*T : -1.3488998348E-08 (Ha) -Fermi level : 1.3709001601E-01 (Ha) -RMS force : 1.6502856411E-03 (Ha/Bohr) -Maximum force : 1.3202285128E-02 (Ha/Bohr) +Free energy per atom : -4.1916907957E+00 (Ha/atom) +Total free energy : -3.3533526366E+01 (Ha) +Band structure energy : -1.5664710237E+00 (Ha) +Exchange correlation energy : -1.1944790825E+01 (Ha) +Self and correction energy : -5.7507515680E+01 (Ha) +-Entropy*kb*T : -1.3308237181E-08 (Ha) +Fermi level : 1.3707063553E-01 (Ha) +RMS force : 1.6305350929E-03 (Ha/Bohr) +Maximum force : 1.3044280743E-02 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Pressure : -6.1874848280E+00 (GPa) -Maximum stress : 6.1875959339E+00 (GPa) -Time for stress calculation : 0.032 (sec) -Relax step time : 0.285 (sec) +Pressure : -6.1866390636E+00 (GPa) +Maximum stress : 6.1867210371E+00 (GPa) +Time for stress calculation : 0.028 (sec) +Relax step time : 0.203 (sec) =================================================================== - Self Consistent Field (SCF#29) + Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1916916628E+00 1.881E-03 0.016 -2 -4.1916935670E+00 3.187E-04 0.011 -3 -4.1916936379E+00 1.017E-04 0.010 -4 -4.1916936368E+00 3.337E-05 0.009 -5 -4.1916936519E+00 1.099E-05 0.009 -6 -4.1916936481E+00 5.067E-06 0.009 -7 -4.1916936491E+00 2.459E-06 0.009 -8 -4.1916936470E+00 7.593E-07 0.008 +1 -4.1916950728E+00 1.599E-03 0.014 +2 -4.1916969767E+00 2.712E-04 0.011 +3 -4.1916970476E+00 8.662E-05 0.010 +4 -4.1916970465E+00 2.838E-05 0.010 +5 -4.1916970617E+00 9.358E-06 0.010 +6 -4.1916970578E+00 4.302E-06 0.009 +7 -4.1916970588E+00 2.090E-06 0.009 +8 -4.1916970568E+00 6.459E-07 0.009 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1916936470E+00 (Ha/atom) -Total free energy : -3.3533549176E+01 (Ha) -Band structure energy : -1.5662129747E+00 (Ha) -Exchange correlation energy : -1.1944842391E+01 (Ha) -Self and correction energy : -5.7507515309E+01 (Ha) --Entropy*kb*T : -1.3162742371E-08 (Ha) -Fermi level : 1.3705479795E-01 (Ha) -RMS force : 1.6142261611E-03 (Ha/Bohr) -Maximum force : 1.2913809289E-02 (Ha/Bohr) -Time for force calculation : 0.017 (sec) -Pressure : -6.1858769077E+00 (GPa) -Maximum stress : 6.1859818407E+00 (GPa) -Time for stress calculation : 0.032 (sec) -Relax step time : 0.154 (sec) +Free energy per atom : -4.1916970568E+00 (Ha/atom) +Total free energy : -3.3533576454E+01 (Ha) +Band structure energy : -1.5658998247E+00 (Ha) +Exchange correlation energy : -1.1944904899E+01 (Ha) +Self and correction energy : -5.7507514860E+01 (Ha) +-Entropy*kb*T : -1.2989060640E-08 (Ha) +Fermi level : 1.3703527854E-01 (Ha) +RMS force : 1.5944180710E-03 (Ha/Bohr) +Maximum force : 1.2755344568E-02 (Ha/Bohr) +Time for force calculation : 0.016 (sec) +Pressure : -6.1850016426E+00 (GPa) +Maximum stress : 6.1850778745E+00 (GPa) +Time for stress calculation : 0.028 (sec) +Relax step time : 0.136 (sec) =================================================================== - Self Consistent Field (SCF#30) + Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1907859083E+00 4.210E-02 0.015 -2 -4.1917423532E+00 7.279E-03 0.011 -3 -4.1917800054E+00 2.443E-03 0.011 -4 -4.1917842611E+00 7.561E-04 0.010 -5 -4.1917847901E+00 2.484E-04 0.010 -6 -4.1917848282E+00 1.125E-04 0.010 -7 -4.1917848387E+00 5.474E-05 0.010 -8 -4.1917848377E+00 1.752E-05 0.009 -9 -4.1917848279E+00 7.757E-06 0.009 -10 -4.1917848407E+00 2.912E-06 0.009 -11 -4.1917848397E+00 1.433E-06 0.008 -12 -4.1917848357E+00 5.419E-07 0.008 +1 -4.1908140415E+00 3.533E-02 0.014 +2 -4.1917440898E+00 6.104E-03 0.012 +3 -4.1917807165E+00 2.050E-03 0.010 +4 -4.1917848566E+00 6.339E-04 0.011 +5 -4.1917853712E+00 2.087E-04 0.011 +6 -4.1917854082E+00 9.425E-05 0.010 +7 -4.1917854184E+00 4.588E-05 0.011 +8 -4.1917854174E+00 1.470E-05 0.010 +9 -4.1917854077E+00 6.514E-06 0.009 +10 -4.1917854204E+00 2.440E-06 0.010 +11 -4.1917854193E+00 1.200E-06 0.009 +12 -4.1917854154E+00 4.541E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1917848357E+00 (Ha/atom) -Total free energy : -3.3534278685E+01 (Ha) -Band structure energy : -1.5535502234E+00 (Ha) -Exchange correlation energy : -1.1947628147E+01 (Ha) -Self and correction energy : -5.7507498674E+01 (Ha) --Entropy*kb*T : -8.2979022518E-09 (Ha) -Fermi level : 1.3621074289E-01 (Ha) -RMS force : 7.8526667110E-04 (Ha/Bohr) -Maximum force : 6.2821333688E-03 (Ha/Bohr) +Free energy per atom : -4.1917854154E+00 (Ha/atom) +Total free energy : -3.3534283323E+01 (Ha) +Band structure energy : -1.5534170553E+00 (Ha) +Exchange correlation energy : -1.1947660642E+01 (Ha) +Self and correction energy : -5.7507498551E+01 (Ha) +-Entropy*kb*T : -8.2633849725E-09 (Ha) +Fermi level : 1.3620131727E-01 (Ha) +RMS force : 7.7621021702E-04 (Ha/Bohr) +Maximum force : 6.2096817361E-03 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Pressure : -6.1368311376E+00 (GPa) -Maximum stress : 6.1369194391E+00 (GPa) -Time for stress calculation : 0.032 (sec) -Relax step time : 0.186 (sec) +Pressure : -6.1361499008E+00 (GPa) +Maximum stress : 6.1362153832E+00 (GPa) +Time for stress calculation : 0.028 (sec) +Relax step time : 0.181 (sec) =================================================================== - Self Consistent Field (SCF#31) + Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1917929890E+00 2.406E-02 0.014 -2 -4.1918079304E+00 1.705E-02 0.010 -3 -4.1918147635E+00 1.705E-03 0.010 -4 -4.1918156619E+00 4.329E-04 0.010 -5 -4.1918157416E+00 1.989E-04 0.010 -6 -4.1918157487E+00 1.074E-04 0.010 -7 -4.1918157540E+00 4.314E-05 0.009 -8 -4.1918157499E+00 8.131E-06 0.010 -9 -4.1918157523E+00 2.516E-06 0.009 -10 -4.1918157507E+00 9.963E-07 0.008 +1 -4.1918049292E+00 1.123E-02 0.013 +2 -4.1918131274E+00 7.945E-03 0.010 +3 -4.1918151115E+00 1.394E-03 0.010 +4 -4.1918156978E+00 2.494E-04 0.011 +5 -4.1918157347E+00 1.068E-04 0.010 +6 -4.1918157353E+00 5.507E-05 0.010 +7 -4.1918157412E+00 2.368E-05 0.010 +8 -4.1918157376E+00 4.928E-06 0.010 +9 -4.1918157426E+00 1.390E-06 0.010 +10 -4.1918157398E+00 5.613E-07 0.009 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1918157507E+00 (Ha/atom) -Total free energy : -3.3534526005E+01 (Ha) -Band structure energy : -1.5420043319E+00 (Ha) -Exchange correlation energy : -1.1950747638E+01 (Ha) -Self and correction energy : -5.7507497905E+01 (Ha) --Entropy*kb*T : -6.0370306586E-09 (Ha) -Fermi level : 1.3536131610E-01 (Ha) -RMS force : 2.9732261021E-05 (Ha/Bohr) -Maximum force : 2.3785808817E-04 (Ha/Bohr) +Free energy per atom : -4.1918157398E+00 (Ha/atom) +Total free energy : -3.3534525918E+01 (Ha) +Band structure energy : -1.5420192182E+00 (Ha) +Exchange correlation energy : -1.1950743718E+01 (Ha) +Self and correction energy : -5.7507497894E+01 (Ha) +-Entropy*kb*T : -6.0387897563E-09 (Ha) +Fermi level : 1.3536219232E-01 (Ha) +RMS force : 2.8743511171E-05 (Ha/Bohr) +Maximum force : 2.2994808937E-04 (Ha/Bohr) Time for force calculation : 0.017 (sec) -Pressure : -6.0608983867E+00 (GPa) -Maximum stress : 6.0609394980E+00 (GPa) -Time for stress calculation : 0.032 (sec) -Relax step time : 0.166 (sec) +Pressure : -6.0610121961E+00 (GPa) +Maximum stress : 6.0610438548E+00 (GPa) +Time for stress calculation : 0.028 (sec) +Relax step time : 0.158 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.5632905619366 10.5632905619366 10.5632905619366 +CELL: 10.5633334516876 10.5633334516876 10.5633334516876 CHEB_DEGREE: 20 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.40628 (Bohr) +Mesh spacing : 0.406282 (Bohr) =================================================================== - Self Consistent Field (SCF#32) + Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1884886257E+00 9.315E-02 0.015 -2 -4.1926710220E+00 2.752E-02 0.012 -3 -4.1930651707E+00 1.493E-02 0.011 -4 -4.1931829156E+00 6.355E-03 0.010 -5 -4.1931947406E+00 2.460E-03 0.011 -6 -4.1931955994E+00 8.412E-04 0.011 -7 -4.1931958675E+00 3.079E-04 0.010 -8 -4.1931959090E+00 1.222E-04 0.010 -9 -4.1931959208E+00 7.072E-05 0.010 -10 -4.1931959110E+00 1.714E-05 0.010 -11 -4.1931959167E+00 7.356E-06 0.009 -12 -4.1931959165E+00 2.815E-06 0.009 -13 -4.1931959125E+00 1.285E-06 0.009 -14 -4.1931959173E+00 4.780E-07 0.008 +1 -4.1884887278E+00 8.032E-02 0.014 +2 -4.1926709013E+00 2.344E-02 0.012 +3 -4.1930650344E+00 1.266E-02 0.012 +4 -4.1931827733E+00 5.443E-03 0.011 +5 -4.1931945985E+00 2.100E-03 0.010 +6 -4.1931954573E+00 7.140E-04 0.010 +7 -4.1931957254E+00 2.632E-04 0.011 +8 -4.1931957669E+00 1.062E-04 0.010 +9 -4.1931957787E+00 5.996E-05 0.010 +10 -4.1931957689E+00 1.459E-05 0.010 +11 -4.1931957745E+00 6.232E-06 0.009 +12 -4.1931957744E+00 2.385E-06 0.009 +13 -4.1931957703E+00 1.089E-06 0.010 +14 -4.1931957752E+00 4.053E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931959173E+00 (Ha/atom) -Total free energy : -3.3545567338E+01 (Ha) -Band structure energy : -1.1909409519E+00 (Ha) -Exchange correlation energy : -1.2066395276E+01 (Ha) -Self and correction energy : -5.7507521818E+01 (Ha) --Entropy*kb*T : -4.7754935479E-09 (Ha) -Fermi level : 1.5043782508E-01 (Ha) -RMS force : 3.3650506724E-04 (Ha/Bohr) -Maximum force : 2.6920405379E-03 (Ha/Bohr) +Free energy per atom : -4.1931957752E+00 (Ha/atom) +Total free energy : -3.3545566201E+01 (Ha) +Band structure energy : -1.1910289239E+00 (Ha) +Exchange correlation energy : -1.2066366848E+01 (Ha) +Self and correction energy : -5.7507521816E+01 (Ha) +-Entropy*kb*T : -4.7766639092E-09 (Ha) +Fermi level : 1.5043560579E-01 (Ha) +RMS force : 3.3540512191E-04 (Ha/Bohr) +Maximum force : 2.6832409753E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : -2.9052515245E+00 (GPa) -Maximum stress : 2.9052964624E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.230 (sec) +Pressure : -2.9061551197E+00 (GPa) +Maximum stress : 2.9061882638E+00 (GPa) +Time for stress calculation : 0.037 (sec) +Relax step time : 0.218 (sec) =================================================================== - Self Consistent Field (SCF#33) + Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931951650E+00 1.924E-03 0.014 -2 -4.1931971416E+00 3.242E-04 0.010 -3 -4.1931972193E+00 1.133E-04 0.010 -4 -4.1931972335E+00 3.364E-05 0.010 -5 -4.1931972254E+00 1.103E-05 0.010 -6 -4.1931972287E+00 4.586E-06 0.010 -7 -4.1931972284E+00 2.360E-06 0.009 -8 -4.1931972309E+00 6.396E-07 0.009 +1 -4.1931950193E+00 1.630E-03 0.013 +2 -4.1931969959E+00 2.747E-04 0.010 +3 -4.1931970736E+00 9.606E-05 0.010 +4 -4.1931970877E+00 2.851E-05 0.010 +5 -4.1931970797E+00 9.365E-06 0.010 +6 -4.1931970830E+00 3.887E-06 0.010 +7 -4.1931970826E+00 1.999E-06 0.009 +8 -4.1931970852E+00 5.415E-07 0.009 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1931972309E+00 (Ha/atom) -Total free energy : -3.3545577847E+01 (Ha) -Band structure energy : -1.1915268576E+00 (Ha) -Exchange correlation energy : -1.2066227300E+01 (Ha) -Self and correction energy : -5.7507521930E+01 (Ha) --Entropy*kb*T : -4.8174578845E-09 (Ha) -Fermi level : 1.5047963111E-01 (Ha) -RMS force : 2.9288051367E-04 (Ha/Bohr) -Maximum force : 2.3430441094E-03 (Ha/Bohr) +Free energy per atom : -4.1931970852E+00 (Ha/atom) +Total free energy : -3.3545576681E+01 (Ha) +Band structure energy : -1.1916148414E+00 (Ha) +Exchange correlation energy : -1.2066198899E+01 (Ha) +Self and correction energy : -5.7507521928E+01 (Ha) +-Entropy*kb*T : -4.8186566656E-09 (Ha) +Fermi level : 1.5047741348E-01 (Ha) +RMS force : 2.9178134289E-04 (Ha/Bohr) +Maximum force : 2.3342507432E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : -2.9115105887E+00 (GPa) -Maximum stress : 2.9115558461E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.162 (sec) +Pressure : -2.9124122133E+00 (GPa) +Maximum stress : 2.9124467261E+00 (GPa) +Time for stress calculation : 0.037 (sec) +Relax step time : 0.152 (sec) =================================================================== - Self Consistent Field (SCF#34) + Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1931774395E+00 6.455E-03 0.014 -2 -4.1931997858E+00 1.084E-03 0.011 -3 -4.1932006138E+00 3.768E-04 0.010 -4 -4.1932007179E+00 1.127E-04 0.010 -5 -4.1932007322E+00 3.700E-05 0.010 -6 -4.1932007310E+00 1.540E-05 0.009 -7 -4.1932007282E+00 7.934E-06 0.009 -8 -4.1932007329E+00 2.174E-06 0.009 -9 -4.1932007407E+00 8.585E-07 0.009 +1 -4.1931774458E+00 5.446E-03 0.014 +2 -4.1931996254E+00 9.153E-04 0.011 +3 -4.1932004472E+00 3.182E-04 0.010 +4 -4.1932005506E+00 9.518E-05 0.010 +5 -4.1932005647E+00 3.129E-05 0.009 +6 -4.1932005635E+00 1.301E-05 0.010 +7 -4.1932005608E+00 6.696E-06 0.010 +8 -4.1932005655E+00 1.834E-06 0.009 +9 -4.1932005733E+00 7.244E-07 0.009 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1932007407E+00 (Ha/atom) -Total free energy : -3.3545605926E+01 (Ha) -Band structure energy : -1.1934972490E+00 (Ha) -Exchange correlation energy : -1.2065671201E+01 (Ha) -Self and correction energy : -5.7507522243E+01 (Ha) --Entropy*kb*T : -4.9650315854E-09 (Ha) -Fermi level : 1.5062047467E-01 (Ha) -RMS force : 1.4653614775E-04 (Ha/Bohr) -Maximum force : 1.1722891820E-03 (Ha/Bohr) +Free energy per atom : -4.1932005733E+00 (Ha/atom) +Total free energy : -3.3545604586E+01 (Ha) +Band structure energy : -1.1935778942E+00 (Ha) +Exchange correlation energy : -1.2065644949E+01 (Ha) +Self and correction energy : -5.7507522239E+01 (Ha) +-Entropy*kb*T : -4.9657575219E-09 (Ha) +Fermi level : 1.5061773513E-01 (Ha) +RMS force : 1.4598751937E-04 (Ha/Bohr) +Maximum force : 1.1679001550E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : -2.9321116697E+00 (GPa) -Maximum stress : 2.9321276210E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.174 (sec) +Pressure : -2.9329308242E+00 (GPa) +Maximum stress : 2.9329404500E+00 (GPa) +Time for stress calculation : 0.037 (sec) +Relax step time : 0.161 (sec) =================================================================== - Self Consistent Field (SCF#35) + Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1932026598E+00 2.377E-03 0.013 -2 -4.1932028673E+00 1.689E-03 0.010 -3 -4.1932029044E+00 3.188E-04 0.010 -4 -4.1932029295E+00 3.499E-05 0.010 -5 -4.1932029291E+00 1.912E-05 0.009 -6 -4.1932029295E+00 8.591E-06 0.010 -7 -4.1932029329E+00 5.320E-06 0.009 -8 -4.1932029306E+00 1.094E-06 0.009 -9 -4.1932029329E+00 4.097E-07 0.008 -Total number of SCF: 9 +1 -4.1932024612E+00 2.154E-03 0.013 +2 -4.1932026799E+00 1.531E-03 0.010 +3 -4.1932027238E+00 2.819E-04 0.010 +4 -4.1932027506E+00 3.073E-05 0.010 +5 -4.1932027503E+00 1.691E-05 0.009 +6 -4.1932027508E+00 7.685E-06 0.009 +7 -4.1932027537E+00 4.678E-06 0.009 +8 -4.1932027519E+00 9.065E-07 0.009 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1932029329E+00 (Ha/atom) -Total free energy : -3.3545623463E+01 (Ha) -Band structure energy : -1.1954814304E+00 (Ha) -Exchange correlation energy : -1.2065127785E+01 (Ha) -Self and correction energy : -5.7507522506E+01 (Ha) --Entropy*kb*T : -5.1248931804E-09 (Ha) -Fermi level : 1.5076236140E-01 (Ha) -RMS force : 2.5665955101E-07 (Ha/Bohr) -Maximum force : 2.0532764081E-06 (Ha/Bohr) +Free energy per atom : -4.1932027519E+00 (Ha/atom) +Total free energy : -3.3545622016E+01 (Ha) +Band structure energy : -1.1955547065E+00 (Ha) +Exchange correlation energy : -1.2065103836E+01 (Ha) +Self and correction energy : -5.7507522501E+01 (Ha) +-Entropy*kb*T : -5.1250501807E-09 (Ha) +Fermi level : 1.5075910477E-01 (Ha) +RMS force : 2.5512794762E-07 (Ha/Bohr) +Maximum force : 2.0410235809E-06 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : -2.9519397213E+00 (GPa) -Maximum stress : 2.9519535111E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.170 (sec) +Pressure : -2.9526808427E+00 (GPa) +Maximum stress : 2.9526828759E+00 (GPa) +Time for stress calculation : 0.037 (sec) +Relax step time : 0.152 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.38235583333 10.38235583333 10.38235583333 +CELL: 10.3823531651453 10.3823531651453 10.3823531651453 CHEB_DEGREE: 20 *************************************************************************** Reinitialization *************************************************************************** Mesh spacing : 0.399321 (Bohr) =================================================================== - Self Consistent Field (SCF#36) + Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1879698106E+00 1.013E-01 0.015 -2 -4.1929010373E+00 2.904E-02 0.012 -3 -4.1933544725E+00 1.545E-02 0.011 -4 -4.1934867202E+00 6.487E-03 0.011 -5 -4.1935003369E+00 2.691E-03 0.011 -6 -4.1935011534E+00 9.512E-04 0.011 -7 -4.1935014857E+00 3.385E-04 0.011 -8 -4.1935015359E+00 1.184E-04 0.010 -9 -4.1935015437E+00 7.411E-05 0.010 -10 -4.1935015419E+00 1.477E-05 0.010 -11 -4.1935015447E+00 7.195E-06 0.009 -12 -4.1935015446E+00 3.622E-06 0.009 -13 -4.1935015410E+00 1.244E-06 0.009 -14 -4.1935015459E+00 4.855E-07 0.008 +1 -4.1879697735E+00 8.681E-02 0.015 +2 -4.1929010259E+00 2.466E-02 0.012 +3 -4.1933544657E+00 1.307E-02 0.011 +4 -4.1934867140E+00 5.540E-03 0.011 +5 -4.1935003308E+00 2.287E-03 0.011 +6 -4.1935011473E+00 8.034E-04 0.011 +7 -4.1935014795E+00 2.890E-04 0.010 +8 -4.1935015298E+00 1.027E-04 0.010 +9 -4.1935015376E+00 6.270E-05 0.010 +10 -4.1935015358E+00 1.262E-05 0.010 +11 -4.1935015386E+00 6.075E-06 0.009 +12 -4.1935015385E+00 3.058E-06 0.009 +13 -4.1935015349E+00 1.050E-06 0.009 +14 -4.1935015398E+00 4.101E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935015459E+00 (Ha/atom) -Total free energy : -3.3548012368E+01 (Ha) -Band structure energy : -8.7327893783E-01 (Ha) -Exchange correlation energy : -1.2171296091E+01 (Ha) +Free energy per atom : -4.1935015398E+00 (Ha/atom) +Total free energy : -3.3548012319E+01 (Ha) +Band structure energy : -8.7327308405E-01 (Ha) +Exchange correlation energy : -1.2171297950E+01 (Ha) Self and correction energy : -5.7507543076E+01 (Ha) --Entropy*kb*T : -4.2081335623E-09 (Ha) -Fermi level : 1.6447669192E-01 (Ha) -RMS force : 3.3672977833E-04 (Ha/Bohr) -Maximum force : 2.6938382266E-03 (Ha/Bohr) -Time for force calculation : 0.022 (sec) -Pressure : 6.6383393098E-01 (GPa) -Maximum stress : 2.1299580367E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.232 (sec) +-Entropy*kb*T : -4.2081101923E-09 (Ha) +Fermi level : 1.6447848561E-01 (Ha) +RMS force : 3.3680841484E-04 (Ha/Bohr) +Maximum force : 2.6944673187E-03 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 6.6390830152E-01 (GPa) +Maximum stress : 2.1299508674E+00 (GPa) +Time for stress calculation : 0.037 (sec) +Relax step time : 0.221 (sec) =================================================================== - Self Consistent Field (SCF#37) + Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935015090E+00 1.963E-03 0.013 -2 -4.1935035729E+00 3.142E-04 0.011 -3 -4.1935036454E+00 1.124E-04 0.010 -4 -4.1935036601E+00 3.290E-05 0.010 -5 -4.1935036531E+00 1.081E-05 0.009 -6 -4.1935036551E+00 4.336E-06 0.009 -7 -4.1935036554E+00 2.247E-06 0.009 -8 -4.1935036622E+00 4.814E-07 0.009 +1 -4.1935015033E+00 1.658E-03 0.013 +2 -4.1935035672E+00 2.654E-04 0.010 +3 -4.1935036397E+00 9.500E-05 0.011 +4 -4.1935036544E+00 2.780E-05 0.010 +5 -4.1935036474E+00 9.151E-06 0.010 +6 -4.1935036494E+00 3.661E-06 0.009 +7 -4.1935036498E+00 1.897E-06 0.009 +8 -4.1935036565E+00 4.066E-07 0.008 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935036622E+00 (Ha/atom) -Total free energy : -3.3548029297E+01 (Ha) -Band structure energy : -8.7391128116E-01 (Ha) -Exchange correlation energy : -1.2171133056E+01 (Ha) +Free energy per atom : -4.1935036565E+00 (Ha/atom) +Total free energy : -3.3548029252E+01 (Ha) +Band structure energy : -8.7390542670E-01 (Ha) +Exchange correlation energy : -1.2171134914E+01 (Ha) Self and correction energy : -5.7507543214E+01 (Ha) --Entropy*kb*T : -4.2315076637E-09 (Ha) -Fermi level : 1.6452045301E-01 (Ha) -RMS force : 2.8871444678E-04 (Ha/Bohr) -Maximum force : 2.3097155743E-03 (Ha/Bohr) +-Entropy*kb*T : -4.2314830887E-09 (Ha) +Fermi level : 1.6452223702E-01 (Ha) +RMS force : 2.8879300203E-04 (Ha/Bohr) +Maximum force : 2.3103440162E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : 6.5624960124E-01 (GPa) -Maximum stress : 2.1324565147E+00 (GPa) -Time for stress calculation : 0.044 (sec) -Relax step time : 0.162 (sec) +Pressure : 6.5632383201E-01 (GPa) +Maximum stress : 2.1324498699E+00 (GPa) +Time for stress calculation : 0.038 (sec) +Relax step time : 0.151 (sec) =================================================================== - Self Consistent Field (SCF#38) + Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1934896062E+00 5.903E-03 0.014 -2 -4.1935083359E+00 9.414E-04 0.011 -3 -4.1935089642E+00 3.352E-04 0.010 -4 -4.1935090488E+00 9.870E-05 0.010 -5 -4.1935090579E+00 3.250E-05 0.009 -6 -4.1935090590E+00 1.306E-05 0.010 -7 -4.1935090575E+00 6.767E-06 0.009 -8 -4.1935090594E+00 1.488E-06 0.009 -9 -4.1935090687E+00 6.617E-07 0.009 +1 -4.1934895921E+00 4.985E-03 0.016 +2 -4.1935083320E+00 7.955E-04 0.011 +3 -4.1935089605E+00 2.833E-04 0.011 +4 -4.1935090452E+00 8.342E-05 0.011 +5 -4.1935090544E+00 2.751E-05 0.010 +6 -4.1935090554E+00 1.103E-05 0.039 +7 -4.1935090539E+00 5.716E-06 0.009 +8 -4.1935090558E+00 1.256E-06 0.009 +9 -4.1935090651E+00 5.589E-07 0.009 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935090687E+00 (Ha/atom) -Total free energy : -3.3548072550E+01 (Ha) -Band structure energy : -8.7581569976E-01 (Ha) -Exchange correlation energy : -1.2170650455E+01 (Ha) +Free energy per atom : -4.1935090651E+00 (Ha/atom) +Total free energy : -3.3548072521E+01 (Ha) +Band structure energy : -8.7581035979E-01 (Ha) +Exchange correlation energy : -1.2170652179E+01 (Ha) Self and correction energy : -5.7507543357E+01 (Ha) --Entropy*kb*T : -4.3050842924E-09 (Ha) -Fermi level : 1.6465252449E-01 (Ha) -RMS force : 1.4448221399E-04 (Ha/Bohr) -Maximum force : 1.1558577119E-03 (Ha/Bohr) +-Entropy*kb*T : -4.3050773586E-09 (Ha) +Fermi level : 1.6465431414E-01 (Ha) +RMS force : 1.4452154200E-04 (Ha/Bohr) +Maximum force : 1.1561723360E-03 (Ha/Bohr) Time for force calculation : 0.022 (sec) -Pressure : 6.3375129508E-01 (GPa) -Maximum stress : 2.1396434674E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.174 (sec) +Pressure : 6.3381915157E-01 (GPa) +Maximum stress : 2.1396402790E+00 (GPa) +Time for stress calculation : 0.038 (sec) +Relax step time : 0.194 (sec) =================================================================== - Self Consistent Field (SCF#39) + Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1935122796E+00 5.478E-03 0.014 -2 -4.1935125069E+00 3.911E-03 0.010 -3 -4.1935125938E+00 1.971E-04 0.010 -4 -4.1935126144E+00 6.105E-05 0.010 -5 -4.1935126174E+00 3.697E-05 0.009 -6 -4.1935126126E+00 1.470E-05 0.009 -7 -4.1935126113E+00 3.642E-06 0.009 -8 -4.1935126142E+00 1.069E-06 0.009 -9 -4.1935126112E+00 4.127E-07 0.009 -Total number of SCF: 9 +1 -4.1935122698E+00 4.705E-03 0.013 +2 -4.1935125002E+00 3.359E-03 0.011 +3 -4.1935125912E+00 1.672E-04 0.011 +4 -4.1935126120E+00 5.221E-05 0.010 +5 -4.1935126151E+00 3.164E-05 0.009 +6 -4.1935126102E+00 1.247E-05 0.010 +7 -4.1935126088E+00 3.077E-06 0.009 +8 -4.1935126117E+00 9.096E-07 0.009 +Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935126112E+00 (Ha/atom) -Total free energy : -3.3548100890E+01 (Ha) -Band structure energy : -8.7772740628E-01 (Ha) -Exchange correlation energy : -1.2170176747E+01 (Ha) -Self and correction energy : -5.7507543008E+01 (Ha) --Entropy*kb*T : -4.3854070765E-09 (Ha) -Fermi level : 1.6478557859E-01 (Ha) -RMS force : 1.4457471748E-07 (Ha/Bohr) -Maximum force : 1.1565977398E-06 (Ha/Bohr) -Time for force calculation : 0.022 (sec) -Pressure : 6.1177973345E-01 (GPa) -Maximum stress : 2.1462590364E+00 (GPa) -Time for stress calculation : 0.043 (sec) -Relax step time : 0.172 (sec) +Free energy per atom : -4.1935126117E+00 (Ha/atom) +Total free energy : -3.3548100894E+01 (Ha) +Band structure energy : -8.7772205189E-01 (Ha) +Exchange correlation energy : -1.2170178540E+01 (Ha) +Self and correction energy : -5.7507543009E+01 (Ha) +-Entropy*kb*T : -4.3854106644E-09 (Ha) +Fermi level : 1.6478734825E-01 (Ha) +RMS force : 8.8501829549E-08 (Ha/Bohr) +Maximum force : 7.0801463640E-07 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : 6.1184412285E-01 (GPa) +Maximum stress : 2.1463054960E+00 (GPa) +Time for stress calculation : 0.038 (sec) +Relax step time : 0.154 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4138654164789 10.4138654164789 10.4138654164789 +CELL: 10.4138670009833 10.4138670009833 10.4138670009833 CHEB_DEGREE: 20 *************************************************************************** Reinitialization *************************************************************************** Mesh spacing : 0.400533 (Bohr) =================================================================== - Self Consistent Field (SCF#40) + Self Consistent Field (SCF#41) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1882660191E+00 9.857E-02 0.015 -2 -4.1929597363E+00 2.844E-02 0.012 -3 -4.1933853086E+00 1.529E-02 0.011 -4 -4.1935125273E+00 6.468E-03 0.011 -5 -4.1935256807E+00 2.622E-03 0.011 -6 -4.1935264790E+00 9.738E-04 0.011 -7 -4.1935268313E+00 3.431E-04 0.010 -8 -4.1935268826E+00 1.230E-04 0.010 -9 -4.1935268915E+00 8.200E-05 0.010 -10 -4.1935268903E+00 1.561E-05 0.010 -11 -4.1935268938E+00 7.445E-06 0.009 -12 -4.1935268934E+00 3.737E-06 0.009 -13 -4.1935268903E+00 1.311E-06 0.009 -14 -4.1935268943E+00 5.126E-07 0.009 +1 -4.1882660238E+00 8.460E-02 0.015 +2 -4.1929597368E+00 2.418E-02 0.012 +3 -4.1933853088E+00 1.293E-02 0.011 +4 -4.1935125273E+00 5.524E-03 0.011 +5 -4.1935256807E+00 2.230E-03 0.011 +6 -4.1935264790E+00 8.231E-04 0.011 +7 -4.1935268313E+00 2.925E-04 0.011 +8 -4.1935268826E+00 1.071E-04 0.010 +9 -4.1935268915E+00 6.942E-05 0.011 +10 -4.1935268904E+00 1.336E-05 0.010 +11 -4.1935268938E+00 6.290E-06 0.009 +12 -4.1935268935E+00 3.158E-06 0.011 +13 -4.1935268903E+00 1.108E-06 0.009 +14 -4.1935268944E+00 4.333E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935268943E+00 (Ha/atom) +Free energy per atom : -4.1935268944E+00 (Ha/atom) Total free energy : -3.3548215155E+01 (Ha) -Band structure energy : -9.3518225106E-01 (Ha) -Exchange correlation energy : -1.2151250833E+01 (Ha) +Band structure energy : -9.3518519393E-01 (Ha) +Exchange correlation energy : -1.2151249869E+01 (Ha) Self and correction energy : -5.7507536648E+01 (Ha) --Entropy*kb*T : -4.5611150273E-09 (Ha) -Fermi level : 1.6234719634E-01 (Ha) -RMS force : 6.0507000817E-05 (Ha/Bohr) -Maximum force : 4.8405600653E-04 (Ha/Bohr) +-Entropy*kb*T : -4.5611286599E-09 (Ha) +Fermi level : 1.6234714680E-01 (Ha) +RMS force : 6.0515102947E-05 (Ha/Bohr) +Maximum force : 4.8412082358E-04 (Ha/Bohr) Time for force calculation : 0.023 (sec) -Pressure : -8.2139294341E-02 (GPa) -Maximum stress : 2.1435610994E+00 (GPa) -Time for stress calculation : 0.044 (sec) -Relax step time : 0.234 (sec) +Pressure : -8.2174187862E-02 (GPa) +Maximum stress : 2.1435609350E+00 (GPa) +Time for stress calculation : 0.038 (sec) +Relax step time : 0.223 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 10.4101455680286 10.4101455680286 10.4101455680286 +CELL: 10.4101456034527 10.4101456034527 10.4101456034527 CHEB_DEGREE: 20 *************************************************************************** Reinitialization *************************************************************************** Mesh spacing : 0.40039 (Bohr) =================================================================== - Self Consistent Field (SCF#41) + Self Consistent Field (SCF#42) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.1882394427E+00 9.883E-02 0.015 -2 -4.1929556450E+00 2.851E-02 0.011 -3 -4.1933846694E+00 1.531E-02 0.011 -4 -4.1935123346E+00 6.476E-03 0.011 -5 -4.1935255641E+00 2.633E-03 0.011 -6 -4.1935263680E+00 9.645E-04 0.011 -7 -4.1935267132E+00 3.410E-04 0.010 -8 -4.1935267641E+00 1.219E-04 0.010 -9 -4.1935267726E+00 8.099E-05 0.010 -10 -4.1935267713E+00 1.546E-05 0.010 -11 -4.1935267748E+00 7.404E-06 0.009 -12 -4.1935267744E+00 3.721E-06 0.013 -13 -4.1935267711E+00 1.304E-06 0.009 -14 -4.1935267754E+00 5.120E-07 0.008 +1 -4.1882394427E+00 8.480E-02 0.014 +2 -4.1929556449E+00 2.424E-02 0.011 +3 -4.1933846695E+00 1.295E-02 0.011 +4 -4.1935123346E+00 5.530E-03 0.011 +5 -4.1935255641E+00 2.239E-03 0.011 +6 -4.1935263680E+00 8.152E-04 0.011 +7 -4.1935267133E+00 2.908E-04 0.010 +8 -4.1935267642E+00 1.060E-04 0.010 +9 -4.1935267727E+00 6.855E-05 0.010 +10 -4.1935267714E+00 1.323E-05 0.011 +11 -4.1935267748E+00 6.255E-06 0.009 +12 -4.1935267745E+00 3.144E-06 0.009 +13 -4.1935267712E+00 1.102E-06 0.009 +14 -4.1935267755E+00 4.328E-07 0.009 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.1935267754E+00 (Ha/atom) -Total free energy : -3.3548214203E+01 (Ha) -Band structure energy : -9.2843059601E-01 (Ha) -Exchange correlation energy : -1.2153475349E+01 (Ha) +Free energy per atom : -4.1935267755E+00 (Ha/atom) +Total free energy : -3.3548214204E+01 (Ha) +Band structure energy : -9.2843072910E-01 (Ha) +Exchange correlation energy : -1.2153475311E+01 (Ha) Self and correction energy : -5.7507537372E+01 (Ha) --Entropy*kb*T : -4.5399673807E-09 (Ha) -Fermi level : 1.6263405450E-01 (Ha) -RMS force : 5.3502985941E-05 (Ha/Bohr) -Maximum force : 4.2802388753E-04 (Ha/Bohr) -Time for force calculation : 0.022 (sec) -Pressure : -1.7504437285E-03 (GPa) -Maximum stress : 2.1439232304E+00 (GPa) -Time for stress calculation : 0.044 (sec) -Relax step time : 0.235 (sec) +-Entropy*kb*T : -4.5400021896E-09 (Ha) +Fermi level : 1.6263568152E-01 (Ha) +RMS force : 5.3508190221E-05 (Ha/Bohr) +Maximum force : 4.2806552177E-04 (Ha/Bohr) +Time for force calculation : 0.023 (sec) +Pressure : -1.7494031794E-03 (GPa) +Maximum stress : 2.1439232210E+00 (GPa) +Time for stress calculation : 0.039 (sec) +Relax step time : 0.222 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 9.401 sec +Total walltime : 8.811 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/high_accuracy/Si8_kpt.refout b/tests/Si8_kpt/high_accuracy/Si8_kpt.refout index 8e3484e0..2081013e 100644 --- a/tests/Si8_kpt/high_accuracy/Si8_kpt.refout +++ b/tests/Si8_kpt/high_accuracy/Si8_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:03:51 2023 * +* Start time: Tue Sep 5 13:40:38 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.160000000000000 5.160000000000000 5.160000000000000 0.000000000000000 5.160000000000000 Volume: 2.7477619200E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -77,53 +79,54 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 1.33 GB -Estimated memory per processor : 14.22 MB +Estimated total memory usage : 1.58 GB +Estimated memory per processor : 16.87 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.0525231101E+00 4.650E-02 6.303 -2 -4.1864421202E+00 2.403E-02 1.629 -3 -4.2084508761E+00 1.960E-02 1.644 -4 -4.2128733429E+00 1.031E-02 1.601 -5 -4.2139254937E+00 3.413E-03 1.628 -6 -4.2142136914E+00 1.719E-03 1.586 -7 -4.2142938867E+00 1.572E-03 1.576 -8 -4.2143173858E+00 4.683E-04 1.595 -9 -4.2143234666E+00 4.547E-04 1.553 -10 -4.2143251341E+00 3.081E-04 1.558 -11 -4.2143256100E+00 4.849E-05 1.573 -12 -4.2143257208E+00 2.998E-05 1.525 -13 -4.2143257482E+00 8.207E-06 1.519 -14 -4.2143257536E+00 3.257E-06 1.517 -15 -4.2143257542E+00 4.166E-06 1.526 -16 -4.2143257548E+00 2.766E-06 1.503 -17 -4.2143257600E+00 1.771E-06 1.472 -18 -4.2143257570E+00 5.760E-07 1.502 +1 -4.0525231101E+00 4.110E-02 5.634 +2 -4.1864421202E+00 2.058E-02 1.507 +3 -4.2084508761E+00 1.652E-02 1.448 +4 -4.2128733429E+00 8.712E-03 1.418 +5 -4.2139254937E+00 2.981E-03 1.422 +6 -4.2142136914E+00 1.449E-03 1.427 +7 -4.2142938867E+00 1.325E-03 1.431 +8 -4.2143173858E+00 3.953E-04 1.425 +9 -4.2143234666E+00 3.847E-04 1.472 +10 -4.2143251341E+00 2.597E-04 1.393 +11 -4.2143256100E+00 4.171E-05 1.406 +12 -4.2143257208E+00 2.529E-05 1.382 +13 -4.2143257482E+00 6.990E-06 1.383 +14 -4.2143257536E+00 2.747E-06 1.368 +15 -4.2143257542E+00 3.511E-06 1.395 +16 -4.2143257548E+00 2.331E-06 1.382 +17 -4.2143257600E+00 1.493E-06 1.350 +18 -4.2143257570E+00 4.857E-07 1.339 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.2143257570E+00 (Ha/atom) Total free energy : -8.4286515140E+00 (Ha) -Band structure energy : -2.1804247748E-01 (Ha) +Band structure energy : -2.1804247747E-01 (Ha) Exchange correlation energy : -3.0621849672E+00 (Ha) Self and correction energy : -1.4376986832E+01 (Ha) --Entropy*kb*T : -7.9679923875E-12 (Ha) -Fermi level : 1.9551246975E-01 (Ha) -RMS force : 2.2351198529E-02 (Ha/Bohr) -Maximum force : 2.2351198529E-02 (Ha/Bohr) -Time for force calculation : 0.083 (sec) -Pressure : 1.5028634776E+00 (GPa) -Maximum stress : 5.0827665013E+00 (GPa) -Time for stress calculation : 0.202 (sec) +-Entropy*kb*T : -7.9680852034E-12 (Ha) +Fermi level : 1.9551248192E-01 (Ha) +RMS force : 2.2351198535E-02 (Ha/Bohr) +Maximum force : 2.2351198535E-02 (Ha/Bohr) +Time for force calculation : 0.074 (sec) +Pressure : 1.5028634768E+00 (GPa) +Maximum stress : 5.0827665032E+00 (GPa) +Time for stress calculation : 0.158 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 34.441 sec +Total walltime : 30.706 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/high_accuracy/Si8_kpt.refstatic b/tests/Si8_kpt/high_accuracy/Si8_kpt.refstatic index dcdbdd98..8110e64e 100644 --- a/tests/Si8_kpt/high_accuracy/Si8_kpt.refstatic +++ b/tests/Si8_kpt/high_accuracy/Si8_kpt.refstatic @@ -1,8 +1,8 @@ -Total free energy (Ha): -8.428651513961110E+00 +Total free energy (Ha): -8.428651513962315E+00 Atomic forces (Ha/Bohr): - -1.2225958838E-02 -1.2889751707E-02 -1.3563049329E-02 - 1.2225958838E-02 1.2889751707E-02 1.3563049329E-02 + -1.2225958840E-02 -1.2889751711E-02 -1.3563049334E-02 + 1.2225958840E-02 1.2889751711E-02 1.3563049334E-02 Stress (GPa): - -1.5160294067E+00 4.8860531194E+00 4.9850719863E+00 - 4.8860531194E+00 -1.5031950805E+00 5.0827665013E+00 - 4.9850719863E+00 5.0827665013E+00 -1.4893659456E+00 + -1.5160294053E+00 4.8860531188E+00 4.9850719863E+00 + 4.8860531188E+00 -1.5031950799E+00 5.0827665032E+00 + 4.9850719863E+00 5.0827665032E+00 -1.4893659453E+00 diff --git a/tests/Si8_kpt/standard/Si8_kpt.refout b/tests/Si8_kpt/standard/Si8_kpt.refout index 0a1d7c68..1516cdeb 100644 --- a/tests/Si8_kpt/standard/Si8_kpt.refout +++ b/tests/Si8_kpt/standard/Si8_kpt.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:18:56 2023 * +* Start time: Tue Sep 5 11:54:32 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.160000000000000 5.160000000000000 5.160000000000000 0.000000000000000 5.160000000000000 Volume: 2.7477619200E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -77,46 +79,47 @@ Total number of atoms : 2 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.0855 Pseudocharge radii of atom type 1 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 1 : 2 -Estimated total memory usage : 177.77 MB -Estimated memory per processor : 3.70 MB +Estimated total memory usage : 210.86 MB +Estimated memory per processor : 4.39 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.2073368049E+00 2.984E-02 1.208 -2 -4.2137207871E+00 1.926E-02 0.310 -3 -4.2142989844E+00 5.229E-03 0.318 -4 -4.2143222563E+00 2.814E-03 0.305 -5 -4.2143245792E+00 6.907E-04 0.306 -6 -4.2143249047E+00 2.269E-04 0.299 -7 -4.2143249434E+00 8.176E-05 0.301 -8 -4.2143249401E+00 2.251E-05 0.293 -9 -4.2143249524E+00 3.659E-06 0.293 -10 -4.2143249387E+00 1.628E-06 0.287 -11 -4.2143249525E+00 5.593E-07 0.284 +1 -4.2073368049E+00 3.088E-02 1.072 +2 -4.2137207871E+00 1.625E-02 0.279 +3 -4.2142989844E+00 4.707E-03 0.277 +4 -4.2143222563E+00 2.393E-03 0.273 +5 -4.2143245792E+00 5.825E-04 0.273 +6 -4.2143249047E+00 1.922E-04 0.269 +7 -4.2143249434E+00 6.938E-05 0.267 +8 -4.2143249401E+00 1.937E-05 0.264 +9 -4.2143249524E+00 3.244E-06 0.263 +10 -4.2143249387E+00 1.392E-06 0.257 +11 -4.2143249525E+00 4.822E-07 0.258 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -4.2143249525E+00 (Ha/atom) Total free energy : -8.4286499051E+00 (Ha) -Band structure energy : -2.1804273636E-01 (Ha) +Band structure energy : -2.1804273637E-01 (Ha) Exchange correlation energy : -3.0621837601E+00 (Ha) Self and correction energy : -1.4376989383E+01 (Ha) --Entropy*kb*T : -1.2962934881E-11 (Ha) -Fermi level : 1.5482638584E-01 (Ha) -RMS force : 2.2353371418E-02 (Ha/Bohr) -Maximum force : 2.2353371418E-02 (Ha/Bohr) -Time for force calculation : 0.047 (sec) -Pressure : 1.5035327583E+00 (GPa) -Maximum stress : 5.0816897946E+00 (GPa) -Time for stress calculation : 0.125 (sec) +-Entropy*kb*T : -1.3520129854E-11 (Ha) +Fermi level : 1.5478231109E-01 (Ha) +RMS force : 2.2353371417E-02 (Ha/Bohr) +Maximum force : 2.2353371417E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 1.5035327573E+00 (GPa) +Maximum stress : 5.0816897942E+00 (GPa) +Time for stress calculation : 0.092 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.947 sec +Total walltime : 4.059 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Si8_kpt/standard/Si8_kpt.refstatic b/tests/Si8_kpt/standard/Si8_kpt.refstatic index 61667da7..6532523d 100644 --- a/tests/Si8_kpt/standard/Si8_kpt.refstatic +++ b/tests/Si8_kpt/standard/Si8_kpt.refstatic @@ -1,8 +1,8 @@ -Total free energy (Ha): -8.428649905090799E+00 +Total free energy (Ha): -8.428649905088079E+00 Atomic forces (Ha/Bohr): - -1.2227355987E-02 -1.2890917608E-02 -1.3564262697E-02 - 1.2227355987E-02 1.2890917608E-02 1.3564262697E-02 + -1.2227355988E-02 -1.2890917608E-02 -1.3564262697E-02 + 1.2227355988E-02 1.2890917608E-02 1.3564262697E-02 Stress (GPa): - -1.5166519353E+00 4.8851149334E+00 4.9841247419E+00 - 4.8851149334E+00 -1.5038729725E+00 5.0816897946E+00 - 4.9841247419E+00 5.0816897946E+00 -1.4900733669E+00 + -1.5166519343E+00 4.8851149330E+00 4.9841247416E+00 + 4.8851149330E+00 -1.5038729716E+00 5.0816897942E+00 + 4.9841247416E+00 5.0816897942E+00 -1.4900733661E+00 diff --git a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt index a548546e..91261867 100644 --- a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt +++ b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -4.054726981998557E+01 +:E(Ha): -4.054726981998455E+01 :R(Bohr): 2.152115758000000 2.152115758000000 6.208026224999999 2.069342075000000 6.208026224999999 2.069342075000000 @@ -10,14 +10,14 @@ 4.138684150000000 0.000000000000000 4.138684150000000 4.221457833000000 4.221457833000000 0.000000000000000 :F(Ha/Bohr): - -0.013149914999917 -0.013150122680990 0.000276858192494 - -0.000992505088686 0.006802532734425 0.000641342379263 - 0.006802721748648 -0.000992644819275 0.000641332957560 - 0.009157834735757 0.009157628690780 -0.002572368135348 - 0.001047660327113 0.001047648060502 -0.000651954490214 - -0.000296984203714 -0.003153939475940 -0.000514201086358 - -0.003154396190012 -0.000296888531901 -0.000514024926580 - 0.000585583670811 0.000585786022400 0.002693015109184 + -0.013149915000810 -0.013150122681909 0.000276858192561 + -0.000992505089282 0.006802532734995 0.000641342379193 + 0.006802721749283 -0.000992644819772 0.000641332957377 + 0.009157834736571 0.009157628691558 -0.002572368135237 + 0.001047660327456 0.001047648061019 -0.000651954490987 + -0.000296984203957 -0.003153939476511 -0.000514201086926 + -0.003154396190495 -0.000296888531628 -0.000514024926622 + 0.000585583671235 0.000585786022248 0.002693015110641 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -25,29 +25,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.8945836463E+00 -4.2145052753E-01 1.7623063194E-01 - -4.2145052753E-01 -8.8945777699E+00 1.7623601016E-01 - 1.7623063194E-01 1.7623601016E-01 -8.9868703443E+00 + -8.8945836463E+00 -4.2145052752E-01 1.7623063194E-01 + -4.2145052752E-01 -8.8945777699E+00 1.7623601015E-01 + 1.7623063194E-01 1.7623601015E-01 -8.9868703443E+00 :RELAXSTEP: 2 -:E(Ha): -4.054741156718924E+01 +:E(Ha): -4.054741156718910E+01 :R(Bohr): - 2.149530422779468 2.149530381948391 6.208080656624550 - 2.069146943825209 6.209363634973162 2.069468165932264 - 6.209363672134248 2.069146916353517 2.069468164079912 - 6.209826698439281 6.209826657929868 6.207520485309626 - 0.000205974954428 0.000205972542754 8.277240122676742 - 8.277309911506856 4.138064070645067 4.138583055644713 - 4.138063980852929 8.277309930316385 4.138583090278554 - 4.221572961507578 4.221573001290853 0.000529459453635 + 2.149530422779518 2.149530381948436 6.208080656624558 + 2.069146943825109 6.209363634973157 2.069468165932239 + 6.209363672134256 2.069146916353436 2.069468164079865 + 6.209826698439284 6.209826657929864 6.207520485309693 + 0.000205974954477 0.000205972542838 8.277240122676602 + 8.277309911506814 4.138064070645008 4.138583055644609 + 4.138063980852889 8.277309930316443 4.138583090278555 + 4.221572961507650 4.221573001290813 0.000529459453875 :F(Ha/Bohr): - -0.012510723959590 -0.012510719968229 0.000493844863846 - -0.000733315751083 0.006308996371263 0.000461089408266 - 0.006308978759457 -0.000733304727923 0.000461092829983 - 0.008510841106243 0.008510856592566 -0.002275911741133 - 0.001078271282433 0.001078441434887 -0.000697397261110 - -0.000258871877397 -0.003110698343348 -0.000498920291943 - -0.003110509644443 -0.000258774312666 -0.000498924330980 - 0.000715330084380 0.000715202953450 0.002555126523070 + -0.012510723957948 -0.012510719966602 0.000493844863673 + -0.000733315751820 0.006308996370898 0.000461089408558 + 0.006308978759101 -0.000733304728610 0.000461092830234 + 0.008510841105911 0.008510856592210 -0.002275911741662 + 0.001078271282047 0.001078441434436 -0.000697397260932 + -0.000258871877241 -0.003110698342994 -0.000498920291814 + -0.003110509644165 -0.000258774312605 -0.000498924330882 + 0.000715330084115 0.000715202953268 0.002555126522825 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -55,29 +55,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.8845749259E+00 -4.0933155827E-01 1.5824492714E-01 - -4.0933155827E-01 -8.8845703663E+00 1.5824332823E-01 + -8.8845749259E+00 -4.0933155828E-01 1.5824492714E-01 + -4.0933155828E-01 -8.8845703664E+00 1.5824332823E-01 1.5824492714E-01 1.5824332823E-01 -8.9922048720E+00 :RELAXSTEP: 3 -:E(Ha): -4.054814666955000E+01 +:E(Ha): -4.054814666955029E+01 :R(Bohr): - 2.128185156559677 2.128185122538490 6.208923233770695 - 2.067895791615264 6.220127776805343 2.070254857110357 - 6.220127783917915 2.067895782950821 2.070254861095993 - 6.224347534304088 6.224347520216781 6.203637421294774 - 0.002045675650809 0.002045963546031 8.276050253069881 - 8.276868235297094 4.132756729160858 4.137731819018569 - 4.132756961318782 8.276868420567425 4.137731846761177 - 4.222793427336368 4.222793250214247 0.004888907878549 + 2.128185156626393 2.128185122605175 6.208923233767886 + 2.067895791617652 6.220127776772512 2.070254857108476 + 6.220127783885109 2.067895782953312 2.070254861094022 + 6.224347534260078 6.224347520172724 6.203637421305555 + 0.002045675644695 0.002045963539839 8.276050253073606 + 8.276868235298640 4.132756729177281 4.137731819021232 + 4.132756961335094 8.276868420568908 4.137731846763891 + 4.222793427332338 4.222793250210245 0.004888907865329 :F(Ha/Bohr): - -0.007072544299956 -0.007072512135465 0.001712664971444 - 0.001556513241699 0.002159256268708 -0.000615176776228 - 0.002159243756312 0.001556490838016 -0.000615157828286 - 0.003155884552640 0.003155897280651 -0.000317346477427 - 0.001638197830819 0.001638126941649 -0.001002998459611 - 0.000557190692425 -0.003296565204656 -0.000356907371898 - -0.003296622626587 0.000557109424331 -0.000356902008502 - 0.001302136852647 0.001302196586766 0.001551823950508 + -0.007072544317748 -0.007072512153184 0.001712664969243 + 0.001556513236049 0.002159256281691 -0.000615176774569 + 0.002159243769255 0.001556490832269 -0.000615157826530 + 0.003155884568783 0.003155897296852 -0.000317346480946 + 0.001638197830526 0.001638126941561 -0.001002998459849 + 0.000557190690429 -0.003296565205809 -0.000356907372125 + -0.003296622627436 0.000557109422502 -0.000356902008838 + 0.001302136850141 0.001302196584119 0.001551823953615 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -85,29 +85,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.8283337696E+00 -3.3882974106E-01 2.4204365585E-02 - -3.3882974106E-01 -8.8283365376E+00 2.4203351940E-02 - 2.4204365585E-02 2.4203351940E-02 -9.0249641784E+00 + -8.8283337698E+00 -3.3882974122E-01 2.4204366051E-02 + -3.3882974122E-01 -8.8283365377E+00 2.4203352399E-02 + 2.4204366051E-02 2.4203352399E-02 -9.0249641784E+00 :RELAXSTEP: 4 -:E(Ha): -4.054851967190880E+01 +:E(Ha): -4.054851967190898E+01 :R(Bohr): - 2.099741254213495 2.099741331245974 6.214933842994881 - 2.072949404194973 6.229673007780143 2.068316782179723 - 6.229672966135480 2.072949322953299 2.068316851956852 - 6.238052784324259 6.238052818994027 6.201767956625150 - 0.008004563793743 0.008004668842183 8.272389004537949 - 0.001310253207146 4.120440072137756 4.136342244490962 - 4.120440173785264 0.001310195128131 4.136342289124015 - 4.227480866345639 4.227480848918485 0.011064228090461 + 2.099741254193936 2.099741331226629 6.214933843002552 + 2.072949404199698 6.229673007787953 2.068316782174168 + 6.229672966143184 2.072949322957812 2.068316851951529 + 6.238052784333339 6.238052819003252 6.201767956630488 + 0.008004563800959 0.008004668849993 8.272389004532243 + 0.001310253209747 4.120440072125609 4.136342244490962 + 4.120440173774015 0.001310195131206 4.136342289123685 + 4.227480866345121 4.227480848917542 0.011064228094369 :F(Ha/Bohr): - -0.000373606368514 -0.000373604998894 0.000384427929700 - 0.002537876801066 -0.001676777827711 -0.000277121056986 - -0.001676709309472 0.002537857551731 -0.000277136563331 - -0.001625692068138 -0.001625723072867 -0.000581109614134 - 0.001531971509624 0.001532015933472 -0.000696272391873 - 0.001088575785533 -0.003658749929782 0.000152228710104 - -0.003658751287091 0.001088566304343 0.000152269285028 - 0.002176334936992 0.002176416039707 0.001142713701492 + -0.000373606363913 -0.000373604994353 0.000384427926470 + 0.002537876801634 -0.001676777830709 -0.000277121054846 + -0.001676709312416 0.002537857552323 -0.000277136561219 + -0.001625692071646 -0.001625723076409 -0.000581109617023 + 0.001531971510046 0.001532015933760 -0.000696272391261 + 0.001088575785977 -0.003658749929904 0.000152228710519 + -0.003658751287441 0.001088566304671 0.000152269285442 + 0.002176334937760 0.002176416040620 0.001142713701917 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -115,29 +115,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -8.7972326721E+00 -3.7828800613E-01 -1.0526416616E-01 - -3.7828800613E-01 -8.7972423751E+00 -1.0526170983E-01 - -1.0526416616E-01 -1.0526170983E-01 -8.9599769063E+00 + -8.7972326722E+00 -3.7828800615E-01 -1.0526416625E-01 + -3.7828800615E-01 -8.7972423752E+00 -1.0526170991E-01 + -1.0526416625E-01 -1.0526170991E-01 -8.9599769063E+00 :RELAXSTEP: 5 -:E(Ha): -4.054871351895029E+01 +:E(Ha): -4.054871351895000E+01 :R(Bohr): - 2.089178782631008 2.089178874624042 6.216805138457116 - 2.080282894741055 6.229212540271583 2.067628801463910 - 6.229212683426987 2.080282758370286 2.067628833367137 - 6.239342658846856 6.239342616338811 6.198615487004482 - 0.013540746681196 0.013541065066758 8.269678162656080 - 0.004460214214352 4.107057065710873 4.136386055440827 - 4.107057262694672 0.004460166220586 4.136386216788353 - 4.234577022763875 4.234577179397054 0.016344504822089 + 2.089178782656836 2.089178874649923 6.216805138449233 + 2.080282894725719 6.229212540271789 2.067628801466870 + 6.229212683427234 2.080282758354815 2.067628833370248 + 6.239342658841729 6.239342616333731 6.198615487009976 + 0.013540746673539 0.013541065059317 8.269678162660028 + 0.004460214209298 4.107057065736650 4.136386055442212 + 4.107057262720718 0.004460166215657 4.136386216789358 + 4.234577022744925 4.234577179378113 0.016344504812072 :F(Ha/Bohr): - 0.001463465841100 0.001463447459320 -0.000124333329674 - 0.000986917568372 -0.001585277793145 -0.000354454057727 - -0.001585339235326 0.000986953127483 -0.000354462439408 - -0.001598845522635 -0.001598828439056 -0.000557912891470 - 0.000966527014837 0.000966532723883 -0.000511550454219 - 0.000932310012763 -0.003858170115556 0.000339316386303 - -0.003858110758087 0.000932284487947 0.000339325123855 - 0.002693075078976 0.002693058549124 0.001224071662341 + 0.001463465836575 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5.557607505307045 + 1.950493609555070 6.360262956173750 2.209192666944455 + 6.360261673382277 1.950494577614448 2.209193293739841 + 6.385285971386431 6.385284857290264 5.947765038959705 + 8.175302473333938 8.175304749321786 0.125114295888714 + 0.021346793625690 4.125985637899129 4.085084237484073 + 4.125986972630792 0.021344471051681 4.085085317509602 + 4.900416711133495 4.900417850471201 0.613062544166556 :F(Ha/Bohr): - -0.024353785812076 -0.024353788437244 -0.023467459830778 - 0.005209103326629 0.009196635634907 0.009904635732395 - 0.009196669669331 0.005209112571048 0.009904625467409 - 0.006298452220156 0.006298454452893 -0.008891123988441 - -0.015745233303670 -0.015745349424291 0.018295833594165 - 0.006732626890120 0.004407712894249 0.002307113833873 - 0.004407696792862 0.006732721580615 0.002306965176721 - 0.008254470216649 0.008254500727823 -0.010360589985344 + -0.024353785839911 -0.024353788465172 -0.023467459858228 + 0.005209103309667 0.009196635649560 0.009904635748481 + 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.0814997201E+00 7.2977481863E+00 -1.8852484814E+01 - 7.2977481863E+00 -7.0814911704E+00 -1.8852518616E+01 - -1.8852484814E+01 -1.8852518616E+01 -2.9708015953E+01 + -7.0814997230E+00 7.2977481835E+00 -1.8852484813E+01 + 7.2977481835E+00 -7.0814911733E+00 -1.8852518615E+01 + -1.8852484813E+01 -1.8852518615E+01 -2.9708015949E+01 :RELAXSTEP: 29 -:E(Ha): -4.071965617767393E+01 +:E(Ha): -4.071965617763550E+01 :R(Bohr): - 1.193118744078075 1.193117972088354 5.466146678923721 - 2.069481168630492 6.389661639942971 2.242697638295250 - 6.389660907182301 2.069481922392355 2.242697955515764 - 6.387712119099174 6.387711328251474 5.769528879697236 - 7.862537159956508 7.862538262806102 0.348382144053091 - 0.126539073996633 4.087706136097109 4.127117249655816 - 4.087706910366630 0.126537809752637 4.127117595800248 - 5.158264482690177 5.158265494668988 0.508416758058864 + 1.193118744113364 1.193117972122993 5.466146678907340 + 2.069481168595306 6.389661639948731 2.242697638295494 + 6.389660907187062 2.069481922357840 2.242697955516567 + 6.387712119095553 6.387711328246874 5.769528879803543 + 7.862537160116188 7.862538262967194 0.348382143972807 + 0.126539073971959 4.087706136118803 4.127117249642015 + 4.087706910388968 0.126537809726175 4.127117595787115 + 5.158264482531603 5.158265494511380 0.508416758075114 :F(Ha/Bohr): - -0.011163117590512 -0.011163075789689 0.003821809282076 - 0.010454982637659 -0.001810639016914 -0.000882119734184 - -0.001810595378010 0.010454947160053 -0.000882147338044 - 0.000680261759078 0.000680285845212 -0.031059799563294 - -0.048183425347782 -0.048183507584693 0.023886776158937 - 0.007032606850798 -0.005469064866655 0.004137676340773 - -0.005469113936844 0.007032684819769 0.004137663862387 - 0.048458401005612 0.048458369432917 -0.003159859008650 + -0.011163117590868 -0.011163075790011 0.003821809280553 + 0.010454982639478 -0.001810639015981 -0.000882119732368 + 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -4.3508290843E+00 8.8193152536E+00 -1.8706219879E+01 - 8.8193152536E+00 -4.3508227318E+00 -1.8706247528E+01 - -1.8706219879E+01 -1.8706247528E+01 -3.3459274024E+01 + -4.3508290861E+00 8.8193152536E+00 -1.8706219879E+01 + 8.8193152536E+00 -4.3508227335E+00 -1.8706247529E+01 + -1.8706219879E+01 -1.8706247529E+01 -3.3459274021E+01 :RELAXSTEP: 31 -:E(Ha): -4.076271003985946E+01 +:E(Ha): -4.076271003982387E+01 :R(Bohr): - 1.152778987092580 1.152778359997611 5.482619020950811 - 2.105032812747611 6.382635420044036 2.237618744271351 - 6.382634843039544 2.105033434041917 2.237618964647636 - 6.391473856239785 6.391473149422967 5.654162200319014 - 7.683695466003368 7.683696293186944 0.435206982440299 - 0.149615957979913 4.069061632732778 4.142123465575938 - 4.069062239657731 0.149614967171234 4.142123762335612 - 5.340726403239460 5.340727309402503 0.500631759459327 + 1.152778987125225 1.152778360029713 5.482619020928686 + 2.105032812723520 6.382635420050030 2.237618744278149 + 6.382634843044825 2.105033434018321 2.237618964655018 + 6.391473856233082 6.391473149415396 5.654162200424548 + 7.683695466161728 7.683696293346294 0.435206982365336 + 0.149615957965470 4.069061632747640 4.142123465563258 + 4.069062239673054 0.149614967155524 4.142123762323562 + 5.340726403073098 5.340727309237073 0.500631759461437 :F(Ha/Bohr): - -0.010122886158034 -0.010122853243262 0.006575905864547 - 0.006723437664077 -0.001279768429232 -0.002902500310989 - -0.001279731128167 0.006723399623226 -0.002902518948814 - 0.002089306937308 0.002089330058580 -0.029809004100220 - -0.043901967009890 -0.043902025028613 0.022061364660252 - 0.004166293844514 -0.004173200227292 0.003793914793374 - -0.004173235023465 0.004166355190986 0.003793900848315 - 0.046498780873657 0.046498762055607 -0.000611062806466 + -0.010122886159322 -0.010122853244527 0.006575905862185 + 0.006723437667773 -0.001279768431165 -0.002902500309382 + 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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.4579002368E+00 3.6633352185E+00 -1.7248805482E+01 - 3.6633352185E+00 -7.4579026118E+00 -1.7248810040E+01 - -1.7248805482E+01 -1.7248810040E+01 -3.1606471567E+01 + -7.4579002381E+00 3.6633352179E+00 -1.7248805483E+01 + 3.6633352179E+00 -7.4579026132E+00 -1.7248810041E+01 + -1.7248805483E+01 -1.7248810041E+01 -3.1606471567E+01 :RELAXSTEP: 39 -:E(Ha): -4.079179032783897E+01 +:E(Ha): -4.079179032783821E+01 :R(Bohr): - 1.066217188413526 1.066217096977034 5.644553308667074 - 2.172662174727304 6.366660930431607 2.212135089851068 - 6.366660851853138 2.172662175051363 2.212135169898629 - 6.414578332697841 6.414578197329835 5.402217255419616 - 7.527046574336905 7.527046673795049 0.631591805313555 - 0.194929603852289 3.984191330199615 4.168349698580281 - 3.984191403288002 0.194929412338563 4.168349806877319 - 5.548734436830988 5.548734749876923 0.392772765392447 + 1.066217188423445 1.066217096986807 5.644553308642084 + 2.172662174754940 6.366660930422859 2.212135089846037 + 6.366660851844260 2.172662175079299 2.212135169893209 + 6.414578332705389 6.414578197337426 5.402217255413586 + 7.527046574291798 7.527046673749911 0.631591805370927 + 0.194929603869054 3.984191330192667 4.168349698564754 + 3.984191403281092 0.194929412354945 4.168349806861808 + 5.548734436830021 5.548734749876074 0.392772765407591 :F(Ha/Bohr): - -0.000058885859734 -0.000058881666913 0.000250658414236 - -0.000131854188525 0.000106917858996 0.000022075886530 - 0.000106921179267 -0.000131855473975 0.000022074496491 - -0.000204766774917 -0.000204761434150 -0.000351908031764 - 0.000182545808285 0.000182542326582 -0.000084263999678 - -0.000230119661532 0.000292681029316 0.000115285634690 - 0.000292677476490 -0.000230112964473 0.000115281319568 - 0.000043482020665 0.000043470324618 -0.000089203720075 + -0.000058885864676 -0.000058881671855 0.000250658419899 + -0.000131854196128 0.000106917859422 0.000022075884316 + 0.000106921179760 -0.000131855481552 0.000022074494393 + -0.000204766773030 -0.000204761432342 -0.000351908028890 + 0.000182545823158 0.000182542341488 -0.000084264001680 + -0.000230119665234 0.000292681036024 0.000115285638294 + 0.000292677483218 -0.000230112968028 0.000115281323210 + 0.000043482012933 0.000043470316845 -0.000089203729543 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1165,6 +1165,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -7.4446552966E+00 3.5858585806E+00 -1.7326674502E+01 - 3.5858585806E+00 -7.4446570623E+00 -1.7326677889E+01 - -1.7326674502E+01 -1.7326677889E+01 -3.1548278321E+01 + -7.4446552978E+00 3.5858585799E+00 -1.7326674502E+01 + 3.5858585799E+00 -7.4446570635E+00 -1.7326677889E+01 + -1.7326674502E+01 -1.7326677889E+01 -3.1548278322E+01 diff --git a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout index a0d37fda..29abcc1e 100644 --- a/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout +++ b/tests/SiC_orthogonal_quick_relax/high_accuracy/SiC_orthogonal_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:56:18 2023 * +* Start time: Tue Sep 5 13:41:34 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.277368299999999 0.000000000000000 0.000000000000000 0.000000000000000 8.277368299999999 Volume: 5.6712244860E+02 (Bohr^3) +Density: 2.8280030247E-01 (amu/Bohr^3), 3.1690242916E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,32 +98,34 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 7.55 7.55 7.55 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : C 4 Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 Pseudocharge radii of atom type 2 : 7.55 7.55 7.55 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 51.58 MB -Estimated memory per processor : 550.15 kB +Estimated total memory usage : 60.75 MB +Estimated memory per processor : 648.01 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1147048508E+00 2.915E-01 0.131 -2 -5.0820479392E+00 1.693E-01 0.025 -3 -5.0691330048E+00 6.682E-02 0.025 +1 -5.1147048508E+00 2.915E-01 0.102 +2 -5.0820479392E+00 1.693E-01 0.030 +3 -5.0691330048E+00 6.682E-02 0.024 4 -5.0684148956E+00 1.521E-02 0.025 -5 -5.0684016624E+00 5.771E-03 0.023 -6 -5.0684075757E+00 2.603E-03 0.025 +5 -5.0684016624E+00 5.771E-03 0.022 +6 -5.0684075757E+00 2.603E-03 0.023 7 -5.0684096196E+00 1.675E-03 0.023 8 -5.0684087383E+00 2.110E-04 0.022 -9 -5.0684087346E+00 1.165E-04 0.022 -10 -5.0684087395E+00 3.905E-05 0.021 -11 -5.0684087358E+00 2.551E-05 0.021 -12 -5.0684087394E+00 5.944E-06 0.021 -13 -5.0684087386E+00 1.940E-06 0.022 -14 -5.0684087275E+00 9.829E-07 0.020 +9 -5.0684087346E+00 1.165E-04 0.021 +10 -5.0684087395E+00 3.905E-05 0.019 +11 -5.0684087358E+00 2.551E-05 0.020 +12 -5.0684087394E+00 5.944E-06 0.020 +13 -5.0684087386E+00 1.940E-06 0.020 +14 -5.0684087275E+00 9.829E-07 0.019 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -133,27 +137,27 @@ Exchange correlation energy : -1.5058859248E+01 (Ha) Self and correction energy : -7.0153512116E+01 (Ha) -Entropy*kb*T : -1.2516588290E-03 (Ha) Fermi level : 2.7638950327E-01 (Ha) -RMS force : 7.0584164310E-03 (Ha/Bohr) -Maximum force : 1.8598995712E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +RMS force : 7.0584164318E-03 (Ha/Bohr) +Maximum force : 1.8598995713E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 8.9253439202E+00 (GPa) Maximum stress : 8.9868703443E+00 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.640 (sec) +Time for stress calculation : 0.063 (sec) +Relax step time : 0.582 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0684291372E+00 2.025E-03 0.032 -2 -5.0684273881E+00 1.002E-03 0.023 -3 -5.0684266348E+00 4.424E-04 0.023 -4 -5.0684264478E+00 1.577E-04 0.022 -5 -5.0684264499E+00 7.147E-05 0.022 -6 -5.0684264429E+00 3.176E-05 0.022 -7 -5.0684264472E+00 1.002E-05 0.021 -8 -5.0684264489E+00 5.256E-06 0.021 +1 -5.0684291372E+00 2.025E-03 0.029 +2 -5.0684273881E+00 1.002E-03 0.022 +3 -5.0684266348E+00 4.424E-04 0.022 +4 -5.0684264478E+00 1.577E-04 0.021 +5 -5.0684264499E+00 7.147E-05 0.021 +6 -5.0684264429E+00 3.176E-05 0.021 +7 -5.0684264472E+00 1.002E-05 0.020 +8 -5.0684264489E+00 5.256E-06 0.020 9 -5.0684264475E+00 1.601E-06 0.020 -10 -5.0684264459E+00 3.881E-07 0.019 +10 -5.0684264459E+00 3.881E-07 0.018 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -163,31 +167,31 @@ Total free energy : -4.0547411567E+01 (Ha) Band structure energy : 1.7263614225E+00 (Ha) Exchange correlation energy : -1.5059129114E+01 (Ha) Self and correction energy : -7.0153512797E+01 (Ha) --Entropy*kb*T : -1.1694770404E-03 (Ha) +-Entropy*kb*T : -1.1694770403E-03 (Ha) Fermi level : 2.7655197330E-01 (Ha) -RMS force : 6.6790579795E-03 (Ha/Bohr) -Maximum force : 1.7699723469E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 8.9204500547E+00 (GPa) +RMS force : 6.6790579789E-03 (Ha/Bohr) +Maximum force : 1.7699723466E-02 (Ha/Bohr) +Time for force calculation : 0.048 (sec) +Pressure : 8.9204500548E+00 (GPa) Maximum stress : 8.9922048720E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.349 (sec) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.337 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0686982276E+00 1.666E-02 0.052 -2 -5.0685818524E+00 8.283E-03 0.024 -3 -5.0685308728E+00 3.458E-03 0.030 -4 -5.0685190285E+00 1.276E-03 0.023 -5 -5.0685186248E+00 5.905E-04 0.023 -6 -5.0685183514E+00 2.436E-04 0.022 -7 -5.0685183325E+00 1.012E-04 0.022 -8 -5.0685183353E+00 5.334E-05 0.021 -9 -5.0685183394E+00 1.004E-05 0.021 -10 -5.0685183404E+00 3.562E-06 0.021 -11 -5.0685183401E+00 1.099E-06 0.020 -12 -5.0685183337E+00 4.085E-07 0.020 +1 -5.0686982276E+00 1.666E-02 0.031 +2 -5.0685818524E+00 8.283E-03 0.023 +3 -5.0685308728E+00 3.458E-03 0.023 +4 -5.0685190285E+00 1.276E-03 0.022 +5 -5.0685186248E+00 5.905E-04 0.021 +6 -5.0685183514E+00 2.436E-04 0.021 +7 -5.0685183325E+00 1.012E-04 0.021 +8 -5.0685183353E+00 5.334E-05 0.020 +9 -5.0685183394E+00 1.004E-05 0.020 +10 -5.0685183404E+00 3.562E-06 0.020 +11 -5.0685183401E+00 1.099E-06 0.019 +12 -5.0685183337E+00 4.085E-07 0.018 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -197,30 +201,30 @@ Total free energy : -4.0548146670E+01 (Ha) Band structure energy : 1.7313126086E+00 (Ha) Exchange correlation energy : -1.5060669408E+01 (Ha) Self and correction energy : -7.0153515882E+01 (Ha) --Entropy*kb*T : -6.9528330779E-04 (Ha) +-Entropy*kb*T : -6.9528330871E-04 (Ha) Fermi level : 2.7775787010E-01 (Ha) -RMS force : 3.9679098394E-03 (Ha/Bohr) -Maximum force : 1.0147636773E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 8.8938781619E+00 (GPa) +RMS force : 3.9679098470E-03 (Ha/Bohr) +Maximum force : 1.0147636798E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 8.8938781620E+00 (GPa) Maximum stress : 9.0249641784E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.425 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.367 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0686325902E+00 2.943E-02 0.028 -2 -5.0685874791E+00 1.833E-02 0.024 +1 -5.0686325902E+00 2.943E-02 0.026 +2 -5.0685874791E+00 1.833E-02 0.023 3 -5.0685665023E+00 4.096E-03 0.023 -4 -5.0685651218E+00 1.094E-03 0.023 -5 -5.0685649836E+00 5.730E-04 0.023 +4 -5.0685651218E+00 1.094E-03 0.021 +5 -5.0685649836E+00 5.730E-04 0.022 6 -5.0685649550E+00 2.015E-04 0.022 -7 -5.0685649538E+00 5.933E-05 0.022 -8 -5.0685649531E+00 2.265E-05 0.022 -9 -5.0685649610E+00 9.010E-06 0.021 -10 -5.0685649659E+00 1.930E-06 0.019 -11 -5.0685649590E+00 9.082E-07 0.020 +7 -5.0685649538E+00 5.933E-05 0.020 +8 -5.0685649531E+00 2.265E-05 0.021 +9 -5.0685649610E+00 9.010E-06 0.020 +10 -5.0685649659E+00 1.930E-06 0.018 +11 -5.0685649590E+00 9.082E-07 0.019 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -230,29 +234,29 @@ Total free energy : -4.0548519672E+01 (Ha) Band structure energy : 1.7295377182E+00 (Ha) Exchange correlation energy : -1.5060263083E+01 (Ha) Self and correction energy : -7.0153514192E+01 (Ha) --Entropy*kb*T : -5.8908104175E-04 (Ha) +-Entropy*kb*T : -5.8908104179E-04 (Ha) Fermi level : 2.7798978753E-01 (Ha) -RMS force : 2.7916161170E-03 (Ha/Bohr) -Maximum force : 3.8202910249E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) +RMS force : 2.7916161175E-03 (Ha/Bohr) +Maximum force : 3.8202910253E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) Pressure : 8.8514839845E+00 (GPa) Maximum stress : 8.9599769063E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.374 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.341 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0685863270E+00 1.778E-03 0.026 -2 -5.0685895093E+00 1.033E-03 0.023 -3 -5.0685892447E+00 4.403E-04 0.022 -4 -5.0685891927E+00 1.826E-04 0.022 -5 -5.0685891980E+00 7.589E-05 0.021 -6 -5.0685891856E+00 3.062E-05 0.021 -7 -5.0685891845E+00 1.394E-05 0.021 -8 -5.0685891897E+00 3.839E-06 0.020 -9 -5.0685891919E+00 1.370E-06 0.019 -10 -5.0685891899E+00 5.113E-07 0.019 +2 -5.0685895093E+00 1.033E-03 0.024 +3 -5.0685892447E+00 4.403E-04 0.021 +4 -5.0685891927E+00 1.826E-04 0.021 +5 -5.0685891980E+00 7.589E-05 0.019 +6 -5.0685891856E+00 3.062E-05 0.020 +7 -5.0685891845E+00 1.394E-05 0.019 +8 -5.0685891897E+00 3.839E-06 0.019 +9 -5.0685891919E+00 1.370E-06 0.018 +10 -5.0685891899E+00 5.113E-07 0.018 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -262,30 +266,30 @@ Total free energy : -4.0548713519E+01 (Ha) Band structure energy : 1.7254936654E+00 (Ha) Exchange correlation energy : -1.5059281404E+01 (Ha) Self and correction energy : -7.0153508424E+01 (Ha) --Entropy*kb*T : -5.5323082506E-04 (Ha) +-Entropy*kb*T : -5.5323082513E-04 (Ha) Fermi level : 2.7790102497E-01 (Ha) -RMS force : 2.7038797635E-03 (Ha/Bohr) -Maximum force : 4.0004461207E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 8.8207843090E+00 (GPa) +RMS force : 2.7038797628E-03 (Ha/Bohr) +Maximum force : 4.0004461190E-03 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 8.8207843091E+00 (GPa) Maximum stress : 8.9093694135E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.338 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.311 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0684468486E+00 9.895E-03 0.027 -2 -5.0686103895E+00 5.537E-03 0.025 -3 -5.0686048263E+00 2.347E-03 0.023 -4 -5.0686038230E+00 9.574E-04 0.022 -5 -5.0686037050E+00 4.078E-04 0.022 -6 -5.0686036778E+00 1.121E-04 0.022 -7 -5.0686036734E+00 5.418E-05 0.021 -8 -5.0686036848E+00 2.037E-05 0.020 -9 -5.0686036777E+00 4.629E-06 0.020 -10 -5.0686036686E+00 2.392E-06 0.019 -11 -5.0686036717E+00 4.873E-07 0.018 +1 -5.0684468486E+00 9.895E-03 0.025 +2 -5.0686103895E+00 5.537E-03 0.021 +3 -5.0686048263E+00 2.347E-03 0.021 +4 -5.0686038230E+00 9.574E-04 0.021 +5 -5.0686037050E+00 4.078E-04 0.021 +6 -5.0686036778E+00 1.121E-04 0.021 +7 -5.0686036734E+00 5.418E-05 0.020 +8 -5.0686036848E+00 2.037E-05 0.019 +9 -5.0686036777E+00 4.629E-06 0.018 +10 -5.0686036686E+00 2.392E-06 0.018 +11 -5.0686036717E+00 4.873E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -295,30 +299,30 @@ Total free energy : -4.0548829374E+01 (Ha) Band structure energy : 1.6781216725E+00 (Ha) Exchange correlation energy : -1.5044970539E+01 (Ha) Self and correction energy : -7.0153455994E+01 (Ha) --Entropy*kb*T : -1.4420870115E-03 (Ha) +-Entropy*kb*T : -1.4420870113E-03 (Ha) Fermi level : 2.7372968597E-01 (Ha) -RMS force : 1.2472899029E-02 (Ha/Bohr) -Maximum force : 2.4943640546E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 8.5825392153E+00 (GPa) -Maximum stress : 8.7595594235E+00 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.367 (sec) +RMS force : 1.2472899030E-02 (Ha/Bohr) +Maximum force : 2.4943640551E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 8.5825392158E+00 (GPa) +Maximum stress : 8.7595594236E+00 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.333 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689288498E+00 1.202E-02 0.026 -2 -5.0689131939E+00 7.029E-03 0.023 +1 -5.0689288498E+00 1.202E-02 0.025 +2 -5.0689131939E+00 7.029E-03 0.050 3 -5.0689024662E+00 2.917E-03 0.022 -4 -5.0689010911E+00 8.476E-04 0.022 -5 -5.0689009652E+00 3.501E-04 0.022 +4 -5.0689010911E+00 8.476E-04 0.021 +5 -5.0689009652E+00 3.501E-04 0.021 6 -5.0689009451E+00 8.803E-05 0.020 -7 -5.0689009480E+00 3.983E-05 0.020 -8 -5.0689009492E+00 1.534E-05 0.020 -9 -5.0689009478E+00 3.993E-06 0.019 -10 -5.0689009453E+00 1.751E-06 0.019 -11 -5.0689009466E+00 4.039E-07 0.020 +7 -5.0689009480E+00 3.983E-05 0.019 +8 -5.0689009492E+00 1.534E-05 0.019 +9 -5.0689009478E+00 3.993E-06 0.018 +10 -5.0689009453E+00 1.751E-06 0.017 +11 -5.0689009466E+00 4.039E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -328,28 +332,28 @@ Total free energy : -4.0551207573E+01 (Ha) Band structure energy : 1.6756399459E+00 (Ha) Exchange correlation energy : -1.5043349838E+01 (Ha) Self and correction energy : -7.0153469917E+01 (Ha) --Entropy*kb*T : -3.5632956340E-04 (Ha) +-Entropy*kb*T : -3.5632956360E-04 (Ha) Fermi level : 2.7621964803E-01 (Ha) -RMS force : 4.8394696398E-03 (Ha/Bohr) -Maximum force : 9.7318738428E-03 (Ha/Bohr) +RMS force : 4.8394696416E-03 (Ha/Bohr) +Maximum force : 9.7318738430E-03 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 8.2957341986E+00 (GPa) +Pressure : 8.2957341989E+00 (GPa) Maximum stress : 8.7562795905E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.359 (sec) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.356 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689274595E+00 2.774E-03 0.030 -2 -5.0689263834E+00 1.195E-03 0.022 -3 -5.0689258985E+00 3.394E-04 0.021 -4 -5.0689258776E+00 1.345E-04 0.021 -5 -5.0689258729E+00 5.936E-05 0.021 +1 -5.0689274595E+00 2.774E-03 0.025 +2 -5.0689263834E+00 1.195E-03 0.021 +3 -5.0689258985E+00 3.394E-04 0.020 +4 -5.0689258776E+00 1.345E-04 0.020 +5 -5.0689258729E+00 5.936E-05 0.020 6 -5.0689258709E+00 1.835E-05 0.020 -7 -5.0689258733E+00 6.101E-06 0.019 -8 -5.0689258766E+00 3.177E-06 0.020 -9 -5.0689258768E+00 5.908E-07 0.018 +7 -5.0689258733E+00 6.101E-06 0.020 +8 -5.0689258766E+00 3.177E-06 0.019 +9 -5.0689258768E+00 5.908E-07 0.017 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -359,28 +363,28 @@ Total free energy : -4.0551407014E+01 (Ha) Band structure energy : 1.6760069226E+00 (Ha) Exchange correlation energy : -1.5043527777E+01 (Ha) Self and correction energy : -7.0153467840E+01 (Ha) --Entropy*kb*T : -2.3090809605E-04 (Ha) +-Entropy*kb*T : -2.3090809611E-04 (Ha) Fermi level : 2.7688430964E-01 (Ha) -RMS force : 2.7552870367E-03 (Ha/Bohr) -Maximum force : 8.4715871511E-03 (Ha/Bohr) +RMS force : 2.7552870366E-03 (Ha/Bohr) +Maximum force : 8.4715871510E-03 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 8.3068851627E+00 (GPa) +Pressure : 8.3068851631E+00 (GPa) Maximum stress : 8.8344607844E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.314 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.288 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689289595E+00 1.493E-03 0.026 +1 -5.0689289595E+00 1.493E-03 0.025 2 -5.0689337758E+00 8.788E-04 0.021 -3 -5.0689337020E+00 4.194E-04 0.021 -4 -5.0689336890E+00 2.220E-04 0.022 -5 -5.0689336856E+00 6.240E-05 0.020 -6 -5.0689336893E+00 2.170E-05 0.020 +3 -5.0689337020E+00 4.194E-04 0.020 +4 -5.0689336890E+00 2.220E-04 0.021 +5 -5.0689336856E+00 6.240E-05 0.019 +6 -5.0689336893E+00 2.170E-05 0.019 7 -5.0689336862E+00 9.595E-06 0.020 -8 -5.0689336797E+00 2.887E-06 0.022 -9 -5.0689336882E+00 9.996E-07 0.018 +8 -5.0689336797E+00 2.887E-06 0.018 +9 -5.0689336882E+00 9.996E-07 0.017 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -390,158 +394,158 @@ Total free energy : -4.0551469506E+01 (Ha) Band structure energy : 1.6684396272E+00 (Ha) Exchange correlation energy : -1.5041226502E+01 (Ha) Self and correction energy : -7.0153462047E+01 (Ha) --Entropy*kb*T : -1.8983528794E-04 (Ha) +-Entropy*kb*T : -1.8983528800E-04 (Ha) Fermi level : 2.7677652766E-01 (Ha) -RMS force : 3.1981088199E-03 (Ha/Bohr) -Maximum force : 7.7194710941E-03 (Ha/Bohr) +RMS force : 3.1981088193E-03 (Ha/Bohr) +Maximum force : 7.7194710942E-03 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 8.2709788531E+00 (GPa) -Maximum stress : 8.9596149947E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.313 (sec) +Pressure : 8.2709788534E+00 (GPa) +Maximum stress : 8.9596149945E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.285 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0688146085E+00 7.645E-03 0.026 -2 -5.0690253422E+00 4.548E-03 0.022 -3 -5.0690249153E+00 2.105E-03 0.022 -4 -5.0690244954E+00 9.073E-04 0.022 -5 -5.0690243622E+00 2.740E-04 0.022 -6 -5.0690243442E+00 1.245E-04 0.021 -7 -5.0690243497E+00 3.782E-05 0.021 -8 -5.0690243501E+00 1.178E-05 0.022 +1 -5.0688146085E+00 7.645E-03 0.025 +2 -5.0690253422E+00 4.548E-03 0.021 +3 -5.0690249153E+00 2.105E-03 0.021 +4 -5.0690244954E+00 9.073E-04 0.021 +5 -5.0690243622E+00 2.740E-04 0.020 +6 -5.0690243442E+00 1.245E-04 0.020 +7 -5.0690243497E+00 3.782E-05 0.020 +8 -5.0690243501E+00 1.178E-05 0.019 9 -5.0690243506E+00 2.538E-06 0.018 -10 -5.0690243469E+00 1.508E-06 0.019 -11 -5.0690243488E+00 3.527E-07 0.018 +10 -5.0690243469E+00 1.508E-06 0.018 +11 -5.0690243488E+00 3.527E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0690243488E+00 (Ha/atom) Total free energy : -4.0552194790E+01 (Ha) -Band structure energy : 1.6059681665E+00 (Ha) +Band structure energy : 1.6059681666E+00 (Ha) Exchange correlation energy : -1.5021942484E+01 (Ha) Self and correction energy : -7.0153404756E+01 (Ha) --Entropy*kb*T : -8.5960526349E-05 (Ha) +-Entropy*kb*T : -8.5960526387E-05 (Ha) Fermi level : 2.7495714004E-01 (Ha) -RMS force : 7.4580887055E-03 (Ha/Bohr) -Maximum force : 1.2640967936E-02 (Ha/Bohr) +RMS force : 7.4580887013E-03 (Ha/Bohr) +Maximum force : 1.2640967933E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 8.0131400674E+00 (GPa) -Maximum stress : 9.9246859842E+00 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.362 (sec) +Pressure : 8.0131400673E+00 (GPa) +Maximum stress : 9.9246859829E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0689359043E+00 2.257E-02 0.027 +1 -5.0689359043E+00 2.257E-02 0.025 2 -5.0689191465E+00 1.277E-02 0.022 -3 -5.0688911982E+00 4.441E-03 0.022 -4 -5.0688881682E+00 1.528E-03 0.022 -5 -5.0688878254E+00 6.430E-04 0.022 -6 -5.0688877588E+00 2.511E-04 0.021 -7 -5.0688877620E+00 8.034E-05 0.021 -8 -5.0688877535E+00 2.761E-05 0.021 -9 -5.0688877562E+00 8.026E-06 0.020 +3 -5.0688911982E+00 4.441E-03 0.021 +4 -5.0688881682E+00 1.528E-03 0.021 +5 -5.0688878254E+00 6.430E-04 0.021 +6 -5.0688877588E+00 2.511E-04 0.020 +7 -5.0688877619E+00 8.034E-05 0.019 +8 -5.0688877535E+00 2.761E-05 0.019 +9 -5.0688877562E+00 8.026E-06 0.018 10 -5.0688877606E+00 3.039E-06 0.019 -11 -5.0688877612E+00 1.198E-06 0.019 -12 -5.0688877611E+00 4.113E-07 0.018 +11 -5.0688877612E+00 1.198E-06 0.018 +12 -5.0688877611E+00 4.113E-07 0.017 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0688877611E+00 (Ha/atom) Total free energy : -4.0551102089E+01 (Ha) -Band structure energy : 1.5505267263E+00 (Ha) +Band structure energy : 1.5505267264E+00 (Ha) Exchange correlation energy : -1.5003151970E+01 (Ha) Self and correction energy : -7.0153403177E+01 (Ha) --Entropy*kb*T : -9.2171254694E-04 (Ha) +-Entropy*kb*T : -9.2171254742E-04 (Ha) Fermi level : 2.6944323181E-01 (Ha) -RMS force : 1.4771470417E-02 (Ha/Bohr) -Maximum force : 2.5785734960E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 7.4293388489E+00 (GPa) -Maximum stress : 9.1283429144E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.380 (sec) +RMS force : 1.4771470420E-02 (Ha/Bohr) +Maximum force : 2.5785734966E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.4293388493E+00 (GPa) +Maximum stress : 9.1283429140E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.348 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0692027852E+00 7.432E-03 0.027 -2 -5.0692022270E+00 4.100E-03 0.022 -3 -5.0691966935E+00 1.265E-03 0.022 -4 -5.0691962729E+00 4.779E-04 0.022 -5 -5.0691962209E+00 2.056E-04 0.022 -6 -5.0691962176E+00 7.675E-05 0.020 -7 -5.0691962164E+00 1.927E-05 0.020 -8 -5.0691962191E+00 1.011E-05 0.020 +1 -5.0692027852E+00 7.432E-03 0.024 +2 -5.0692022270E+00 4.100E-03 0.021 +3 -5.0691966935E+00 1.265E-03 0.039 +4 -5.0691962729E+00 4.779E-04 0.021 +5 -5.0691962209E+00 2.056E-04 0.023 +6 -5.0691962176E+00 7.675E-05 0.019 +7 -5.0691962164E+00 1.927E-05 0.019 +8 -5.0691962191E+00 1.011E-05 0.019 9 -5.0691962186E+00 2.013E-06 0.019 -10 -5.0691962144E+00 7.531E-07 0.018 +10 -5.0691962144E+00 7.531E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0691962144E+00 (Ha/atom) Total free energy : -4.0553569715E+01 (Ha) -Band structure energy : 1.5613005892E+00 (Ha) +Band structure energy : 1.5613005893E+00 (Ha) Exchange correlation energy : -1.5005477774E+01 (Ha) Self and correction energy : -7.0153407094E+01 (Ha) --Entropy*kb*T : -2.7809457969E-04 (Ha) +-Entropy*kb*T : -2.7809457951E-04 (Ha) Fermi level : 2.7311270514E-01 (Ha) -RMS force : 6.2040218138E-03 (Ha/Bohr) +RMS force : 6.2040218124E-03 (Ha/Bohr) Maximum force : 1.0460348206E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 7.3884933158E+00 (GPa) -Maximum stress : 9.2510942723E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.335 (sec) +Pressure : 7.3884933160E+00 (GPa) +Maximum stress : 9.2510942719E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.329 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0692725047E+00 4.053E-03 0.026 -2 -5.0692785601E+00 2.280E-03 0.022 -3 -5.0692766763E+00 6.360E-04 0.022 -4 -5.0692765562E+00 2.974E-04 0.022 -5 -5.0692765365E+00 1.150E-04 0.024 +1 -5.0692725047E+00 4.053E-03 0.025 +2 -5.0692785601E+00 2.280E-03 0.021 +3 -5.0692766763E+00 6.360E-04 0.021 +4 -5.0692765562E+00 2.974E-04 0.020 +5 -5.0692765365E+00 1.150E-04 0.020 6 -5.0692765359E+00 2.877E-05 0.020 7 -5.0692765338E+00 1.587E-05 0.020 -8 -5.0692765285E+00 5.407E-06 0.020 -9 -5.0692765320E+00 1.241E-06 0.020 -10 -5.0692765368E+00 6.186E-07 0.019 +8 -5.0692765285E+00 5.407E-06 0.018 +9 -5.0692765320E+00 1.241E-06 0.017 +10 -5.0692765368E+00 6.186E-07 0.018 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0692765368E+00 (Ha/atom) Total free energy : -4.0554212294E+01 (Ha) -Band structure energy : 1.5599618207E+00 (Ha) +Band structure energy : 1.5599618208E+00 (Ha) Exchange correlation energy : -1.5006047327E+01 (Ha) Self and correction energy : -7.0153391422E+01 (Ha) --Entropy*kb*T : -8.3045886240E-05 (Ha) +-Entropy*kb*T : -8.3045886196E-05 (Ha) Fermi level : 2.7552216338E-01 (Ha) -RMS force : 3.5056641616E-03 (Ha/Bohr) -Maximum force : 7.9324746518E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.5518945162E+00 (GPa) -Maximum stress : 9.5312247513E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.337 (sec) +RMS force : 3.5056641623E-03 (Ha/Bohr) +Maximum force : 7.9324746508E-03 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 7.5518945163E+00 (GPa) +Maximum stress : 9.5312247510E+00 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.309 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0693066413E+00 1.406E-03 0.040 -2 -5.0693103177E+00 8.675E-04 0.021 -3 -5.0693101908E+00 3.521E-04 0.021 -4 -5.0693101719E+00 1.692E-04 0.021 -5 -5.0693101672E+00 5.029E-05 0.020 -6 -5.0693101712E+00 2.048E-05 0.020 -7 -5.0693101709E+00 7.417E-06 0.019 -8 -5.0693101665E+00 2.477E-06 0.019 +1 -5.0693066413E+00 1.406E-03 0.024 +2 -5.0693103177E+00 8.675E-04 0.020 +3 -5.0693101908E+00 3.521E-04 0.020 +4 -5.0693101719E+00 1.692E-04 0.023 +5 -5.0693101672E+00 5.029E-05 0.018 +6 -5.0693101712E+00 2.048E-05 0.050 +7 -5.0693101709E+00 7.417E-06 0.020 +8 -5.0693101665E+00 2.477E-06 0.018 9 -5.0693101673E+00 5.411E-07 0.017 Total number of SCF: 9 ==================================================================== @@ -549,194 +553,194 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -5.0693101673E+00 (Ha/atom) Total free energy : -4.0554481338E+01 (Ha) -Band structure energy : 1.5523091486E+00 (Ha) +Band structure energy : 1.5523091487E+00 (Ha) Exchange correlation energy : -1.5004759180E+01 (Ha) Self and correction energy : -7.0153380097E+01 (Ha) --Entropy*kb*T : -6.3481825810E-05 (Ha) +-Entropy*kb*T : -6.3481825770E-05 (Ha) Fermi level : 2.7559712062E-01 (Ha) -RMS force : 3.4366794563E-03 (Ha/Bohr) -Maximum force : 7.9446523764E-03 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.6301843326E+00 (GPa) -Maximum stress : 9.6234438602E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.323 (sec) +RMS force : 3.4366794565E-03 (Ha/Bohr) +Maximum force : 7.9446523756E-03 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 7.6301843325E+00 (GPa) +Maximum stress : 9.6234438600E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.318 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0691779538E+00 8.289E-03 0.027 -2 -5.0693532244E+00 3.863E-03 0.022 -3 -5.0693537060E+00 1.880E-03 0.022 -4 -5.0693534629E+00 7.939E-04 0.021 -5 -5.0693534508E+00 2.467E-04 0.022 -6 -5.0693534466E+00 7.200E-05 0.021 -7 -5.0693534503E+00 2.731E-05 0.020 -8 -5.0693534456E+00 1.035E-05 0.020 -9 -5.0693534456E+00 4.153E-06 0.020 -10 -5.0693534448E+00 9.713E-07 0.018 +1 -5.0691779538E+00 8.289E-03 0.025 +2 -5.0693532244E+00 3.863E-03 0.021 +3 -5.0693537060E+00 1.880E-03 0.020 +4 -5.0693534629E+00 7.939E-04 0.020 +5 -5.0693534508E+00 2.467E-04 0.020 +6 -5.0693534466E+00 7.200E-05 0.020 +7 -5.0693534503E+00 2.731E-05 0.018 +8 -5.0693534456E+00 1.035E-05 0.019 +9 -5.0693534456E+00 4.153E-06 0.018 +10 -5.0693534448E+00 9.713E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0693534448E+00 (Ha/atom) Total free energy : -4.0554827558E+01 (Ha) -Band structure energy : 1.4774576821E+00 (Ha) +Band structure energy : 1.4774576822E+00 (Ha) Exchange correlation energy : -1.4989656333E+01 (Ha) Self and correction energy : -7.0153319760E+01 (Ha) --Entropy*kb*T : -4.1370027667E-04 (Ha) +-Entropy*kb*T : -4.1370027625E-04 (Ha) Fermi level : 2.7070265450E-01 (Ha) -RMS force : 1.4178579275E-02 (Ha/Bohr) -Maximum force : 2.3230601380E-02 (Ha/Bohr) -Time for force calculation : 0.033 (sec) -Pressure : 7.9687582767E+00 (GPa) -Maximum stress : 9.5943401281E+00 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.340 (sec) +RMS force : 1.4178579278E-02 (Ha/Bohr) +Maximum force : 2.3230601387E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 7.9687582763E+00 (GPa) +Maximum stress : 9.5943401284E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.307 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0694968947E+00 2.070E-02 0.027 -2 -5.0694972554E+00 1.154E-02 0.022 -3 -5.0694617385E+00 4.032E-03 0.022 +1 -5.0694968947E+00 2.070E-02 0.054 +2 -5.0694972554E+00 1.154E-02 0.021 +3 -5.0694617385E+00 4.032E-03 0.021 4 -5.0694573784E+00 1.157E-03 0.021 5 -5.0694572261E+00 6.606E-04 0.022 -6 -5.0694571877E+00 1.517E-04 0.021 +6 -5.0694571877E+00 1.517E-04 0.020 7 -5.0694571830E+00 6.036E-05 0.020 -8 -5.0694571864E+00 2.553E-05 0.020 +8 -5.0694571864E+00 2.553E-05 0.019 9 -5.0694571866E+00 4.194E-06 0.019 10 -5.0694571869E+00 1.738E-06 0.018 -11 -5.0694571869E+00 9.420E-07 0.019 +11 -5.0694571869E+00 9.420E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0694571869E+00 (Ha/atom) Total free energy : -4.0555657495E+01 (Ha) -Band structure energy : 1.4892823989E+00 (Ha) +Band structure energy : 1.4892823990E+00 (Ha) Exchange correlation energy : -1.4988236176E+01 (Ha) Self and correction energy : -7.0153349896E+01 (Ha) --Entropy*kb*T : -2.0759276219E-04 (Ha) -Fermi level : 2.7826503566E-01 (Ha) -RMS force : 1.1308501459E-02 (Ha/Bohr) -Maximum force : 1.4700848768E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.7851007931E+00 (GPa) -Maximum stress : 9.5244323951E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.359 (sec) +-Entropy*kb*T : -2.0759276178E-04 (Ha) +Fermi level : 2.7826503565E-01 (Ha) +RMS force : 1.1308501448E-02 (Ha/Bohr) +Maximum force : 1.4700848737E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.7851007920E+00 (GPa) +Maximum stress : 9.5244323939E+00 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.360 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0695927450E+00 1.814E-03 0.028 -2 -5.0696001468E+00 9.591E-04 0.021 -3 -5.0696000468E+00 3.089E-04 0.022 -4 -5.0696000359E+00 1.552E-04 0.021 -5 -5.0696000352E+00 4.276E-05 0.020 -6 -5.0696000358E+00 1.702E-05 0.020 -7 -5.0696000341E+00 6.194E-06 0.020 -8 -5.0696000365E+00 2.237E-06 0.019 +2 -5.0696001468E+00 9.591E-04 0.020 +3 -5.0696000468E+00 3.089E-04 0.020 +4 -5.0696000359E+00 1.552E-04 0.020 +5 -5.0696000352E+00 4.276E-05 0.019 +6 -5.0696000358E+00 1.702E-05 0.018 +7 -5.0696000341E+00 6.194E-06 0.019 +8 -5.0696000365E+00 2.237E-06 0.018 9 -5.0696000325E+00 1.001E-06 0.018 -10 -5.0696000351E+00 2.729E-07 0.018 +10 -5.0696000351E+00 2.729E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0696000351E+00 (Ha/atom) Total free energy : -4.0556800281E+01 (Ha) -Band structure energy : 1.4795578016E+00 (Ha) +Band structure energy : 1.4795578017E+00 (Ha) Exchange correlation energy : -1.4988318195E+01 (Ha) Self and correction energy : -7.0153342469E+01 (Ha) --Entropy*kb*T : -2.6379980432E-04 (Ha) +-Entropy*kb*T : -2.6379980383E-04 (Ha) Fermi level : 2.7582158789E-01 (Ha) -RMS force : 4.4962634148E-03 (Ha/Bohr) -Maximum force : 1.0195119419E-02 (Ha/Bohr) +RMS force : 4.4962634105E-03 (Ha/Bohr) +Maximum force : 1.0195119412E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 7.8465728633E+00 (GPa) -Maximum stress : 9.4863179165E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.331 (sec) +Pressure : 7.8465728624E+00 (GPa) +Maximum stress : 9.4863179158E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.303 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0696394469E+00 9.377E-04 0.026 -2 -5.0696426604E+00 5.678E-04 0.020 -3 -5.0696426954E+00 2.599E-04 0.020 -4 -5.0696426995E+00 1.048E-04 0.022 -5 -5.0696427016E+00 3.820E-05 0.020 -6 -5.0696427012E+00 1.078E-05 0.047 -7 -5.0696426996E+00 4.920E-06 0.019 -8 -5.0696427007E+00 1.751E-06 0.019 -9 -5.0696427005E+00 5.205E-07 0.019 +1 -5.0696394469E+00 9.377E-04 0.023 +2 -5.0696426604E+00 5.678E-04 0.019 +3 -5.0696426954E+00 2.599E-04 0.019 +4 -5.0696426995E+00 1.048E-04 0.019 +5 -5.0696427016E+00 3.820E-05 0.019 +6 -5.0696427012E+00 1.078E-05 0.019 +7 -5.0696426996E+00 4.920E-06 0.018 +8 -5.0696427007E+00 1.751E-06 0.020 +9 -5.0696427005E+00 5.205E-07 0.017 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0696427005E+00 (Ha/atom) Total free energy : -4.0557141604E+01 (Ha) -Band structure energy : 1.4674998922E+00 (Ha) +Band structure energy : 1.4674998923E+00 (Ha) Exchange correlation energy : -1.4988071046E+01 (Ha) Self and correction energy : -7.0153330931E+01 (Ha) --Entropy*kb*T : -3.3618411545E-04 (Ha) +-Entropy*kb*T : -3.3618411471E-04 (Ha) Fermi level : 2.7511500970E-01 (Ha) -RMS force : 3.4425029494E-03 (Ha/Bohr) -Maximum force : 1.1550738767E-02 (Ha/Bohr) +RMS force : 3.4425029465E-03 (Ha/Bohr) +Maximum force : 1.1550738759E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 8.0316124624E+00 (GPa) -Maximum stress : 9.6098150756E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.334 (sec) +Pressure : 8.0316124611E+00 (GPa) +Maximum stress : 9.6098150747E+00 (GPa) +Time for stress calculation : 0.054 (sec) +Relax step time : 0.279 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0700572338E+00 1.001E-02 0.028 +1 -5.0700572338E+00 1.001E-02 0.024 2 -5.0702084430E+00 3.655E-03 0.021 -3 -5.0702092626E+00 2.235E-03 0.022 -4 -5.0702086487E+00 7.448E-04 0.022 -5 -5.0702086456E+00 2.927E-04 0.021 -6 -5.0702086350E+00 8.307E-05 0.020 -7 -5.0702086244E+00 2.302E-05 0.020 -8 -5.0702086216E+00 1.438E-05 0.022 -9 -5.0702086220E+00 3.222E-06 0.019 -10 -5.0702086303E+00 1.605E-06 0.018 -11 -5.0702086312E+00 5.664E-07 0.018 +3 -5.0702092626E+00 2.235E-03 0.021 +4 -5.0702086487E+00 7.448E-04 0.021 +5 -5.0702086456E+00 2.927E-04 0.020 +6 -5.0702086350E+00 8.307E-05 0.019 +7 -5.0702086244E+00 2.302E-05 0.018 +8 -5.0702086216E+00 1.438E-05 0.019 +9 -5.0702086220E+00 3.222E-06 0.018 +10 -5.0702086303E+00 1.605E-06 0.017 +11 -5.0702086312E+00 5.664E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0702086312E+00 (Ha/atom) Total free energy : -4.0561669049E+01 (Ha) -Band structure energy : 1.3926276189E+00 (Ha) +Band structure energy : 1.3926276191E+00 (Ha) Exchange correlation energy : -1.4985624021E+01 (Ha) Self and correction energy : -7.0153272257E+01 (Ha) --Entropy*kb*T : -8.3773024456E-04 (Ha) -Fermi level : 2.7571100069E-01 (Ha) -RMS force : 9.0582289701E-03 (Ha/Bohr) -Maximum force : 2.7340613920E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 9.1156999621E+00 (GPa) -Maximum stress : 1.0473225328E+01 (GPa) -Time for stress calculation : 0.065 (sec) -Relax step time : 0.361 (sec) +-Entropy*kb*T : -8.3773024282E-04 (Ha) +Fermi level : 2.7571100070E-01 (Ha) +RMS force : 9.0582289595E-03 (Ha/Bohr) +Maximum force : 2.7340613886E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 9.1156999607E+00 (GPa) +Maximum stress : 1.0473225327E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.325 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0717213173E+00 4.317E-02 0.027 -2 -5.0715420281E+00 1.219E-02 0.022 -3 -5.0715116349E+00 5.814E-03 0.022 -4 -5.0715003871E+00 1.936E-03 0.022 -5 -5.0714998645E+00 8.268E-04 0.022 -6 -5.0714997916E+00 2.247E-04 0.021 +1 -5.0717213173E+00 4.317E-02 0.026 +2 -5.0715420281E+00 1.219E-02 0.021 +3 -5.0715116349E+00 5.814E-03 0.021 +4 -5.0715003871E+00 1.936E-03 0.021 +5 -5.0714998645E+00 8.268E-04 0.021 +6 -5.0714997916E+00 2.247E-04 0.020 7 -5.0714997810E+00 7.322E-05 0.020 -8 -5.0714997752E+00 3.489E-05 0.021 -9 -5.0714997706E+00 8.277E-06 0.020 -10 -5.0714997730E+00 3.844E-06 0.020 -11 -5.0714997795E+00 1.144E-06 0.020 +8 -5.0714997752E+00 3.489E-05 0.030 +9 -5.0714997706E+00 8.277E-06 0.018 +10 -5.0714997730E+00 3.844E-06 0.018 +11 -5.0714997795E+00 1.144E-06 0.017 12 -5.0714997889E+00 4.370E-07 0.018 Total number of SCF: 12 ==================================================================== @@ -744,232 +748,232 @@ Total number of SCF: 12 ==================================================================== Free energy per atom : -5.0714997889E+00 (Ha/atom) Total free energy : -4.0571998311E+01 (Ha) -Band structure energy : 1.3066176712E+00 (Ha) +Band structure energy : 1.3066176713E+00 (Ha) Exchange correlation energy : -1.4983901071E+01 (Ha) Self and correction energy : -7.0153240159E+01 (Ha) --Entropy*kb*T : -1.8914784952E-03 (Ha) +-Entropy*kb*T : -1.8914784951E-03 (Ha) Fermi level : 2.7336795681E-01 (Ha) -RMS force : 1.7503368278E-02 (Ha/Bohr) -Maximum force : 5.2629759032E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 9.8783667985E+00 (GPa) -Maximum stress : 1.1469736149E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.385 (sec) +RMS force : 1.7503368264E-02 (Ha/Bohr) +Maximum force : 5.2629758997E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 9.8783667976E+00 (GPa) +Maximum stress : 1.1469736146E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.363 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0734260551E+00 2.040E-02 0.027 -2 -5.0734368090E+00 8.893E-03 0.022 -3 -5.0734227778E+00 4.791E-03 0.022 -4 -5.0734152776E+00 1.427E-03 0.022 -5 -5.0734149752E+00 6.910E-04 0.022 -6 -5.0734149163E+00 2.187E-04 0.021 -7 -5.0734149111E+00 6.920E-05 0.020 -8 -5.0734149080E+00 2.891E-05 0.020 +1 -5.0734260551E+00 2.040E-02 0.026 +2 -5.0734368090E+00 8.893E-03 0.021 +3 -5.0734227778E+00 4.791E-03 0.021 +4 -5.0734152776E+00 1.427E-03 0.021 +5 -5.0734149752E+00 6.910E-04 0.021 +6 -5.0734149163E+00 2.187E-04 0.020 +7 -5.0734149111E+00 6.920E-05 0.019 +8 -5.0734149080E+00 2.891E-05 0.019 9 -5.0734149068E+00 1.075E-05 0.020 -10 -5.0734149144E+00 2.413E-06 0.018 -11 -5.0734149080E+00 1.091E-06 0.019 -12 -5.0734149130E+00 3.309E-07 0.019 +10 -5.0734149144E+00 2.413E-06 0.017 +11 -5.0734149080E+00 1.091E-06 0.018 +12 -5.0734149130E+00 3.309E-07 0.017 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0734149130E+00 (Ha/atom) Total free energy : -4.0587319304E+01 (Ha) -Band structure energy : 1.2268165761E+00 (Ha) +Band structure energy : 1.2268165762E+00 (Ha) Exchange correlation energy : -1.4987367949E+01 (Ha) Self and correction energy : -7.0153228383E+01 (Ha) --Entropy*kb*T : -1.7509360641E-03 (Ha) -Fermi level : 2.6885818350E-01 (Ha) -RMS force : 2.4867059539E-02 (Ha/Bohr) -Maximum force : 7.0173593266E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.0167079169E+01 (GPa) -Maximum stress : 1.3521276332E+01 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.387 (sec) +-Entropy*kb*T : -1.7509360648E-03 (Ha) +Fermi level : 2.6885818351E-01 (Ha) +RMS force : 2.4867059530E-02 (Ha/Bohr) +Maximum force : 7.0173593247E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 1.0167079168E+01 (GPa) +Maximum stress : 1.3521276329E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.352 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0757189581E+00 1.946E-02 0.029 -2 -5.0757265852E+00 8.635E-03 0.022 -3 -5.0757167564E+00 5.079E-03 0.023 -4 -5.0757123909E+00 1.156E-03 0.022 +1 -5.0757189581E+00 1.946E-02 0.026 +2 -5.0757265852E+00 8.635E-03 0.021 +3 -5.0757167564E+00 5.079E-03 0.022 +4 -5.0757123909E+00 1.156E-03 0.021 5 -5.0757122169E+00 5.191E-04 0.021 6 -5.0757121762E+00 1.889E-04 0.021 -7 -5.0757121798E+00 5.224E-05 0.020 -8 -5.0757121764E+00 2.389E-05 0.020 -9 -5.0757121778E+00 5.708E-06 0.020 -10 -5.0757121798E+00 2.463E-06 0.020 -11 -5.0757121773E+00 9.652E-07 0.020 +7 -5.0757121798E+00 5.224E-05 0.019 +8 -5.0757121764E+00 2.389E-05 0.019 +9 -5.0757121778E+00 5.708E-06 0.019 +10 -5.0757121798E+00 2.463E-06 0.018 +11 -5.0757121773E+00 9.652E-07 0.018 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0757121773E+00 (Ha/atom) Total free energy : -4.0605697419E+01 (Ha) -Band structure energy : 1.1525286705E+00 (Ha) +Band structure energy : 1.1525286706E+00 (Ha) Exchange correlation energy : -1.4994370557E+01 (Ha) Self and correction energy : -7.0153234165E+01 (Ha) --Entropy*kb*T : -1.1592710381E-03 (Ha) -Fermi level : 2.6139467873E-01 (Ha) -RMS force : 2.8071476508E-02 (Ha/Bohr) -Maximum force : 7.6804532971E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) +-Entropy*kb*T : -1.1592710394E-03 (Ha) +Fermi level : 2.6139467874E-01 (Ha) +RMS force : 2.8071476505E-02 (Ha/Bohr) +Maximum force : 7.6804532967E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.0088927470E+01 (GPa) -Maximum stress : 1.4625631640E+01 (GPa) -Time for stress calculation : 0.065 (sec) -Relax step time : 0.366 (sec) +Maximum stress : 1.4625631639E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0780298652E+00 6.776E-03 0.027 -2 -5.0780662498E+00 3.886E-03 0.022 -3 -5.0780643105E+00 2.168E-03 0.022 -4 -5.0780635253E+00 6.674E-04 0.022 -5 -5.0780634775E+00 2.381E-04 0.021 +1 -5.0780298652E+00 6.776E-03 0.025 +2 -5.0780662498E+00 3.886E-03 0.021 +3 -5.0780643105E+00 2.168E-03 0.021 +4 -5.0780635253E+00 6.674E-04 0.021 +5 -5.0780634775E+00 2.381E-04 0.020 6 -5.0780634731E+00 1.142E-04 0.020 -7 -5.0780634683E+00 2.966E-05 0.020 -8 -5.0780634683E+00 1.616E-05 0.020 -9 -5.0780634688E+00 4.262E-06 0.020 -10 -5.0780634728E+00 1.050E-06 0.046 -11 -5.0780634670E+00 6.170E-07 0.019 +7 -5.0780634683E+00 2.966E-05 0.018 +8 -5.0780634683E+00 1.616E-05 0.019 +9 -5.0780634688E+00 4.262E-06 0.018 +10 -5.0780634728E+00 1.050E-06 0.018 +11 -5.0780634670E+00 6.170E-07 0.018 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0780634670E+00 (Ha/atom) Total free energy : -4.0624507736E+01 (Ha) -Band structure energy : 1.0862255669E+00 (Ha) +Band structure energy : 1.0862255670E+00 (Ha) Exchange correlation energy : -1.5004635863E+01 (Ha) Self and correction energy : -7.0153240338E+01 (Ha) --Entropy*kb*T : -4.1230573471E-04 (Ha) -Fermi level : 2.5272079846E-01 (Ha) +-Entropy*kb*T : -4.1230573584E-04 (Ha) +Fermi level : 2.5272079847E-01 (Ha) RMS force : 2.8220855884E-02 (Ha/Bohr) -Maximum force : 7.5361414344E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 1.0104182375E+01 (GPa) +Maximum force : 7.5361414352E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 1.0104182374E+01 (GPa) Maximum stress : 1.5025418588E+01 (GPa) -Time for stress calculation : 0.065 (sec) -Relax step time : 0.386 (sec) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.329 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0803281359E+00 7.584E-03 0.028 -2 -5.0803525463E+00 3.466E-03 0.023 -3 -5.0803504915E+00 2.000E-03 0.022 +1 -5.0803281359E+00 7.584E-03 0.025 +2 -5.0803525463E+00 3.466E-03 0.021 +3 -5.0803504915E+00 2.000E-03 0.021 4 -5.0803494052E+00 4.490E-04 0.021 -5 -5.0803493942E+00 2.609E-04 0.021 -6 -5.0803493897E+00 5.279E-05 0.021 -7 -5.0803493920E+00 2.082E-05 0.020 -8 -5.0803493904E+00 1.072E-05 0.020 +5 -5.0803493942E+00 2.609E-04 0.020 +6 -5.0803493897E+00 5.279E-05 0.019 +7 -5.0803493920E+00 2.082E-05 0.019 +8 -5.0803493904E+00 1.072E-05 0.019 9 -5.0803493932E+00 3.227E-06 0.019 10 -5.0803493884E+00 1.170E-06 0.019 -11 -5.0803493916E+00 5.454E-07 0.019 +11 -5.0803493916E+00 5.454E-07 0.018 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0803493916E+00 (Ha/atom) Total free energy : -4.0642795133E+01 (Ha) -Band structure energy : 1.0279322253E+00 (Ha) +Band structure energy : 1.0279322254E+00 (Ha) Exchange correlation energy : -1.5019188938E+01 (Ha) Self and correction energy : -7.0153236076E+01 (Ha) --Entropy*kb*T : -1.2710018276E-04 (Ha) +-Entropy*kb*T : -1.2710018261E-04 (Ha) Fermi level : 2.4660495475E-01 (Ha) -RMS force : 2.5350994692E-02 (Ha/Bohr) -Maximum force : 6.4917041515E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 1.0839979061E+01 (GPa) -Maximum stress : 1.4640709658E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.364 (sec) +RMS force : 2.5350994701E-02 (Ha/Bohr) +Maximum force : 6.4917041543E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) +Pressure : 1.0839979059E+01 (GPa) +Maximum stress : 1.4640709659E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.332 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0821950340E+00 1.178E-02 0.030 -2 -5.0822010354E+00 4.825E-03 0.022 -3 -5.0821957893E+00 2.606E-03 0.022 -4 -5.0821934432E+00 4.547E-04 0.021 +1 -5.0821950340E+00 1.178E-02 0.025 +2 -5.0822010354E+00 4.825E-03 0.021 +3 -5.0821957893E+00 2.606E-03 0.021 +4 -5.0821934432E+00 4.547E-04 0.020 5 -5.0821934123E+00 2.414E-04 0.021 -6 -5.0821934015E+00 5.619E-05 0.020 -7 -5.0821934003E+00 2.588E-05 0.020 -8 -5.0821934016E+00 7.983E-06 0.020 -9 -5.0821934022E+00 2.340E-06 0.019 +6 -5.0821934015E+00 5.619E-05 0.019 +7 -5.0821934003E+00 2.588E-05 0.019 +8 -5.0821934016E+00 7.983E-06 0.018 +9 -5.0821934022E+00 2.340E-06 0.018 10 -5.0821933970E+00 1.070E-06 0.018 -11 -5.0821934011E+00 3.485E-07 0.018 +11 -5.0821934011E+00 3.485E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0821934011E+00 (Ha/atom) Total free energy : -4.0657547209E+01 (Ha) -Band structure energy : 9.6877081499E-01 (Ha) +Band structure energy : 9.6877081510E-01 (Ha) Exchange correlation energy : -1.5036643104E+01 (Ha) Self and correction energy : -7.0153220663E+01 (Ha) -Entropy*kb*T : -2.2572320791E-04 (Ha) -Fermi level : 2.4851641900E-01 (Ha) -RMS force : 1.8050292869E-02 (Ha/Bohr) -Maximum force : 4.1676558945E-02 (Ha/Bohr) +Fermi level : 2.4851641899E-01 (Ha) +RMS force : 1.8050292880E-02 (Ha/Bohr) +Maximum force : 4.1676558994E-02 (Ha/Bohr) Time for force calculation : 0.035 (sec) -Pressure : 1.2473549915E+01 (GPa) -Maximum stress : 1.7427619201E+01 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.363 (sec) +Pressure : 1.2473549912E+01 (GPa) +Maximum stress : 1.7427619193E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.331 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0833949127E+00 9.414E-03 0.026 -2 -5.0834206364E+00 6.131E-03 0.023 +2 -5.0834206364E+00 6.131E-03 0.022 3 -5.0834012021E+00 2.461E-03 0.022 -4 -5.0833988475E+00 9.644E-04 0.022 +4 -5.0833988475E+00 9.644E-04 0.021 5 -5.0833986224E+00 3.484E-04 0.021 -6 -5.0833986061E+00 1.581E-04 0.022 -7 -5.0833986036E+00 3.742E-05 0.020 -8 -5.0833986027E+00 1.925E-05 0.022 -9 -5.0833986038E+00 6.082E-06 0.019 +6 -5.0833986061E+00 1.581E-04 0.020 +7 -5.0833986036E+00 3.742E-05 0.018 +8 -5.0833986027E+00 1.925E-05 0.019 +9 -5.0833986038E+00 6.082E-06 0.022 10 -5.0833986003E+00 1.947E-06 0.019 -11 -5.0833986022E+00 9.278E-07 0.019 +11 -5.0833986022E+00 9.278E-07 0.018 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0833986022E+00 (Ha/atom) Total free energy : -4.0667188818E+01 (Ha) -Band structure energy : 8.9978666182E-01 (Ha) +Band structure energy : 8.9978666193E-01 (Ha) Exchange correlation energy : -1.5049265055E+01 (Ha) Self and correction energy : -7.0153203953E+01 (Ha) --Entropy*kb*T : -9.7921441349E-05 (Ha) -Fermi level : 2.5279993449E-01 (Ha) -RMS force : 1.8087100944E-02 (Ha/Bohr) -Maximum force : 3.7472169424E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.4444268833E+01 (GPa) -Maximum stress : 2.2521406649E+01 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.369 (sec) +-Entropy*kb*T : -9.7921441807E-05 (Ha) +Fermi level : 2.5279993448E-01 (Ha) +RMS force : 1.8087100932E-02 (Ha/Bohr) +Maximum force : 3.7472169393E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.4444268830E+01 (GPa) +Maximum stress : 2.2521406638E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.341 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0851176285E+00 2.131E-02 0.027 -2 -5.0851070458E+00 1.094E-02 0.023 -3 -5.0850759296E+00 5.460E-03 0.025 -4 -5.0850654776E+00 1.024E-03 0.022 -5 -5.0850652840E+00 6.818E-04 0.022 -6 -5.0850651970E+00 1.568E-04 0.021 -7 -5.0850651958E+00 6.818E-05 0.021 -8 -5.0850651948E+00 2.481E-05 0.021 +1 -5.0851176285E+00 2.131E-02 0.026 +2 -5.0851070458E+00 1.094E-02 0.022 +3 -5.0850759296E+00 5.460E-03 0.022 +4 -5.0850654776E+00 1.024E-03 0.021 +5 -5.0850652840E+00 6.818E-04 0.021 +6 -5.0850651970E+00 1.568E-04 0.020 +7 -5.0850651958E+00 6.818E-05 0.019 +8 -5.0850651947E+00 2.481E-05 0.020 9 -5.0850651940E+00 6.485E-06 0.020 -10 -5.0850651925E+00 3.230E-06 0.019 -11 -5.0850651885E+00 1.390E-06 0.019 +10 -5.0850651925E+00 3.230E-06 0.020 +11 -5.0850651885E+00 1.390E-06 0.018 12 -5.0850651921E+00 5.900E-07 0.018 Total number of SCF: 12 ==================================================================== @@ -977,401 +981,401 @@ Total number of SCF: 12 ==================================================================== Free energy per atom : -5.0850651921E+00 (Ha/atom) Total free energy : -4.0680521537E+01 (Ha) -Band structure energy : 8.6187696718E-01 (Ha) +Band structure energy : 8.6187696724E-01 (Ha) Exchange correlation energy : -1.5042604587E+01 (Ha) Self and correction energy : -7.0153196450E+01 (Ha) --Entropy*kb*T : -7.9352583902E-07 (Ha) -Fermi level : 2.5588777784E-01 (Ha) -RMS force : 2.3398804175E-02 (Ha/Bohr) -Maximum force : 5.3869090345E-02 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +-Entropy*kb*T : -7.9352584861E-07 (Ha) +Fermi level : 2.5588777783E-01 (Ha) +RMS force : 2.3398804166E-02 (Ha/Bohr) +Maximum force : 5.3869090319E-02 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 1.4722166491E+01 (GPa) -Maximum stress : 2.6833098260E+01 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.390 (sec) +Maximum stress : 2.6833098254E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.360 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0873098191E+00 1.419E-02 0.028 -2 -5.0873641623E+00 9.056E-03 0.023 -3 -5.0873511797E+00 3.212E-03 0.022 -4 -5.0873498834E+00 9.124E-04 0.021 -5 -5.0873497853E+00 3.823E-04 0.022 -6 -5.0873497525E+00 9.717E-05 0.021 -7 -5.0873497540E+00 3.546E-05 0.020 +1 -5.0873098191E+00 1.419E-02 0.025 +2 -5.0873641623E+00 9.056E-03 0.022 +3 -5.0873511797E+00 3.212E-03 0.021 +4 -5.0873498834E+00 9.124E-04 0.023 +5 -5.0873497853E+00 3.823E-04 0.021 +6 -5.0873497525E+00 9.717E-05 0.020 +7 -5.0873497540E+00 3.546E-05 0.019 8 -5.0873497534E+00 1.886E-05 0.020 -9 -5.0873497532E+00 4.057E-06 0.020 -10 -5.0873497518E+00 1.354E-06 0.018 -11 -5.0873497546E+00 7.077E-07 0.019 +9 -5.0873497532E+00 4.057E-06 0.019 +10 -5.0873497518E+00 1.354E-06 0.019 +11 -5.0873497546E+00 7.077E-07 0.018 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0873497546E+00 (Ha/atom) Total free energy : -4.0698798037E+01 (Ha) -Band structure energy : 8.2231447363E-01 (Ha) +Band structure energy : 8.2231447370E-01 (Ha) Exchange correlation energy : -1.5036594235E+01 (Ha) Self and correction energy : -7.0153185817E+01 (Ha) --Entropy*kb*T : -1.3757828020E-10 (Ha) -Fermi level : 2.5945169756E-01 (Ha) -RMS force : 2.7021603816E-02 (Ha/Bohr) -Maximum force : 6.5505429825E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +-Entropy*kb*T : -1.3757827876E-10 (Ha) +Fermi level : 2.5945169359E-01 (Ha) +RMS force : 2.7021603811E-02 (Ha/Bohr) +Maximum force : 6.5505429809E-02 (Ha/Bohr) +Time for force calculation : 0.037 (sec) Pressure : 1.4623668948E+01 (GPa) -Maximum stress : 2.9708015953E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.363 (sec) +Maximum stress : 2.9708015949E+01 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.340 (sec) =================================================================== Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0898839030E+00 8.501E-03 0.027 -2 -5.0899590460E+00 5.732E-03 0.023 -3 -5.0899572479E+00 1.972E-03 0.022 -4 -5.0899570743E+00 5.348E-04 0.021 +1 -5.0898839029E+00 8.501E-03 0.025 +2 -5.0899590460E+00 5.732E-03 0.021 +3 -5.0899572479E+00 1.972E-03 0.021 +4 -5.0899570743E+00 5.348E-04 0.020 5 -5.0899570301E+00 1.730E-04 0.021 -6 -5.0899570219E+00 4.138E-05 0.021 -7 -5.0899570225E+00 2.754E-05 0.023 -8 -5.0899570232E+00 7.107E-06 0.020 -9 -5.0899570202E+00 1.991E-06 0.019 -10 -5.0899570215E+00 1.181E-06 0.019 -11 -5.0899570222E+00 3.292E-07 0.018 +6 -5.0899570219E+00 4.138E-05 0.019 +7 -5.0899570225E+00 2.754E-05 0.019 +8 -5.0899570231E+00 7.107E-06 0.019 +9 -5.0899570202E+00 1.991E-06 0.018 +10 -5.0899570215E+00 1.181E-06 0.018 +11 -5.0899570222E+00 3.292E-07 0.017 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0899570222E+00 (Ha/atom) Total free energy : -4.0719656178E+01 (Ha) -Band structure energy : 7.8599922393E-01 (Ha) +Band structure energy : 7.8599922399E-01 (Ha) Exchange correlation energy : -1.5032763669E+01 (Ha) Self and correction energy : -7.0153176591E+01 (Ha) --Entropy*kb*T : -1.0391607525E-12 (Ha) -Fermi level : 2.6655267070E-01 (Ha) -RMS force : 2.8633545184E-02 (Ha/Bohr) -Maximum force : 7.2207139236E-02 (Ha/Bohr) +-Entropy*kb*T : -1.0388960037E-12 (Ha) +Fermi level : 2.6655247153E-01 (Ha) +RMS force : 2.8633545182E-02 (Ha/Bohr) +Maximum force : 7.2207139229E-02 (Ha/Bohr) Time for force calculation : 0.035 (sec) -Pressure : 1.4324893534E+01 (GPa) -Maximum stress : 3.1837432680E+01 (GPa) -Time for stress calculation : 0.067 (sec) -Relax step time : 0.364 (sec) +Pressure : 1.4324893535E+01 (GPa) +Maximum stress : 3.1837432677E+01 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.331 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0926112084E+00 6.279E-03 0.027 -2 -5.0926858238E+00 4.272E-03 0.024 +1 -5.0926112084E+00 6.279E-03 0.025 +2 -5.0926858238E+00 4.272E-03 0.022 3 -5.0926853997E+00 1.544E-03 0.024 -4 -5.0926853994E+00 4.479E-04 0.021 -5 -5.0926853751E+00 1.191E-04 0.021 -6 -5.0926853677E+00 4.942E-05 0.021 +4 -5.0926853994E+00 4.479E-04 0.020 +5 -5.0926853751E+00 1.191E-04 0.020 +6 -5.0926853677E+00 4.942E-05 0.019 7 -5.0926853665E+00 1.378E-05 0.020 -8 -5.0926853645E+00 4.213E-06 0.019 -9 -5.0926853618E+00 1.903E-06 0.019 -10 -5.0926853748E+00 6.175E-07 0.019 +8 -5.0926853645E+00 4.213E-06 0.018 +9 -5.0926853618E+00 1.903E-06 0.018 +10 -5.0926853747E+00 6.175E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.0926853748E+00 (Ha/atom) +Free energy per atom : -5.0926853747E+00 (Ha/atom) Total free energy : -4.0741482998E+01 (Ha) -Band structure energy : 7.5055333989E-01 (Ha) +Band structure energy : 7.5055333996E-01 (Ha) Exchange correlation energy : -1.5032397410E+01 (Ha) Self and correction energy : -7.0153180564E+01 (Ha) --Entropy*kb*T : -1.0399696497E-12 (Ha) -Fermi level : 2.7112502199E-01 (Ha) -RMS force : 2.8549881832E-02 (Ha/Bohr) -Maximum force : 7.3367947610E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) +-Entropy*kb*T : -1.0411420093E-12 (Ha) +Fermi level : 2.7112590261E-01 (Ha) +RMS force : 2.8549881834E-02 (Ha/Bohr) +Maximum force : 7.3367947614E-02 (Ha/Bohr) +Time for force calculation : 0.063 (sec) Pressure : 1.4053641947E+01 (GPa) -Maximum stress : 3.3459274024E+01 (GPa) -Time for stress calculation : 0.077 (sec) -Relax step time : 0.355 (sec) +Maximum stress : 3.3459274021E+01 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.345 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0952644087E+00 5.533E-03 0.027 -2 -5.0953388694E+00 3.879E-03 0.022 -3 -5.0953388182E+00 1.538E-03 0.022 -4 -5.0953387780E+00 3.076E-04 0.021 -5 -5.0953387598E+00 8.669E-05 0.021 -6 -5.0953387568E+00 5.120E-05 0.021 -7 -5.0953387523E+00 1.217E-05 0.020 -8 -5.0953387573E+00 5.830E-06 0.034 -9 -5.0953387513E+00 1.876E-06 0.027 -10 -5.0953387550E+00 6.030E-07 0.018 +1 -5.0952644086E+00 5.533E-03 0.025 +2 -5.0953388694E+00 3.879E-03 0.021 +3 -5.0953388182E+00 1.538E-03 0.021 +4 -5.0953387780E+00 3.076E-04 0.020 +5 -5.0953387598E+00 8.669E-05 0.019 +6 -5.0953387568E+00 5.120E-05 0.020 +7 -5.0953387523E+00 1.217E-05 0.019 +8 -5.0953387573E+00 5.830E-06 0.019 +9 -5.0953387513E+00 1.876E-06 0.018 +10 -5.0953387550E+00 6.030E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0953387550E+00 (Ha/atom) Total free energy : -4.0762710040E+01 (Ha) -Band structure energy : 7.1135052409E-01 (Ha) +Band structure energy : 7.1135052416E-01 (Ha) Exchange correlation energy : -1.5037274484E+01 (Ha) Self and correction energy : -7.0153190558E+01 (Ha) --Entropy*kb*T : -1.0376006051E-12 (Ha) -Fermi level : 2.7124362104E-01 (Ha) -RMS force : 2.5781650986E-02 (Ha/Bohr) -Maximum force : 6.5889865075E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.4094856507E+01 (GPa) -Maximum stress : 3.4651255863E+01 (GPa) -Time for stress calculation : 0.069 (sec) -Relax step time : 0.367 (sec) +-Entropy*kb*T : -1.0381237354E-12 (Ha) +Fermi level : 2.7124401499E-01 (Ha) +RMS force : 2.5781650994E-02 (Ha/Bohr) +Maximum force : 6.5889865099E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.4094856506E+01 (GPa) +Maximum stress : 3.4651255861E+01 (GPa) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.316 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0973996067E+00 5.760E-03 0.026 -2 -5.0974722968E+00 4.120E-03 0.023 -3 -5.0974717019E+00 1.403E-03 0.022 +1 -5.0973996067E+00 5.760E-03 0.025 +2 -5.0974722968E+00 4.120E-03 0.021 +3 -5.0974717019E+00 1.403E-03 0.021 4 -5.0974715956E+00 2.204E-04 0.021 -5 -5.0974715785E+00 8.721E-05 0.020 -6 -5.0974715786E+00 3.671E-05 0.020 -7 -5.0974715812E+00 9.784E-06 0.020 -8 -5.0974715810E+00 2.700E-06 0.020 -9 -5.0974715811E+00 1.203E-06 0.019 -10 -5.0974715888E+00 4.264E-07 0.018 +5 -5.0974715785E+00 8.721E-05 0.019 +6 -5.0974715786E+00 3.671E-05 0.019 +7 -5.0974715812E+00 9.784E-06 0.019 +8 -5.0974715810E+00 2.700E-06 0.018 +9 -5.0974715811E+00 1.203E-06 0.018 +10 -5.0974715888E+00 4.264E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0974715888E+00 (Ha/atom) Total free energy : -4.0779772710E+01 (Ha) -Band structure energy : 6.6334075572E-01 (Ha) +Band structure energy : 6.6334075581E-01 (Ha) Exchange correlation energy : -1.5049075490E+01 (Ha) Self and correction energy : -7.0153210783E+01 (Ha) --Entropy*kb*T : -1.0393574906E-12 (Ha) -Fermi level : 2.6981385063E-01 (Ha) -RMS force : 1.8902565002E-02 (Ha/Bohr) -Maximum force : 4.4225588388E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.4863743065E+01 (GPa) -Maximum stress : 3.5431376313E+01 (GPa) -Time for stress calculation : 0.069 (sec) -Relax step time : 0.343 (sec) +-Entropy*kb*T : -1.0399814318E-12 (Ha) +Fermi level : 2.6981431970E-01 (Ha) +RMS force : 1.8902565020E-02 (Ha/Bohr) +Maximum force : 4.4225588444E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.4863743063E+01 (GPa) +Maximum stress : 3.5431376312E+01 (GPa) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.315 (sec) =================================================================== Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0984794024E+00 1.054E-02 0.026 -2 -5.0985451979E+00 7.326E-03 0.023 -3 -5.0985444983E+00 1.402E-03 0.022 -4 -5.0985444511E+00 4.541E-04 0.021 -5 -5.0985443952E+00 1.372E-04 0.022 -6 -5.0985443966E+00 3.120E-05 0.020 -7 -5.0985443985E+00 1.979E-05 0.020 -8 -5.0985444008E+00 4.468E-06 0.020 -9 -5.0985443969E+00 1.864E-06 0.019 -10 -5.0985443987E+00 8.517E-07 0.019 +1 -5.0984794024E+00 1.054E-02 0.025 +2 -5.0985451979E+00 7.326E-03 0.021 +3 -5.0985444983E+00 1.402E-03 0.021 +4 -5.0985444511E+00 4.541E-04 0.020 +5 -5.0985443952E+00 1.372E-04 0.020 +6 -5.0985443966E+00 3.120E-05 0.019 +7 -5.0985443985E+00 1.979E-05 0.019 +8 -5.0985444008E+00 4.468E-06 0.019 +9 -5.0985443969E+00 1.864E-06 0.018 +10 -5.0985443987E+00 8.517E-07 0.018 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0985443987E+00 (Ha/atom) Total free energy : -4.0788355189E+01 (Ha) -Band structure energy : 6.0647643560E-01 (Ha) +Band structure energy : 6.0647643569E-01 (Ha) Exchange correlation energy : -1.5068005712E+01 (Ha) Self and correction energy : -7.0153233617E+01 (Ha) --Entropy*kb*T : -1.0402390052E-12 (Ha) -Fermi level : 2.6802333820E-01 (Ha) -RMS force : 8.6639067186E-03 (Ha/Bohr) -Maximum force : 1.5533556700E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.6734922290E+01 (GPa) -Maximum stress : 3.5516275734E+01 (GPa) -Time for stress calculation : 0.069 (sec) -Relax step time : 0.346 (sec) +-Entropy*kb*T : -1.0395022158E-12 (Ha) +Fermi level : 2.6802278440E-01 (Ha) +RMS force : 8.6639067211E-03 (Ha/Bohr) +Maximum force : 1.5533556707E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.6734922286E+01 (GPa) +Maximum stress : 3.5516275736E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.318 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0987235441E+00 1.529E-02 0.027 -2 -5.0987097060E+00 1.058E-02 0.023 -3 -5.0986966657E+00 1.324E-03 0.023 -4 -5.0986962847E+00 3.436E-04 0.021 -5 -5.0986962687E+00 1.889E-04 0.021 -6 -5.0986962687E+00 4.290E-05 0.020 -7 -5.0986962665E+00 2.209E-05 0.021 -8 -5.0986962686E+00 6.852E-06 0.020 -9 -5.0986962649E+00 1.912E-06 0.019 +1 -5.0987235441E+00 1.529E-02 0.026 +2 -5.0987097060E+00 1.058E-02 0.022 +3 -5.0986966657E+00 1.324E-03 0.021 +4 -5.0986962847E+00 3.436E-04 0.020 +5 -5.0986962687E+00 1.889E-04 0.020 +6 -5.0986962687E+00 4.290E-05 0.019 +7 -5.0986962665E+00 2.209E-05 0.019 +8 -5.0986962686E+00 6.852E-06 0.019 +9 -5.0986962649E+00 1.912E-06 0.018 10 -5.0986962686E+00 1.083E-06 0.019 -11 -5.0986962682E+00 3.029E-07 0.019 +11 -5.0986962682E+00 3.029E-07 0.016 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0986962682E+00 (Ha/atom) Total free energy : -4.0789570146E+01 (Ha) -Band structure energy : 6.1367702760E-01 (Ha) +Band structure energy : 6.1367702761E-01 (Ha) Exchange correlation energy : -1.5064756207E+01 (Ha) Self and correction energy : -7.0153232955E+01 (Ha) --Entropy*kb*T : -1.0406064641E-12 (Ha) -Fermi level : 2.6793561766E-01 (Ha) -RMS force : 6.9542417081E-03 (Ha/Bohr) -Maximum force : 9.6935284898E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0373969292E-12 (Ha) +Fermi level : 2.6793320327E-01 (Ha) +RMS force : 6.9542417117E-03 (Ha/Bohr) +Maximum force : 9.6935284954E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) Pressure : 1.6496218249E+01 (GPa) -Maximum stress : 3.4623876603E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.368 (sec) +Maximum stress : 3.4623876606E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.336 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989313606E+00 6.418E-03 0.026 2 -5.0989771599E+00 4.107E-03 0.022 -3 -5.0989714720E+00 1.001E-03 0.022 -4 -5.0989712851E+00 4.674E-04 0.022 -5 -5.0989712491E+00 1.664E-04 0.021 -6 -5.0989712468E+00 4.123E-05 0.021 -7 -5.0989712482E+00 2.189E-05 0.020 -8 -5.0989712509E+00 4.583E-06 0.020 -9 -5.0989712488E+00 2.593E-06 0.020 -10 -5.0989712488E+00 6.405E-07 0.019 +3 -5.0989714720E+00 1.001E-03 0.020 +4 -5.0989712851E+00 4.674E-04 0.021 +5 -5.0989712491E+00 1.664E-04 0.020 +6 -5.0989712468E+00 4.123E-05 0.019 +7 -5.0989712482E+00 2.189E-05 0.019 +8 -5.0989712509E+00 4.583E-06 0.019 +9 -5.0989712488E+00 2.593E-06 0.019 +10 -5.0989712488E+00 6.405E-07 0.017 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989712488E+00 (Ha/atom) Total free energy : -4.0791769990E+01 (Ha) -Band structure energy : 6.2870964603E-01 (Ha) +Band structure energy : 6.2870964588E-01 (Ha) Exchange correlation energy : -1.5056930982E+01 (Ha) Self and correction energy : -7.0153233520E+01 (Ha) --Entropy*kb*T : -1.0397237008E-12 (Ha) -Fermi level : 2.6521957158E-01 (Ha) -RMS force : 2.4191747327E-03 (Ha/Bohr) -Maximum force : 4.9416702049E-03 (Ha/Bohr) +-Entropy*kb*T : -1.0416342890E-12 (Ha) +Fermi level : 2.6522100654E-01 (Ha) +RMS force : 2.4191747030E-03 (Ha/Bohr) +Maximum force : 4.9416701871E-03 (Ha/Bohr) Time for force calculation : 0.037 (sec) -Pressure : 1.6125783507E+01 (GPa) -Maximum stress : 3.2548868130E+01 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.348 (sec) +Pressure : 1.6125783513E+01 (GPa) +Maximum stress : 3.2548868133E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.320 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0989789837E+00 3.880E-03 0.027 -2 -5.0989763674E+00 2.473E-03 0.022 -3 -5.0989740238E+00 4.588E-04 0.024 -4 -5.0989739972E+00 2.338E-04 0.021 -5 -5.0989739936E+00 7.588E-05 0.021 -6 -5.0989739945E+00 1.977E-05 0.020 -7 -5.0989739928E+00 1.099E-05 0.021 -8 -5.0989739928E+00 3.205E-06 0.020 -9 -5.0989739940E+00 1.003E-06 0.019 -10 -5.0989739941E+00 5.073E-07 0.019 +1 -5.0989789837E+00 3.880E-03 0.025 +2 -5.0989763674E+00 2.473E-03 0.021 +3 -5.0989740238E+00 4.588E-04 0.021 +4 -5.0989739972E+00 2.338E-04 0.020 +5 -5.0989739936E+00 7.588E-05 0.020 +6 -5.0989739945E+00 1.977E-05 0.019 +7 -5.0989739928E+00 1.099E-05 0.019 +8 -5.0989739928E+00 3.205E-06 0.019 +9 -5.0989739940E+00 1.003E-06 0.018 +10 -5.0989739941E+00 5.073E-07 0.018 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989739941E+00 (Ha/atom) Total free energy : -4.0791791953E+01 (Ha) -Band structure energy : 6.4496587379E-01 (Ha) +Band structure energy : 6.4496587406E-01 (Ha) Exchange correlation energy : -1.5050143151E+01 (Ha) Self and correction energy : -7.0153251100E+01 (Ha) --Entropy*kb*T : -1.0411082335E-12 (Ha) -Fermi level : 2.6303926771E-01 (Ha) -RMS force : 2.5273243676E-03 (Ha/Bohr) -Maximum force : 4.6317221905E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.5398901041E+01 (GPa) -Maximum stress : 3.1447446945E+01 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.347 (sec) +-Entropy*kb*T : -1.0391293649E-12 (Ha) +Fermi level : 2.6303778066E-01 (Ha) +RMS force : 2.5273243772E-03 (Ha/Bohr) +Maximum force : 4.6317221508E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.5398901030E+01 (GPa) +Maximum stress : 3.1447446938E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.317 (sec) =================================================================== Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0989717277E+00 1.159E-03 0.027 -2 -5.0989717599E+00 7.169E-04 0.022 -3 -5.0989715383E+00 1.487E-04 0.021 +1 -5.0989717277E+00 1.159E-03 0.025 +2 -5.0989717599E+00 7.169E-04 0.021 +3 -5.0989715383E+00 1.487E-04 0.020 4 -5.0989715381E+00 7.110E-05 0.020 -5 -5.0989715364E+00 2.812E-05 0.021 -6 -5.0989715348E+00 5.693E-06 0.019 -7 -5.0989715321E+00 3.628E-06 0.020 -8 -5.0989715346E+00 7.563E-07 0.019 +5 -5.0989715364E+00 2.812E-05 0.019 +6 -5.0989715348E+00 5.693E-06 0.018 +7 -5.0989715321E+00 3.628E-06 0.018 +8 -5.0989715346E+00 7.563E-07 0.017 Total number of SCF: 8 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989715346E+00 (Ha/atom) Total free energy : -4.0791772277E+01 (Ha) -Band structure energy : 6.4141801578E-01 (Ha) +Band structure energy : 6.4141801579E-01 (Ha) Exchange correlation energy : -1.5051438350E+01 (Ha) Self and correction energy : -7.0153246294E+01 (Ha) --Entropy*kb*T : -1.0390933484E-12 (Ha) -Fermi level : 2.6347130632E-01 (Ha) -RMS force : 6.9619251511E-04 (Ha/Bohr) -Maximum force : 1.2014930520E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) +-Entropy*kb*T : -1.0380866216E-12 (Ha) +Fermi level : 2.6347054871E-01 (Ha) +RMS force : 6.9619251734E-04 (Ha/Bohr) +Maximum force : 1.2014930549E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) Pressure : 1.5512220021E+01 (GPa) Maximum stress : 3.1609318646E+01 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.302 (sec) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.273 (sec) =================================================================== Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0989718183E+00 3.475E-04 0.025 -2 -5.0989718318E+00 2.185E-04 0.022 -3 -5.0989718188E+00 5.526E-05 0.020 -4 -5.0989718230E+00 2.348E-05 0.021 -5 -5.0989718268E+00 8.918E-06 0.020 -6 -5.0989718241E+00 1.670E-06 0.018 -7 -5.0989718245E+00 9.528E-07 0.019 +2 -5.0989718318E+00 2.185E-04 0.020 +3 -5.0989718188E+00 5.526E-05 0.019 +4 -5.0989718230E+00 2.348E-05 0.020 +5 -5.0989718268E+00 8.918E-06 0.019 +6 -5.0989718241E+00 1.670E-06 0.017 +7 -5.0989718245E+00 9.528E-07 0.018 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989718245E+00 (Ha/atom) Total free energy : -4.0791774596E+01 (Ha) -Band structure energy : 6.4071915796E-01 (Ha) +Band structure energy : 6.4071915794E-01 (Ha) Exchange correlation energy : -1.5051628363E+01 (Ha) Self and correction energy : -7.0153245996E+01 (Ha) --Entropy*kb*T : -1.0401693302E-12 (Ha) -Fermi level : 2.6359584989E-01 (Ha) -RMS force : 5.2352930179E-04 (Ha/Bohr) -Maximum force : 7.9577382317E-04 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.5507424805E+01 (GPa) +-Entropy*kb*T : -1.0394009096E-12 (Ha) +Fermi level : 2.6359527227E-01 (Ha) +RMS force : 5.2352929933E-04 (Ha/Bohr) +Maximum force : 7.9577382819E-04 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.5507424806E+01 (GPa) Maximum stress : 3.1606471567E+01 (GPa) -Time for stress calculation : 0.069 (sec) -Relax step time : 0.276 (sec) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.279 (sec) =================================================================== Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0989736875E+00 3.184E-04 0.025 -2 -5.0989737888E+00 2.039E-04 0.021 -3 -5.0989737860E+00 5.994E-05 0.020 +1 -5.0989736875E+00 3.184E-04 0.023 +2 -5.0989737888E+00 2.039E-04 0.019 +3 -5.0989737860E+00 5.994E-05 0.019 4 -5.0989737866E+00 2.110E-05 0.020 -5 -5.0989737880E+00 7.727E-06 0.020 -6 -5.0989737853E+00 1.752E-06 0.018 -7 -5.0989737910E+00 9.307E-07 0.019 +5 -5.0989737880E+00 7.727E-06 0.019 +6 -5.0989737853E+00 1.752E-06 0.020 +7 -5.0989737910E+00 9.307E-07 0.018 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0989737910E+00 (Ha/atom) Total free energy : -4.0791790328E+01 (Ha) -Band structure energy : 6.3997766591E-01 (Ha) +Band structure energy : 6.3997766590E-01 (Ha) Exchange correlation energy : -1.5051686527E+01 (Ha) Self and correction energy : -7.0153245994E+01 (Ha) --Entropy*kb*T : -1.0397110401E-12 (Ha) -Fermi level : 2.6381959619E-01 (Ha) -RMS force : 2.7770492692E-04 (Ha/Bohr) -Maximum force : 4.5573670013E-04 (Ha/Bohr) +-Entropy*kb*T : -1.0381240712E-12 (Ha) +Fermi level : 2.6381840229E-01 (Ha) +RMS force : 2.7770493369E-04 (Ha/Bohr) +Maximum force : 4.5573669625E-04 (Ha/Bohr) Time for force calculation : 0.037 (sec) -Pressure : 1.5479196893E+01 (GPa) -Maximum stress : 3.1548278321E+01 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.275 (sec) +Pressure : 1.5479196894E+01 (GPa) +Maximum stress : 3.1548278322E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.254 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.095 sec +Total walltime : 13.021 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refgeopt b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refgeopt index 3c212c95..848c5dcd 100644 --- a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refgeopt +++ b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refgeopt @@ -1,5 +1,5 @@ :RELAXSTEP: 1 -:E(Ha): -4.057590755146763E+01 +:E(Ha): -4.057590755146564E+01 :R(Bohr): 2.152115758000000 2.152115758000000 6.208026224999999 2.069342075000000 6.208026224999999 2.069342075000000 @@ -10,14 +10,14 @@ 4.138684150000000 0.000000000000000 4.138684150000000 4.221457833000000 4.221457833000000 0.000000000000000 :F(Ha/Bohr): - -0.013530691764914 -0.013530582118144 0.000668231157805 - -0.001574059013622 0.007241404846020 0.000454696990441 - 0.007241277490654 -0.001573934169306 0.000454687926463 - 0.009796180586390 0.009796304002368 -0.002666682229477 - 0.001296641426539 0.001296554022460 -0.000557587669780 - 0.000055370210468 -0.003308993350665 -0.000527888790212 - -0.003308838049371 0.000055268654132 -0.000527951795114 - 0.000024119113856 0.000023978113135 0.002702494409874 + -0.013530691765560 -0.013530582118439 0.000668231157938 + -0.001574059014651 0.007241404847027 0.000454696990955 + 0.007241277491272 -0.001573934169731 0.000454687926882 + 0.009796180586959 0.009796304003402 -0.002666682229693 + 0.001296641427176 0.001296554022617 -0.000557587670452 + 0.000055370210996 -0.003308993350958 -0.000527888789280 + -0.003308838049110 0.000055268654009 -0.000527951794068 + 0.000024119112919 0.000023978112073 0.002702494407718 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -25,29 +25,29 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -6.2454315473E+00 -4.0749774026E-01 2.2259136787E-01 - -4.0749774026E-01 -6.2454321238E+00 2.2259437816E-01 - 2.2259136787E-01 2.2259437816E-01 -6.2624924660E+00 + -6.2454315472E+00 -4.0749774026E-01 2.2259136793E-01 + -4.0749774026E-01 -6.2454321238E+00 2.2259437817E-01 + 2.2259136793E-01 2.2259437817E-01 -6.2624924658E+00 :RELAXSTEP: 2 -:E(Ha): -4.057609461019948E+01 +:E(Ha): -4.057609461019953E+01 :R(Bohr): - 2.149575567290273 2.149575587874861 6.208151675687112 - 2.069046568299202 6.209385693505736 2.069427437750917 - 6.209385669596617 2.069046591736908 2.069427436049286 - 6.209865315517225 6.209865338686781 6.207525594171746 - 0.000243425581099 0.000243409172253 8.277263621019557 - 0.000010394952207 4.138062934594760 4.138585046552522 - 4.138062963750321 0.000010375886481 4.138585034724267 - 4.221462361013054 4.221462334542218 0.000507354044591 + 2.149575567290289 2.149575587874942 6.208151675687129 + 2.069046568299024 6.209385693505852 2.069427437751008 + 6.209385669596660 2.069046591736844 2.069427436049360 + 6.209865315517233 6.209865338686876 6.207525594171733 + 0.000243425581205 0.000243409172270 8.277263621019436 + 0.000010394952306 4.138062934594739 4.138585046552702 + 4.138062963750404 0.000010375886458 4.138585034724469 + 4.221462361012878 4.221462334542018 0.000507354044159 :F(Ha/Bohr): - -0.012864955197231 -0.012864954757533 0.000859818769349 - -0.001280099705978 0.006707726157960 0.000287079797631 - 0.006707727487491 -0.001280091229000 0.000287069005757 - 0.009111466956213 0.009111468984524 -0.002383689180430 - 0.001260167714202 0.001260227418560 -0.000616466279104 - -0.000026348534781 -0.003188465033481 -0.000500212613215 - -0.003188398926113 -0.000026294232396 -0.000500225525542 - 0.000280440206197 0.000280382691365 0.002566626025553 + -0.012864955197349 -0.012864954757694 0.000859818769444 + -0.001280099705763 0.006707726157873 0.000287079797593 + 0.006707727487414 -0.001280091228805 0.000287069005752 + 0.009111466956152 0.009111468984469 -0.002383689180390 + 0.001260167714260 0.001260227418678 -0.000616466278934 + -0.000026348534642 -0.003188465033644 -0.000500212613291 + -0.003188398926297 -0.000026294232277 -0.000500225525706 + 0.000280440206224 0.000280382691401 0.002566626025531 :CELL: 8.2773683000E+00 8.2773683000E+00 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-5.8207038108E+00 -1.7124191541E+01 - -1.7124195109E+01 -1.7124191541E+01 -2.9423325261E+01 + -5.8207069920E+00 3.6598347132E+00 -1.7124195115E+01 + 3.6598347132E+00 -5.8207038083E+00 -1.7124191547E+01 + -1.7124195115E+01 -1.7124191547E+01 -2.9423325253E+01 :RELAXSTEP: 37 -:E(Ha): -4.080081323976752E+01 +:E(Ha): -4.080081323977472E+01 :R(Bohr): - 1.063204769661326 1.063204836720523 5.642789745114315 - 2.174779949851273 6.367359989280594 2.210340752762222 - 6.367360045543593 2.174779985317115 2.210340659119250 - 6.412312242563747 6.412312362266151 5.402215351855569 - 7.526295445958477 7.526295365817657 0.638453836553941 - 0.197320406860040 3.983870405067656 4.167721353191876 - 3.983870357067809 0.197320588277889 4.167721243364315 - 5.549877348493731 5.549877033252415 0.392521958038520 + 1.063204769668324 1.063204836727518 5.642789744970294 + 2.174779949948234 6.367359989248754 2.210340752738853 + 6.367360045511666 2.174779985413978 2.210340659095686 + 6.412312242550351 6.412312362252495 5.402215352038577 + 7.526295445855810 7.526295365714956 0.638453836693112 + 0.197320406909014 3.983870405151577 4.167721353141983 + 3.983870357151569 0.197320588327025 4.167721243314343 + 5.549877348405044 5.549877033163690 0.392521958007169 :F(Ha/Bohr): - -0.000347717782555 -0.000347721169715 0.000331715685775 - -0.000398728604980 0.000200627718712 0.000057591273260 - 0.000200626149383 -0.000398729787199 0.000057593768126 - -0.000015540028683 -0.000015544722820 -0.000363089499676 - 0.000364046824797 0.000364049191926 -0.000149171478951 - -0.000297662369414 0.000300125913168 0.000066481153325 - 0.000300127530743 -0.000297668352880 0.000066485213417 - 0.000194848280708 0.000194861208808 -0.000067606115276 + -0.000347717783516 -0.000347721170626 0.000331715688299 + -0.000398728625521 0.000200627725549 0.000057591272393 + 0.000200626156245 -0.000398729807702 0.000057593767358 + -0.000015540015771 -0.000015544709746 -0.000363089534287 + 0.000364046840100 0.000364049207217 -0.000149171486985 + -0.000297662379534 0.000300125904492 0.000066481164031 + 0.000300127522189 -0.000297668363053 0.000066485224134 + 0.000194848285809 0.000194861213869 -0.000067606094943 :CELL: 8.2773683000E+00 8.2773683000E+00 8.2773683000E+00 :VOLUME: 5.6712244860E+02 :LATVEC: @@ -1105,6 +1105,6 @@ 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :STRESS: - -5.7613077418E+00 3.6196075262E+00 -1.7232041617E+01 - 3.6196075262E+00 -5.7613054139E+00 -1.7232038775E+01 - -1.7232041617E+01 -1.7232038775E+01 -2.9296701377E+01 + -5.7613077400E+00 3.6196075252E+00 -1.7232041613E+01 + 3.6196075252E+00 -5.7613054121E+00 -1.7232038770E+01 + -1.7232041613E+01 -1.7232038770E+01 -2.9296701383E+01 diff --git a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout index e7b08b45..8a1956e6 100644 --- a/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout +++ b/tests/SiC_orthogonal_quick_relax/standard/SiC_orthogonal_quick_relax.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:42 2023 * +* Start time: Tue Sep 5 11:55:26 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -74,6 +75,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.277368299999999 0.000000000000000 0.000000000000000 0.000000000000000 8.277368299999999 Volume: 5.6712244860E+02 (Bohr^3) +Density: 2.8280030247E-01 (amu/Bohr^3), 3.1690242916E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -96,31 +98,33 @@ Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 7.93 7.93 7.93 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : C 4 Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.0106 Pseudocharge radii of atom type 2 : 8.28 8.28 8.28 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 18.14 MB -Estimated memory per processor : 387.00 kB +Estimated total memory usage : 21.38 MB +Estimated memory per processor : 456.02 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1195494484E+00 2.944E-01 0.053 +1 -5.1195494484E+00 2.944E-01 0.072 2 -5.0858406069E+00 1.708E-01 0.013 3 -5.0727132725E+00 6.703E-02 0.012 -4 -5.0719998891E+00 1.494E-02 0.037 -5 -5.0719814280E+00 5.788E-03 0.026 -6 -5.0719872607E+00 2.589E-03 0.011 -7 -5.0719892897E+00 1.603E-03 0.011 +4 -5.0719998891E+00 1.494E-02 0.012 +5 -5.0719814280E+00 5.788E-03 0.014 +6 -5.0719872607E+00 2.589E-03 0.012 +7 -5.0719892897E+00 1.603E-03 0.012 8 -5.0719884468E+00 1.909E-04 0.011 -9 -5.0719884540E+00 1.511E-04 0.010 +9 -5.0719884540E+00 1.511E-04 0.011 10 -5.0719884482E+00 3.344E-05 0.011 -11 -5.0719884469E+00 9.207E-06 0.010 +11 -5.0719884469E+00 9.207E-06 0.011 12 -5.0719884590E+00 4.105E-06 0.010 -13 -5.0719884509E+00 1.431E-06 0.010 +13 -5.0719884509E+00 1.431E-06 0.012 14 -5.0719884439E+00 8.563E-07 0.010 Total number of SCF: 14 ==================================================================== @@ -131,29 +135,29 @@ Total free energy : -4.0575907551E+01 (Ha) Band structure energy : 1.7161065592E+00 (Ha) Exchange correlation energy : -1.5065063689E+01 (Ha) Self and correction energy : -7.0153403051E+01 (Ha) --Entropy*kb*T : -1.0567091956E-03 (Ha) +-Entropy*kb*T : -1.0567091959E-03 (Ha) Fermi level : 2.7589486688E-01 (Ha) -RMS force : 7.4282026806E-03 (Ha/Bohr) -Maximum force : 1.9146874548E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 6.2511187123E+00 (GPa) -Maximum stress : 6.2624924660E+00 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.625 (sec) +RMS force : 7.4282026809E-03 (Ha/Bohr) +Maximum force : 1.9146874549E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 6.2511187122E+00 (GPa) +Maximum stress : 6.2624924658E+00 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.346 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0720144381E+00 1.974E-03 0.014 -2 -5.0720127405E+00 9.947E-04 0.011 -3 -5.0720120220E+00 4.690E-04 0.011 -4 -5.0720118283E+00 1.556E-04 0.010 +1 -5.0720144381E+00 1.974E-03 0.013 +2 -5.0720127405E+00 9.947E-04 0.039 +3 -5.0720120220E+00 4.690E-04 0.012 +4 -5.0720118283E+00 1.556E-04 0.011 5 -5.0720118310E+00 6.975E-05 0.011 -6 -5.0720118266E+00 3.202E-05 0.010 -7 -5.0720118282E+00 9.704E-06 0.010 +6 -5.0720118266E+00 3.202E-05 0.011 +7 -5.0720118282E+00 9.704E-06 0.011 8 -5.0720118279E+00 3.631E-06 0.010 9 -5.0720118261E+00 1.189E-06 0.010 -10 -5.0720118263E+00 2.301E-07 0.009 +10 -5.0720118263E+00 2.301E-07 0.010 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -165,25 +169,25 @@ Exchange correlation energy : -1.5065282356E+01 (Ha) Self and correction energy : -7.0153403589E+01 (Ha) -Entropy*kb*T : -9.7736974191E-04 (Ha) Fermi level : 2.7606250986E-01 (Ha) -RMS force : 6.9907330819E-03 (Ha/Bohr) +RMS force : 6.9907330820E-03 (Ha/Bohr) Maximum force : 1.8214099524E-02 (Ha/Bohr) -Time for force calculation : 0.060 (sec) +Time for force calculation : 0.034 (sec) Pressure : 6.2426280291E+00 (GPa) Maximum stress : 6.2595086665E+00 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.259 (sec) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.244 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0722642554E+00 1.638E-02 0.014 +1 -5.0722642554E+00 1.638E-02 0.013 2 -5.0721518179E+00 7.914E-03 0.012 -3 -5.0721057092E+00 3.337E-03 0.011 -4 -5.0720942183E+00 1.240E-03 0.011 +3 -5.0721057092E+00 3.337E-03 0.013 +4 -5.0720942183E+00 1.240E-03 0.012 5 -5.0720937389E+00 6.031E-04 0.011 -6 -5.0720934780E+00 2.367E-04 0.011 +6 -5.0720934780E+00 2.367E-04 0.012 7 -5.0720934571E+00 8.753E-05 0.011 -8 -5.0720934694E+00 4.741E-05 0.011 +8 -5.0720934694E+00 4.741E-05 0.010 9 -5.0720934633E+00 7.927E-06 0.010 10 -5.0720934638E+00 2.304E-06 0.010 11 -5.0720934626E+00 8.408E-07 0.010 @@ -196,15 +200,15 @@ Total free energy : -4.0576747701E+01 (Ha) Band structure energy : 1.7213564645E+00 (Ha) Exchange correlation energy : -1.5066621686E+01 (Ha) Self and correction energy : -7.0153400410E+01 (Ha) --Entropy*kb*T : -5.5726110621E-04 (Ha) +-Entropy*kb*T : -5.5726110644E-04 (Ha) Fermi level : 2.7730003852E-01 (Ha) -RMS force : 4.1476001840E-03 (Ha/Bohr) -Maximum force : 1.0711326450E-02 (Ha/Bohr) +RMS force : 4.1476001862E-03 (Ha/Bohr) +Maximum force : 1.0711326457E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) Pressure : 6.2151872975E+00 (GPa) -Maximum stress : 6.2583897451E+00 (GPa) -Time for stress calculation : 0.063 (sec) -Relax step time : 0.241 (sec) +Maximum stress : 6.2583897450E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.226 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== @@ -213,12 +217,12 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 2 -5.0722372864E+00 3.481E-02 0.012 3 -5.0720967529E+00 7.949E-03 0.012 4 -5.0720869065E+00 1.720E-03 0.011 -5 -5.0720865281E+00 9.177E-04 0.011 +5 -5.0720865281E+00 9.177E-04 0.012 6 -5.0720863869E+00 2.387E-04 0.011 7 -5.0720863905E+00 7.500E-05 0.011 -8 -5.0720863836E+00 3.754E-05 0.010 -9 -5.0720863837E+00 1.413E-05 0.010 -10 -5.0720863870E+00 2.980E-06 0.010 +8 -5.0720863836E+00 3.754E-05 0.011 +9 -5.0720863837E+00 1.413E-05 0.011 +10 -5.0720863870E+00 2.980E-06 0.011 11 -5.0720863867E+00 1.455E-06 0.010 12 -5.0720863824E+00 5.420E-07 0.010 Total number of SCF: 12 @@ -232,13 +236,13 @@ Exchange correlation energy : -1.5066124695E+01 (Ha) Self and correction energy : -7.0153362415E+01 (Ha) -Entropy*kb*T : -4.7822309063E-04 (Ha) Fermi level : 2.7752104072E-01 (Ha) -RMS force : 2.8027410234E-03 (Ha/Bohr) -Maximum force : 3.8136884635E-03 (Ha/Bohr) -Time for force calculation : 0.036 (sec) -Pressure : 6.1835848704E+00 (GPa) +RMS force : 2.8027410233E-03 (Ha/Bohr) +Maximum force : 3.8136884632E-03 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 6.1835848703E+00 (GPa) Maximum stress : 6.1889268380E+00 (GPa) -Time for stress calculation : 0.068 (sec) -Relax step time : 0.257 (sec) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.244 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== @@ -246,7 +250,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0720245646E+00 1.523E-03 0.013 2 -5.0720257957E+00 9.117E-04 0.011 3 -5.0720255612E+00 3.649E-04 0.011 -4 -5.0720255278E+00 1.571E-04 0.010 +4 -5.0720255278E+00 1.571E-04 0.011 5 -5.0720255287E+00 6.190E-05 0.011 6 -5.0720255195E+00 2.172E-05 0.011 7 -5.0720255215E+00 9.644E-06 0.010 @@ -263,13 +267,13 @@ Exchange correlation energy : -1.5065158538E+01 (Ha) Self and correction energy : -7.0153293307E+01 (Ha) -Entropy*kb*T : -4.5939599895E-04 (Ha) Fermi level : 2.7745037148E-01 (Ha) -RMS force : 2.5551317456E-03 (Ha/Bohr) -Maximum force : 3.7819077515E-03 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +RMS force : 2.5551317453E-03 (Ha/Bohr) +Maximum force : 3.7819077514E-03 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 6.1760736563E+00 (GPa) Maximum stress : 6.1902434904E+00 (GPa) -Time for stress calculation : 0.068 (sec) -Relax step time : 0.231 (sec) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.205 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== @@ -278,12 +282,12 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 2 -5.0710307535E+00 5.092E-03 0.012 3 -5.0710228169E+00 1.661E-03 0.011 4 -5.0710223121E+00 7.558E-04 0.011 -5 -5.0710222392E+00 2.762E-04 0.010 +5 -5.0710222392E+00 2.762E-04 0.011 6 -5.0710222309E+00 7.259E-05 0.011 -7 -5.0710222327E+00 3.817E-05 0.010 -8 -5.0710222378E+00 1.321E-05 0.010 -9 -5.0710222341E+00 3.932E-06 0.009 -10 -5.0710222325E+00 2.151E-06 0.009 +7 -5.0710222327E+00 3.817E-05 0.011 +8 -5.0710222378E+00 1.321E-05 0.011 +9 -5.0710222341E+00 3.932E-06 0.010 +10 -5.0710222325E+00 2.151E-06 0.010 11 -5.0710222329E+00 3.736E-07 0.009 Total number of SCF: 11 ==================================================================== @@ -294,29 +298,29 @@ Total free energy : -4.0568177863E+01 (Ha) Band structure energy : 1.6829816493E+00 (Ha) Exchange correlation energy : -1.5053902844E+01 (Ha) Self and correction energy : -7.0152507613E+01 (Ha) --Entropy*kb*T : -2.5241814296E-04 (Ha) +-Entropy*kb*T : -2.5241814288E-04 (Ha) Fermi level : 2.7693111201E-01 (Ha) -RMS force : 4.2973106178E-03 (Ha/Bohr) -Maximum force : 8.5131496489E-03 (Ha/Bohr) +RMS force : 4.2973106188E-03 (Ha/Bohr) +Maximum force : 8.5131496508E-03 (Ha/Bohr) Time for force calculation : 0.035 (sec) -Pressure : 6.2917510029E+00 (GPa) -Maximum stress : 6.2985118078E+00 (GPa) -Time for stress calculation : 0.068 (sec) -Relax step time : 0.242 (sec) +Pressure : 6.2917510031E+00 (GPa) +Maximum stress : 6.2985118080E+00 (GPa) +Time for stress calculation : 0.058 (sec) +Relax step time : 0.225 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0708728611E+00 2.313E-02 0.013 +1 -5.0708728611E+00 2.313E-02 0.012 2 -5.0708222554E+00 1.122E-02 0.011 3 -5.0707911403E+00 3.935E-03 0.011 -4 -5.0707885290E+00 1.292E-03 0.010 +4 -5.0707885290E+00 1.292E-03 0.012 5 -5.0707882563E+00 4.818E-04 0.010 6 -5.0707882274E+00 1.644E-04 0.010 7 -5.0707882250E+00 5.686E-05 0.010 -8 -5.0707882221E+00 2.287E-05 0.009 -9 -5.0707882234E+00 4.821E-06 0.009 -10 -5.0707882262E+00 1.795E-06 0.009 +8 -5.0707882221E+00 2.287E-05 0.010 +9 -5.0707882234E+00 4.821E-06 0.010 +10 -5.0707882262E+00 1.795E-06 0.010 11 -5.0707882261E+00 8.658E-07 0.009 Total number of SCF: 11 ==================================================================== @@ -324,27 +328,27 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -5.0707882261E+00 (Ha/atom) Total free energy : -4.0566305809E+01 (Ha) -Band structure energy : 1.6472648825E+00 (Ha) +Band structure energy : 1.6472648824E+00 (Ha) Exchange correlation energy : -1.5037705019E+01 (Ha) Self and correction energy : -7.0152453844E+01 (Ha) --Entropy*kb*T : -3.2978267259E-04 (Ha) +-Entropy*kb*T : -3.2978267303E-04 (Ha) Fermi level : 2.7563160552E-01 (Ha) -RMS force : 9.0589208311E-03 (Ha/Bohr) -Maximum force : 2.0560168189E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 5.7980004263E+00 (GPa) -Maximum stress : 6.7034234883E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.231 (sec) +RMS force : 9.0589208331E-03 (Ha/Bohr) +Maximum force : 2.0560168191E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 5.7980004262E+00 (GPa) +Maximum stress : 6.7034234881E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.218 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0710375845E+00 1.934E-02 0.013 -2 -5.0709474894E+00 9.076E-03 0.011 -3 -5.0709183367E+00 2.335E-03 0.010 +1 -5.0710375845E+00 1.934E-02 0.012 +2 -5.0709474894E+00 9.076E-03 0.012 +3 -5.0709183367E+00 2.335E-03 0.011 4 -5.0709169015E+00 8.025E-04 0.011 -5 -5.0709167852E+00 3.712E-04 0.011 +5 -5.0709167852E+00 3.712E-04 0.010 6 -5.0709167616E+00 1.278E-04 0.010 7 -5.0709167629E+00 3.748E-05 0.010 8 -5.0709167609E+00 1.806E-05 0.010 @@ -360,22 +364,22 @@ Total free energy : -4.0567334094E+01 (Ha) Band structure energy : 1.6376039316E+00 (Ha) Exchange correlation energy : -1.5035186355E+01 (Ha) Self and correction energy : -7.0152379386E+01 (Ha) --Entropy*kb*T : -1.2114773586E-04 (Ha) +-Entropy*kb*T : -1.2114773579E-04 (Ha) Fermi level : 2.7575596465E-01 (Ha) -RMS force : 4.1095233878E-03 (Ha/Bohr) -Maximum force : 8.9279567788E-03 (Ha/Bohr) -Time for force calculation : 0.036 (sec) +RMS force : 4.1095233842E-03 (Ha/Bohr) +Maximum force : 8.9279567748E-03 (Ha/Bohr) +Time for force calculation : 0.035 (sec) Pressure : 5.7269474903E+00 (GPa) -Maximum stress : 6.7883769888E+00 (GPa) -Time for stress calculation : 0.077 (sec) -Relax step time : 0.246 (sec) +Maximum stress : 6.7883769887E+00 (GPa) +Time for stress calculation : 0.059 (sec) +Relax step time : 0.220 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0709573366E+00 2.672E-03 0.013 -2 -5.0709567533E+00 1.586E-03 0.010 -3 -5.0709558445E+00 4.686E-04 0.010 +1 -5.0709573366E+00 2.672E-03 0.012 +2 -5.0709567533E+00 1.586E-03 0.011 +3 -5.0709558445E+00 4.686E-04 0.011 4 -5.0709557895E+00 1.635E-04 0.010 5 -5.0709557911E+00 8.890E-05 0.010 6 -5.0709557900E+00 1.608E-05 0.010 @@ -388,148 +392,148 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -5.0709557894E+00 (Ha/atom) Total free energy : -4.0567646315E+01 (Ha) -Band structure energy : 1.6333264039E+00 (Ha) +Band structure energy : 1.6333264038E+00 (Ha) Exchange correlation energy : -1.5033842146E+01 (Ha) Self and correction energy : -7.0152373866E+01 (Ha) --Entropy*kb*T : -1.0020605273E-04 (Ha) +-Entropy*kb*T : -1.0020605270E-04 (Ha) Fermi level : 2.7566538795E-01 (Ha) -RMS force : 3.1149564029E-03 (Ha/Bohr) -Maximum force : 8.2390453568E-03 (Ha/Bohr) +RMS force : 3.1149564023E-03 (Ha/Bohr) +Maximum force : 8.2390453561E-03 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 5.6905589573E+00 (GPa) -Maximum stress : 6.8441595102E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.220 (sec) +Pressure : 5.6905589574E+00 (GPa) +Maximum stress : 6.8441595103E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.194 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0713841454E+00 8.354E-03 0.013 +1 -5.0713841454E+00 8.354E-03 0.012 2 -5.0714977014E+00 4.761E-03 0.011 -3 -5.0714943090E+00 1.965E-03 0.011 -4 -5.0714938920E+00 7.693E-04 0.011 +3 -5.0714943090E+00 1.965E-03 0.010 +4 -5.0714938920E+00 7.693E-04 0.010 5 -5.0714938284E+00 2.823E-04 0.010 6 -5.0714938169E+00 9.998E-05 0.010 7 -5.0714938199E+00 3.797E-05 0.010 8 -5.0714938260E+00 1.298E-05 0.010 9 -5.0714938178E+00 3.070E-06 0.009 10 -5.0714938189E+00 1.398E-06 0.009 -11 -5.0714938221E+00 5.428E-07 0.009 +11 -5.0714938222E+00 5.428E-07 0.010 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.0714938221E+00 (Ha/atom) +Free energy per atom : -5.0714938222E+00 (Ha/atom) Total free energy : -4.0571950577E+01 (Ha) -Band structure energy : 1.5705820523E+00 (Ha) +Band structure energy : 1.5705820519E+00 (Ha) Exchange correlation energy : -1.5017253745E+01 (Ha) Self and correction energy : -7.0152380257E+01 (Ha) --Entropy*kb*T : -6.3033828848E-05 (Ha) -Fermi level : 2.7523967109E-01 (Ha) -RMS force : 3.9065870493E-03 (Ha/Bohr) -Maximum force : 7.2197039245E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 5.4340052199E+00 (GPa) -Maximum stress : 7.5771673165E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.231 (sec) +-Entropy*kb*T : -6.3033828833E-05 (Ha) +Fermi level : 2.7523967108E-01 (Ha) +RMS force : 3.9065870482E-03 (Ha/Bohr) +Maximum force : 7.2197039333E-03 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 5.4340052190E+00 (GPa) +Maximum stress : 7.5771673199E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.213 (sec) =================================================================== Self Consistent Field (SCF#11) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0711655299E+00 1.452E-02 0.012 2 -5.0712281422E+00 8.525E-03 0.011 -3 -5.0712104081E+00 2.812E-03 0.011 +3 -5.0712104081E+00 2.812E-03 0.010 4 -5.0712097564E+00 1.155E-03 0.011 5 -5.0712096446E+00 3.633E-04 0.010 6 -5.0712096255E+00 9.172E-05 0.010 7 -5.0712096249E+00 4.663E-05 0.010 8 -5.0712096212E+00 1.539E-05 0.010 9 -5.0712096235E+00 3.617E-06 0.009 -10 -5.0712096227E+00 2.027E-06 0.009 -11 -5.0712096260E+00 4.225E-07 0.009 +10 -5.0712096227E+00 2.027E-06 0.010 +11 -5.0712096260E+00 4.225E-07 0.008 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0712096260E+00 (Ha/atom) Total free energy : -4.0569677008E+01 (Ha) -Band structure energy : 1.5079938537E+00 (Ha) +Band structure energy : 1.5079938534E+00 (Ha) Exchange correlation energy : -1.5001468634E+01 (Ha) Self and correction energy : -7.0152241808E+01 (Ha) --Entropy*kb*T : -2.7172972123E-04 (Ha) -Fermi level : 2.7233425605E-01 (Ha) -RMS force : 1.3361416067E-02 (Ha/Bohr) -Maximum force : 1.7142995612E-02 (Ha/Bohr) +-Entropy*kb*T : -2.7172972247E-04 (Ha) +Fermi level : 2.7233425607E-01 (Ha) +RMS force : 1.3361416050E-02 (Ha/Bohr) +Maximum force : 1.7142995582E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 5.6898050529E+00 (GPa) -Maximum stress : 8.3248741545E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.231 (sec) +Pressure : 5.6898050522E+00 (GPa) +Maximum stress : 8.3248741506E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.214 (sec) =================================================================== Self Consistent Field (SCF#12) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0718811717E+00 8.517E-03 0.013 +1 -5.0718811717E+00 8.517E-03 0.012 2 -5.0718964513E+00 5.367E-03 0.011 -3 -5.0718901912E+00 1.790E-03 0.010 +3 -5.0718901912E+00 1.790E-03 0.011 4 -5.0718897661E+00 6.760E-04 0.010 5 -5.0718897091E+00 2.407E-04 0.010 6 -5.0718897019E+00 7.672E-05 0.010 7 -5.0718897012E+00 2.237E-05 0.010 -8 -5.0718897001E+00 1.045E-05 0.010 +8 -5.0718897001E+00 1.045E-05 0.011 9 -5.0718897044E+00 2.601E-06 0.009 10 -5.0718897000E+00 1.010E-06 0.009 -11 -5.0718896990E+00 4.646E-07 0.008 +11 -5.0718896990E+00 4.646E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0718896990E+00 (Ha/atom) Total free energy : -4.0575117592E+01 (Ha) -Band structure energy : 1.5143911068E+00 (Ha) +Band structure energy : 1.5143911064E+00 (Ha) Exchange correlation energy : -1.5000807627E+01 (Ha) Self and correction energy : -7.0152453158E+01 (Ha) --Entropy*kb*T : -9.2586694779E-05 (Ha) -Fermi level : 2.7523499804E-01 (Ha) -RMS force : 4.8594487886E-03 (Ha/Bohr) -Maximum force : 9.2795858440E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 5.3434596172E+00 (GPa) +-Entropy*kb*T : -9.2586695377E-05 (Ha) +Fermi level : 2.7523499803E-01 (Ha) +RMS force : 4.8594487949E-03 (Ha/Bohr) +Maximum force : 9.2795858877E-03 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 5.3434596201E+00 (GPa) Maximum stress : 7.4116146013E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.230 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.215 (sec) =================================================================== Self Consistent Field (SCF#13) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0718825309E+00 2.333E-03 0.013 -2 -5.0718818863E+00 1.353E-03 0.010 +1 -5.0718825309E+00 2.333E-03 0.012 +2 -5.0718818863E+00 1.353E-03 0.011 3 -5.0718811578E+00 3.047E-04 0.010 4 -5.0718811388E+00 1.415E-04 0.010 5 -5.0718811368E+00 5.595E-05 0.010 -6 -5.0718811368E+00 1.148E-05 0.009 -7 -5.0718811382E+00 4.852E-06 0.009 -8 -5.0718811371E+00 2.382E-06 0.010 +6 -5.0718811368E+00 1.148E-05 0.010 +7 -5.0718811382E+00 4.852E-06 0.010 +8 -5.0718811371E+00 2.382E-06 0.009 9 -5.0718811376E+00 5.190E-07 0.009 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0718811376E+00 (Ha/atom) -Total free energy : -4.0575049100E+01 (Ha) -Band structure energy : 1.5102483806E+00 (Ha) +Total free energy : -4.0575049101E+01 (Ha) +Band structure energy : 1.5102483802E+00 (Ha) Exchange correlation energy : -1.5000174010E+01 (Ha) Self and correction energy : -7.0152424678E+01 (Ha) --Entropy*kb*T : -1.0581526795E-04 (Ha) +-Entropy*kb*T : -1.0581526874E-04 (Ha) Fermi level : 2.7485804999E-01 (Ha) -RMS force : 3.2192108577E-03 (Ha/Bohr) -Maximum force : 7.4897032635E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 5.3680663737E+00 (GPa) +RMS force : 3.2192108616E-03 (Ha/Bohr) +Maximum force : 7.4897032844E-03 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 5.3680663766E+00 (GPa) Maximum stress : 7.3997270194E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.207 (sec) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.192 (sec) =================================================================== Self Consistent Field (SCF#14) =================================================================== @@ -540,8 +544,8 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 4 -5.0717573886E+00 2.234E-04 0.010 5 -5.0717573857E+00 7.819E-05 0.010 6 -5.0717573886E+00 2.404E-05 0.010 -7 -5.0717573883E+00 1.117E-05 0.009 -8 -5.0717573877E+00 3.384E-06 0.009 +7 -5.0717573883E+00 1.117E-05 0.010 +8 -5.0717573877E+00 3.384E-06 0.011 9 -5.0717573861E+00 9.261E-07 0.009 Total number of SCF: 9 ==================================================================== @@ -549,31 +553,31 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -5.0717573861E+00 (Ha/atom) Total free energy : -4.0574059089E+01 (Ha) -Band structure energy : 1.4893207811E+00 (Ha) +Band structure energy : 1.4893207805E+00 (Ha) Exchange correlation energy : -1.4997287358E+01 (Ha) Self and correction energy : -7.0152290570E+01 (Ha) --Entropy*kb*T : -1.7611594194E-04 (Ha) -Fermi level : 2.7445486033E-01 (Ha) -RMS force : 4.4690397525E-03 (Ha/Bohr) -Maximum force : 9.7891193611E-03 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 5.5857233116E+00 (GPa) -Maximum stress : 7.2959463720E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.208 (sec) +-Entropy*kb*T : -1.7611594413E-04 (Ha) +Fermi level : 2.7445486034E-01 (Ha) +RMS force : 4.4690397887E-03 (Ha/Bohr) +Maximum force : 9.7891194012E-03 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 5.5857233177E+00 (GPa) +Maximum stress : 7.2959463743E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.193 (sec) =================================================================== Self Consistent Field (SCF#15) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0708556592E+00 1.358E-02 0.013 +1 -5.0708556592E+00 1.358E-02 0.012 2 -5.0709221946E+00 7.990E-03 0.011 3 -5.0709064703E+00 2.702E-03 0.011 4 -5.0709053677E+00 1.011E-03 0.011 5 -5.0709052471E+00 3.947E-04 0.011 6 -5.0709052301E+00 1.387E-04 0.010 7 -5.0709052275E+00 4.322E-05 0.010 -8 -5.0709052322E+00 1.959E-05 0.010 -9 -5.0709052290E+00 4.609E-06 0.010 +8 -5.0709052322E+00 1.959E-05 0.011 +9 -5.0709052290E+00 4.609E-06 0.009 10 -5.0709052271E+00 1.831E-06 0.009 11 -5.0709052286E+00 8.265E-07 0.009 Total number of SCF: 11 @@ -582,31 +586,31 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -5.0709052286E+00 (Ha/atom) Total free energy : -4.0567241829E+01 (Ha) -Band structure energy : 1.4338621847E+00 (Ha) +Band structure energy : 1.4338621840E+00 (Ha) Exchange correlation energy : -1.4990927163E+01 (Ha) Self and correction energy : -7.0151888362E+01 (Ha) --Entropy*kb*T : -5.6379907370E-04 (Ha) -Fermi level : 2.7722167220E-01 (Ha) -RMS force : 1.5627064728E-02 (Ha/Bohr) -Maximum force : 3.0066217307E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 6.6041465427E+00 (GPa) -Maximum stress : 8.3859725538E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.232 (sec) +-Entropy*kb*T : -5.6379908342E-04 (Ha) +Fermi level : 2.7722167216E-01 (Ha) +RMS force : 1.5627064764E-02 (Ha/Bohr) +Maximum force : 3.0066217482E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 6.6041465544E+00 (GPa) +Maximum stress : 8.3859725680E+00 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.218 (sec) =================================================================== Self Consistent Field (SCF#16) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0711786554E+00 1.993E-02 0.013 +1 -5.0711786555E+00 1.993E-02 0.012 2 -5.0711590821E+00 7.463E-03 0.011 3 -5.0711454674E+00 4.618E-03 0.011 -4 -5.0711386440E+00 1.150E-03 0.010 -5 -5.0711384726E+00 4.665E-04 0.010 +4 -5.0711386440E+00 1.150E-03 0.011 +5 -5.0711384726E+00 4.665E-04 0.011 6 -5.0711384606E+00 1.951E-04 0.010 -7 -5.0711384554E+00 5.421E-05 0.009 +7 -5.0711384554E+00 5.421E-05 0.010 8 -5.0711384552E+00 2.247E-05 0.010 -9 -5.0711384543E+00 9.916E-06 0.010 +9 -5.0711384543E+00 9.916E-06 0.009 10 -5.0711384522E+00 2.880E-06 0.009 11 -5.0711384548E+00 1.315E-06 0.009 12 -5.0711384548E+00 4.196E-07 0.009 @@ -616,18 +620,18 @@ Total number of SCF: 12 ==================================================================== Free energy per atom : -5.0711384548E+00 (Ha/atom) Total free energy : -4.0569107638E+01 (Ha) -Band structure energy : 1.3867179788E+00 (Ha) +Band structure energy : 1.3867179781E+00 (Ha) Exchange correlation energy : -1.4988960117E+01 (Ha) Self and correction energy : -7.0151803300E+01 (Ha) --Entropy*kb*T : -1.5654462086E-03 (Ha) -Fermi level : 2.7369206658E-01 (Ha) -RMS force : 1.5920018200E-02 (Ha/Bohr) -Maximum force : 3.5731503639E-02 (Ha/Bohr) +-Entropy*kb*T : -1.5654462208E-03 (Ha) +Fermi level : 2.7369206660E-01 (Ha) +RMS force : 1.5920018187E-02 (Ha/Bohr) +Maximum force : 3.5731503841E-02 (Ha/Bohr) Time for force calculation : 0.033 (sec) -Pressure : 7.1615227632E+00 (GPa) -Maximum stress : 1.0557854402E+01 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.239 (sec) +Pressure : 7.1615227679E+00 (GPa) +Maximum stress : 1.0557854403E+01 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.225 (sec) =================================================================== Self Consistent Field (SCF#17) =================================================================== @@ -635,11 +639,11 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0716292903E+00 1.018E-02 0.012 2 -5.0716223024E+00 2.710E-03 0.010 3 -5.0716210753E+00 1.647E-03 0.011 -4 -5.0716204433E+00 4.858E-04 0.010 -5 -5.0716204203E+00 1.720E-04 0.010 +4 -5.0716204433E+00 4.858E-04 0.011 +5 -5.0716204203E+00 1.720E-04 0.014 6 -5.0716204149E+00 5.637E-05 0.010 7 -5.0716204076E+00 1.894E-05 0.010 -8 -5.0716204119E+00 6.332E-06 0.009 +8 -5.0716204119E+00 6.332E-06 0.010 9 -5.0716204115E+00 2.914E-06 0.010 10 -5.0716204111E+00 8.463E-07 0.009 Total number of SCF: 10 @@ -648,129 +652,129 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0716204111E+00 (Ha/atom) Total free energy : -4.0572963289E+01 (Ha) -Band structure energy : 1.3663077133E+00 (Ha) +Band structure energy : 1.3663077122E+00 (Ha) Exchange correlation energy : -1.4987105378E+01 (Ha) Self and correction energy : -7.0151852686E+01 (Ha) --Entropy*kb*T : -1.7967765048E-03 (Ha) +-Entropy*kb*T : -1.7967765191E-03 (Ha) Fermi level : 2.7427143626E-01 (Ha) -RMS force : 1.1476487133E-02 (Ha/Bohr) -Maximum force : 3.5465993620E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.1835156398E+00 (GPa) -Maximum stress : 9.4447064123E+00 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.220 (sec) +RMS force : 1.1476487217E-02 (Ha/Bohr) +Maximum force : 3.5465993937E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.1835156483E+00 (GPa) +Maximum stress : 9.4447064386E+00 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.209 (sec) =================================================================== Self Consistent Field (SCF#18) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0735055911E+00 1.209E-02 0.013 -2 -5.0735423942E+00 5.115E-03 0.010 +2 -5.0735423943E+00 5.115E-03 0.011 3 -5.0735387851E+00 3.214E-03 0.011 -4 -5.0735367270E+00 9.325E-04 0.010 +4 -5.0735367270E+00 9.325E-04 0.011 5 -5.0735366010E+00 4.254E-04 0.010 6 -5.0735365834E+00 1.402E-04 0.010 7 -5.0735365777E+00 4.337E-05 0.010 -8 -5.0735365715E+00 1.680E-05 0.009 +8 -5.0735365715E+00 1.680E-05 0.010 9 -5.0735365731E+00 5.535E-06 0.010 -10 -5.0735365799E+00 1.143E-06 0.009 -11 -5.0735365804E+00 5.611E-07 0.009 +10 -5.0735365799E+00 1.143E-06 0.020 +11 -5.0735365804E+00 5.611E-07 0.033 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0735365804E+00 (Ha/atom) Total free energy : -4.0588292643E+01 (Ha) -Band structure energy : 1.2816075899E+00 (Ha) +Band structure energy : 1.2816075887E+00 (Ha) Exchange correlation energy : -1.4988142241E+01 (Ha) Self and correction energy : -7.0152009429E+01 (Ha) --Entropy*kb*T : -2.1254167787E-03 (Ha) -Fermi level : 2.7216845330E-01 (Ha) -RMS force : 2.0513425794E-02 (Ha/Bohr) -Maximum force : 5.9263398819E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.7680350271E+00 (GPa) -Maximum stress : 1.1747598852E+01 (GPa) -Time for stress calculation : 0.064 (sec) -Relax step time : 0.231 (sec) +-Entropy*kb*T : -2.1254167822E-03 (Ha) +Fermi level : 2.7216845322E-01 (Ha) +RMS force : 2.0513425893E-02 (Ha/Bohr) +Maximum force : 5.9263399095E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 7.7680350322E+00 (GPa) +Maximum stress : 1.1747598881E+01 (GPa) +Time for stress calculation : 0.055 (sec) +Relax step time : 0.258 (sec) =================================================================== Self Consistent Field (SCF#19) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0762072242E+00 1.951E-02 0.013 -2 -5.0761967662E+00 8.928E-03 0.011 +1 -5.0762072243E+00 1.951E-02 0.012 +2 -5.0761967662E+00 8.928E-03 0.012 3 -5.0761840567E+00 4.423E-03 0.011 -4 -5.0761791645E+00 1.068E-03 0.010 +4 -5.0761791646E+00 1.068E-03 0.011 5 -5.0761790155E+00 5.186E-04 0.011 6 -5.0761789655E+00 1.440E-04 0.010 7 -5.0761789638E+00 4.815E-05 0.010 -8 -5.0761789660E+00 2.466E-05 0.009 +8 -5.0761789661E+00 2.466E-05 0.011 9 -5.0761789668E+00 4.404E-06 0.010 -10 -5.0761789672E+00 1.764E-06 0.009 -11 -5.0761789658E+00 7.594E-07 0.009 +10 -5.0761789673E+00 1.764E-06 0.009 +11 -5.0761789659E+00 7.594E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.0761789658E+00 (Ha/atom) +Free energy per atom : -5.0761789659E+00 (Ha/atom) Total free energy : -4.0609431727E+01 (Ha) -Band structure energy : 1.1991912583E+00 (Ha) +Band structure energy : 1.1991912572E+00 (Ha) Exchange correlation energy : -1.4993832293E+01 (Ha) Self and correction energy : -7.0152294631E+01 (Ha) --Entropy*kb*T : -1.7664522656E-03 (Ha) -Fermi level : 2.6624337021E-01 (Ha) -RMS force : 2.6656412697E-02 (Ha/Bohr) -Maximum force : 7.4351298781E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.9229953519E+00 (GPa) -Maximum stress : 1.3329238235E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.234 (sec) +-Entropy*kb*T : -1.7664522545E-03 (Ha) +Fermi level : 2.6624337012E-01 (Ha) +RMS force : 2.6656412761E-02 (Ha/Bohr) +Maximum force : 7.4351298916E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.9229953491E+00 (GPa) +Maximum stress : 1.3329238258E+01 (GPa) +Time for stress calculation : 0.064 (sec) +Relax step time : 0.226 (sec) =================================================================== Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0791411956E+00 1.615E-02 0.013 +1 -5.0791411956E+00 1.615E-02 0.012 2 -5.0791357769E+00 7.235E-03 0.011 -3 -5.0791292853E+00 4.762E-03 0.011 -4 -5.0791255997E+00 1.222E-03 0.010 -5 -5.0791253655E+00 4.123E-04 0.010 -6 -5.0791253487E+00 2.063E-04 0.010 +3 -5.0791292854E+00 4.762E-03 0.011 +4 -5.0791255997E+00 1.222E-03 0.011 +5 -5.0791253655E+00 4.123E-04 0.011 +6 -5.0791253488E+00 2.063E-04 0.010 7 -5.0791253445E+00 5.762E-05 0.010 8 -5.0791253429E+00 1.609E-05 0.010 9 -5.0791253462E+00 7.405E-06 0.009 10 -5.0791253468E+00 2.486E-06 0.009 -11 -5.0791253457E+00 9.466E-07 0.009 +11 -5.0791253458E+00 9.466E-07 0.009 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.0791253457E+00 (Ha/atom) +Free energy per atom : -5.0791253458E+00 (Ha/atom) Total free energy : -4.0633002766E+01 (Ha) -Band structure energy : 1.1247753995E+00 (Ha) -Exchange correlation energy : -1.5002687858E+01 (Ha) +Band structure energy : 1.1247753985E+00 (Ha) +Exchange correlation energy : -1.5002687859E+01 (Ha) Self and correction energy : -7.0152581321E+01 (Ha) --Entropy*kb*T : -9.0643492360E-04 (Ha) -Fermi level : 2.5855139956E-01 (Ha) -RMS force : 2.9120876762E-02 (Ha/Bohr) -Maximum force : 7.8526297243E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 7.7819689275E+00 (GPa) -Maximum stress : 1.4447827636E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.233 (sec) +-Entropy*kb*T : -9.0643491122E-04 (Ha) +Fermi level : 2.5855139944E-01 (Ha) +RMS force : 2.9120876775E-02 (Ha/Bohr) +Maximum force : 7.8526297245E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 7.7819689259E+00 (GPa) +Maximum stress : 1.4447827642E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.217 (sec) =================================================================== Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0817616632E+00 5.958E-03 0.013 -2 -5.0817816710E+00 3.839E-03 0.011 +2 -5.0817816711E+00 3.839E-03 0.011 3 -5.0817793257E+00 1.698E-03 0.011 -4 -5.0817789442E+00 5.017E-04 0.010 +4 -5.0817789443E+00 5.017E-04 0.011 5 -5.0817789093E+00 1.975E-04 0.010 6 -5.0817789047E+00 6.382E-05 0.010 7 -5.0817789027E+00 2.727E-05 0.010 -8 -5.0817789029E+00 8.572E-06 0.009 +8 -5.0817789029E+00 8.572E-06 0.010 9 -5.0817789056E+00 3.311E-06 0.009 10 -5.0817789054E+00 1.049E-06 0.009 11 -5.0817789056E+00 4.116E-07 0.009 @@ -779,32 +783,32 @@ Total number of SCF: 11 Energy and force calculation ==================================================================== Free energy per atom : -5.0817789056E+00 (Ha/atom) -Total free energy : -4.0654231244E+01 (Ha) -Band structure energy : 1.0598599999E+00 (Ha) +Total free energy : -4.0654231245E+01 (Ha) +Band structure energy : 1.0598599991E+00 (Ha) Exchange correlation energy : -1.5014678821E+01 (Ha) Self and correction energy : -7.0152679442E+01 (Ha) --Entropy*kb*T : -2.0247827002E-04 (Ha) -Fermi level : 2.4987270385E-01 (Ha) -RMS force : 2.8170456276E-02 (Ha/Bohr) -Maximum force : 7.4013588189E-02 (Ha/Bohr) +-Entropy*kb*T : -2.0247826377E-04 (Ha) +Fermi level : 2.4987270374E-01 (Ha) +RMS force : 2.8170456241E-02 (Ha/Bohr) +Maximum force : 7.4013588065E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 7.9874469882E+00 (GPa) -Maximum stress : 1.4498592410E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.233 (sec) +Pressure : 7.9874469972E+00 (GPa) +Maximum stress : 1.4498592407E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.218 (sec) =================================================================== Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0835972568E+00 1.111E-02 0.013 +1 -5.0835972568E+00 1.111E-02 0.012 2 -5.0835917009E+00 4.345E-03 0.011 3 -5.0835877540E+00 2.401E-03 0.011 4 -5.0835859928E+00 4.471E-04 0.010 -5 -5.0835859820E+00 2.397E-04 0.010 +5 -5.0835859821E+00 2.397E-04 0.010 6 -5.0835859787E+00 7.898E-05 0.010 -7 -5.0835859781E+00 2.020E-05 0.010 -8 -5.0835859796E+00 8.847E-06 0.010 -9 -5.0835859798E+00 3.578E-06 0.010 +7 -5.0835859782E+00 2.020E-05 0.010 +8 -5.0835859797E+00 8.847E-06 0.010 +9 -5.0835859799E+00 3.578E-06 0.010 10 -5.0835859785E+00 8.621E-07 0.009 Total number of SCF: 10 ==================================================================== @@ -812,29 +816,29 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0835859785E+00 (Ha/atom) Total free energy : -4.0668687828E+01 (Ha) -Band structure energy : 1.0034389161E+00 (Ha) -Exchange correlation energy : -1.5029945557E+01 (Ha) +Band structure energy : 1.0034389153E+00 (Ha) +Exchange correlation energy : -1.5029945558E+01 (Ha) Self and correction energy : -7.0152524760E+01 (Ha) --Entropy*kb*T : -1.5655262502E-04 (Ha) -Fermi level : 2.4728543527E-01 (Ha) -RMS force : 2.2929788235E-02 (Ha/Bohr) -Maximum force : 5.8606660972E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 9.1331591843E+00 (GPa) -Maximum stress : 1.4159779844E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.226 (sec) +-Entropy*kb*T : -1.5655262660E-04 (Ha) +Fermi level : 2.4728543529E-01 (Ha) +RMS force : 2.2929788128E-02 (Ha/Bohr) +Maximum force : 5.8606660662E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : 9.1331592088E+00 (GPa) +Maximum stress : 1.4159779845E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.210 (sec) =================================================================== Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0840849698E+00 1.140E-02 0.013 2 -5.0840825501E+00 4.546E-03 0.011 -3 -5.0840788913E+00 2.295E-03 0.010 +3 -5.0840788913E+00 2.295E-03 0.011 4 -5.0840776308E+00 4.009E-04 0.010 5 -5.0840776133E+00 2.013E-04 0.010 6 -5.0840776054E+00 5.610E-05 0.010 -7 -5.0840776064E+00 1.980E-05 0.009 +7 -5.0840776064E+00 1.980E-05 0.010 8 -5.0840776060E+00 7.476E-06 0.010 9 -5.0840776055E+00 2.423E-06 0.009 10 -5.0840776002E+00 8.354E-07 0.009 @@ -844,65 +848,65 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0840776002E+00 (Ha/atom) Total free energy : -4.0672620802E+01 (Ha) -Band structure energy : 9.4307177474E-01 (Ha) +Band structure energy : 9.4307177378E-01 (Ha) Exchange correlation energy : -1.5045311925E+01 (Ha) Self and correction energy : -7.0152138694E+01 (Ha) --Entropy*kb*T : -2.1279403036E-04 (Ha) -Fermi level : 2.5044605218E-01 (Ha) -RMS force : 1.6206303010E-02 (Ha/Bohr) -Maximum force : 3.0972007632E-02 (Ha/Bohr) +-Entropy*kb*T : -2.1279402874E-04 (Ha) +Fermi level : 2.5044605225E-01 (Ha) +RMS force : 1.6206303004E-02 (Ha/Bohr) +Maximum force : 3.0972007194E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 1.1170557480E+01 (GPa) -Maximum stress : 1.7149237718E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.224 (sec) +Pressure : 1.1170557514E+01 (GPa) +Maximum stress : 1.7149237799E+01 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.207 (sec) =================================================================== Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0842917247E+00 1.970E-02 0.013 +1 -5.0842917247E+00 1.970E-02 0.012 2 -5.0842071583E+00 9.791E-03 0.011 3 -5.0841712154E+00 5.503E-03 0.011 4 -5.0841551877E+00 1.078E-03 0.011 5 -5.0841550177E+00 6.049E-04 0.010 -6 -5.0841549761E+00 2.121E-04 0.010 +6 -5.0841549761E+00 2.121E-04 0.011 7 -5.0841549762E+00 4.659E-05 0.010 8 -5.0841549797E+00 2.671E-05 0.010 9 -5.0841549769E+00 8.120E-06 0.010 10 -5.0841549766E+00 2.510E-06 0.010 11 -5.0841549780E+00 1.286E-06 0.009 -12 -5.0841549777E+00 3.374E-07 0.008 +12 -5.0841549777E+00 3.374E-07 0.009 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0841549777E+00 (Ha/atom) Total free energy : -4.0673239821E+01 (Ha) -Band structure energy : 8.9536423258E-01 (Ha) +Band structure energy : 8.9536423197E-01 (Ha) Exchange correlation energy : -1.5048411513E+01 (Ha) Self and correction energy : -7.0151711090E+01 (Ha) --Entropy*kb*T : -4.6483475706E-05 (Ha) -Fermi level : 2.5376374125E-01 (Ha) -RMS force : 1.9345110056E-02 (Ha/Bohr) -Maximum force : 4.1730159390E-02 (Ha/Bohr) +-Entropy*kb*T : -4.6483473135E-05 (Ha) +Fermi level : 2.5376374130E-01 (Ha) +RMS force : 1.9345110143E-02 (Ha/Bohr) +Maximum force : 4.1730159654E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 1.2558394694E+01 (GPa) -Maximum stress : 2.1671514318E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.247 (sec) +Pressure : 1.2558394705E+01 (GPa) +Maximum stress : 2.1671514390E+01 (GPa) +Time for stress calculation : 0.057 (sec) +Relax step time : 0.229 (sec) =================================================================== Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0864061918E+00 1.460E-02 0.013 -2 -5.0864218964E+00 8.273E-03 0.010 -3 -5.0864111453E+00 3.680E-03 0.010 -4 -5.0864091109E+00 7.918E-04 0.010 -5 -5.0864090269E+00 3.815E-04 0.010 +1 -5.0864061918E+00 1.460E-02 0.012 +2 -5.0864218964E+00 8.273E-03 0.011 +3 -5.0864111453E+00 3.680E-03 0.011 +4 -5.0864091109E+00 7.918E-04 0.011 +5 -5.0864090270E+00 3.815E-04 0.011 6 -5.0864090034E+00 1.048E-04 0.010 -7 -5.0864090074E+00 3.223E-05 0.010 -8 -5.0864090061E+00 1.154E-05 0.010 -9 -5.0864090074E+00 3.784E-06 0.010 +7 -5.0864090075E+00 3.223E-05 0.012 +8 -5.0864090062E+00 1.154E-05 0.010 +9 -5.0864090075E+00 3.784E-06 0.010 10 -5.0864090062E+00 9.193E-07 0.009 Total number of SCF: 10 ==================================================================== @@ -910,62 +914,62 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0864090062E+00 (Ha/atom) Total free energy : -4.0691272050E+01 (Ha) -Band structure energy : 8.5272129884E-01 (Ha) +Band structure energy : 8.5272129820E-01 (Ha) Exchange correlation energy : -1.5042373920E+01 (Ha) Self and correction energy : -7.0151706092E+01 (Ha) --Entropy*kb*T : -1.4437931551E-07 (Ha) -Fermi level : 2.5679341055E-01 (Ha) -RMS force : 2.3970618161E-02 (Ha/Bohr) -Maximum force : 5.6157742355E-02 (Ha/Bohr) +-Entropy*kb*T : -1.4437929976E-07 (Ha) +Fermi level : 2.5679341060E-01 (Ha) +RMS force : 2.3970618220E-02 (Ha/Bohr) +Maximum force : 5.6157742534E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 1.2711443298E+01 (GPa) -Maximum stress : 2.5350169851E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.225 (sec) +Pressure : 1.2711443294E+01 (GPa) +Maximum stress : 2.5350169890E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.210 (sec) =================================================================== Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0897163311E+00 1.193E-02 0.013 +1 -5.0897163312E+00 1.193E-02 0.012 2 -5.0897489064E+00 8.113E-03 0.011 -3 -5.0897396149E+00 1.445E-03 0.010 -4 -5.0897394922E+00 7.187E-04 0.010 -5 -5.0897393960E+00 1.802E-04 0.010 -6 -5.0897393918E+00 5.618E-05 0.010 -7 -5.0897393912E+00 2.729E-05 0.010 -8 -5.0897393916E+00 1.014E-05 0.009 -9 -5.0897393902E+00 2.680E-06 0.009 -10 -5.0897393958E+00 8.531E-07 0.009 +3 -5.0897396150E+00 1.445E-03 0.010 +4 -5.0897394922E+00 7.187E-04 0.011 +5 -5.0897393961E+00 1.802E-04 0.011 +6 -5.0897393919E+00 5.618E-05 0.010 +7 -5.0897393913E+00 2.729E-05 0.010 +8 -5.0897393917E+00 1.014E-05 0.010 +9 -5.0897393903E+00 2.680E-06 0.010 +10 -5.0897393959E+00 8.531E-07 0.009 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -5.0897393958E+00 (Ha/atom) +Free energy per atom : -5.0897393959E+00 (Ha/atom) Total free energy : -4.0717915167E+01 (Ha) -Band structure energy : 8.0887571929E-01 (Ha) +Band structure energy : 8.0887571869E-01 (Ha) Exchange correlation energy : -1.5038175376E+01 (Ha) Self and correction energy : -7.0152241247E+01 (Ha) --Entropy*kb*T : -1.6638906035E-11 (Ha) -Fermi level : 2.5965671188E-01 (Ha) -RMS force : 2.7295153770E-02 (Ha/Bohr) -Maximum force : 6.6554071188E-02 (Ha/Bohr) +-Entropy*kb*T : -1.6639051409E-11 (Ha) +Fermi level : 2.5965666811E-01 (Ha) +RMS force : 2.7295153811E-02 (Ha/Bohr) +Maximum force : 6.6554071315E-02 (Ha/Bohr) Time for force calculation : 0.034 (sec) -Pressure : 1.2371281052E+01 (GPa) -Maximum stress : 2.7777966242E+01 (GPa) +Pressure : 1.2371281045E+01 (GPa) +Maximum stress : 2.7777966273E+01 (GPa) Time for stress calculation : 0.068 (sec) -Relax step time : 0.226 (sec) +Relax step time : 0.220 (sec) =================================================================== Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0922952726E+00 8.316E-03 0.013 -2 -5.0923337110E+00 5.273E-03 0.010 +1 -5.0922952726E+00 8.316E-03 0.012 +2 -5.0923337110E+00 5.273E-03 0.011 3 -5.0923320749E+00 1.816E-03 0.010 -4 -5.0923320458E+00 5.380E-04 0.010 -5 -5.0923320029E+00 1.445E-04 0.010 +4 -5.0923320459E+00 5.380E-04 0.010 +5 -5.0923320030E+00 1.445E-04 0.010 6 -5.0923319971E+00 4.592E-05 0.010 7 -5.0923319992E+00 2.158E-05 0.010 -8 -5.0923319985E+00 8.736E-06 0.010 +8 -5.0923319986E+00 8.736E-06 0.010 9 -5.0923319961E+00 1.823E-06 0.009 10 -5.0923319971E+00 8.964E-07 0.009 Total number of SCF: 10 @@ -974,30 +978,30 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0923319971E+00 (Ha/atom) Total free energy : -4.0738655977E+01 (Ha) -Band structure energy : 7.7276654050E-01 (Ha) +Band structure energy : 7.7276654003E-01 (Ha) Exchange correlation energy : -1.5034739089E+01 (Ha) Self and correction energy : -7.0152095535E+01 (Ha) --Entropy*kb*T : -2.8212832352E-12 (Ha) -Fermi level : 2.5301505136E-01 (Ha) -RMS force : 2.9095556597E-02 (Ha/Bohr) -Maximum force : 7.2601621587E-02 (Ha/Bohr) -Time for force calculation : 0.034 (sec) -Pressure : 1.2076526100E+01 (GPa) -Maximum stress : 2.9786547348E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.223 (sec) +-Entropy*kb*T : -2.8216471512E-12 (Ha) +Fermi level : 2.5301494806E-01 (Ha) +RMS force : 2.9095556611E-02 (Ha/Bohr) +Maximum force : 7.2601621637E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 1.2076526098E+01 (GPa) +Maximum stress : 2.9786547376E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.204 (sec) =================================================================== Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.0935316889E+00 7.713E-03 0.012 -2 -5.0935692350E+00 4.773E-03 0.010 -3 -5.0935685473E+00 2.005E-03 0.010 -4 -5.0935685237E+00 4.921E-04 0.010 +2 -5.0935692351E+00 4.773E-03 0.011 +3 -5.0935685474E+00 2.005E-03 0.011 +4 -5.0935685237E+00 4.921E-04 0.011 5 -5.0935685046E+00 8.785E-05 0.010 -6 -5.0935684985E+00 2.678E-05 0.009 -7 -5.0935684990E+00 1.449E-05 0.010 -8 -5.0935685005E+00 4.246E-06 0.009 +6 -5.0935684985E+00 2.678E-05 0.010 +7 -5.0935684991E+00 1.449E-05 0.012 +8 -5.0935685005E+00 4.246E-06 0.010 9 -5.0935685009E+00 9.918E-07 0.009 Total number of SCF: 9 ==================================================================== @@ -1005,62 +1009,62 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -5.0935685009E+00 (Ha/atom) Total free energy : -4.0748548007E+01 (Ha) -Band structure energy : 7.4284061788E-01 (Ha) +Band structure energy : 7.4284061743E-01 (Ha) Exchange correlation energy : -1.5032915660E+01 (Ha) Self and correction energy : -7.0151368618E+01 (Ha) --Entropy*kb*T : -2.6388058985E-12 (Ha) -Fermi level : 2.4392134664E-01 (Ha) -RMS force : 2.8396082181E-02 (Ha/Bohr) -Maximum force : 7.2145143017E-02 (Ha/Bohr) -Time for force calculation : 0.035 (sec) -Pressure : 1.2173245787E+01 (GPa) -Maximum stress : 3.1541634699E+01 (GPa) -Time for stress calculation : 0.066 (sec) -Relax step time : 0.211 (sec) +-Entropy*kb*T : -2.6377067634E-12 (Ha) +Fermi level : 2.4392167428E-01 (Ha) +RMS force : 2.8396082148E-02 (Ha/Bohr) +Maximum force : 7.2145142946E-02 (Ha/Bohr) +Time for force calculation : 0.033 (sec) +Pressure : 1.2173245790E+01 (GPa) +Maximum stress : 3.1541634720E+01 (GPa) +Time for stress calculation : 0.056 (sec) +Relax step time : 0.200 (sec) =================================================================== Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0958380036E+00 7.974E-03 0.013 -2 -5.0958754524E+00 5.299E-03 0.010 -3 -5.0958732542E+00 1.492E-03 0.010 -4 -5.0958731353E+00 6.268E-04 0.011 +1 -5.0958380036E+00 7.974E-03 0.012 +2 -5.0958754524E+00 5.299E-03 0.011 +3 -5.0958732543E+00 1.492E-03 0.011 +4 -5.0958731354E+00 6.268E-04 0.011 5 -5.0958730718E+00 1.010E-04 0.010 6 -5.0958730653E+00 3.784E-05 0.010 7 -5.0958730658E+00 1.809E-05 0.010 -8 -5.0958730685E+00 5.342E-06 0.009 -9 -5.0958730674E+00 1.313E-06 0.010 -10 -5.0958730712E+00 8.212E-07 0.010 +8 -5.0958730686E+00 5.342E-06 0.010 +9 -5.0958730675E+00 1.313E-06 0.009 +10 -5.0958730712E+00 8.212E-07 0.009 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.0958730712E+00 (Ha/atom) -Total free energy : -4.0766984569E+01 (Ha) -Band structure energy : 7.0446772773E-01 (Ha) +Total free energy : -4.0766984570E+01 (Ha) +Band structure energy : 7.0446772702E-01 (Ha) Exchange correlation energy : -1.5038496498E+01 (Ha) Self and correction energy : -7.0151319518E+01 (Ha) --Entropy*kb*T : -2.8467038802E-12 (Ha) -Fermi level : 2.3940404429E-01 (Ha) -RMS force : 2.4605256049E-02 (Ha/Bohr) -Maximum force : 6.2934554228E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.2353799666E+01 (GPa) -Maximum stress : 3.2660546764E+01 (GPa) -Time for stress calculation : 0.070 (sec) -Relax step time : 0.231 (sec) +-Entropy*kb*T : -2.8466117966E-12 (Ha) +Fermi level : 2.3940407011E-01 (Ha) +RMS force : 2.4605255971E-02 (Ha/Bohr) +Maximum force : 6.2934554004E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.2353799670E+01 (GPa) +Maximum stress : 3.2660546776E+01 (GPa) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.214 (sec) =================================================================== Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0988732312E+00 8.572E-03 0.013 -2 -5.0989062233E+00 5.542E-03 0.010 -3 -5.0989033023E+00 1.751E-03 0.010 -4 -5.0989030021E+00 6.383E-04 0.010 +1 -5.0988732313E+00 8.572E-03 0.012 +2 -5.0989062233E+00 5.542E-03 0.011 +3 -5.0989033023E+00 1.751E-03 0.011 +4 -5.0989030021E+00 6.383E-04 0.011 5 -5.0989029618E+00 1.234E-04 0.010 -6 -5.0989029606E+00 3.071E-05 0.009 +6 -5.0989029606E+00 3.071E-05 0.010 7 -5.0989029541E+00 1.478E-05 0.010 -8 -5.0989029603E+00 3.417E-06 0.009 +8 -5.0989029604E+00 3.417E-06 0.010 9 -5.0989029603E+00 1.645E-06 0.009 10 -5.0989029637E+00 6.658E-07 0.009 Total number of SCF: 10 @@ -1069,32 +1073,32 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0989029637E+00 (Ha/atom) Total free energy : -4.0791223709E+01 (Ha) -Band structure energy : 6.4951869613E-01 (Ha) -Exchange correlation energy : -1.5053606461E+01 (Ha) +Band structure energy : 6.4951869527E-01 (Ha) +Exchange correlation energy : -1.5053606462E+01 (Ha) Self and correction energy : -7.0151776800E+01 (Ha) --Entropy*kb*T : -3.2953979591E-12 (Ha) -Fermi level : 2.3567021930E-01 (Ha) -RMS force : 1.7098515910E-02 (Ha/Bohr) -Maximum force : 3.8670897338E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.3085659504E+01 (GPa) -Maximum stress : 3.3305760044E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.228 (sec) +-Entropy*kb*T : -3.2942138628E-12 (Ha) +Fermi level : 2.3567050778E-01 (Ha) +RMS force : 1.7098515755E-02 (Ha/Bohr) +Maximum force : 3.8670896842E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.3085659525E+01 (GPa) +Maximum stress : 3.3305760051E+01 (GPa) +Time for stress calculation : 0.060 (sec) +Relax step time : 0.214 (sec) =================================================================== Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0993705185E+00 1.457E-02 0.013 -2 -5.0993813831E+00 9.705E-03 0.012 +1 -5.0993705185E+00 1.457E-02 0.012 +2 -5.0993813831E+00 9.705E-03 0.011 3 -5.0993739238E+00 2.798E-03 0.011 -4 -5.0993731173E+00 6.258E-04 0.011 -5 -5.0993730488E+00 1.852E-04 0.011 +4 -5.0993731173E+00 6.258E-04 0.010 +5 -5.0993730488E+00 1.852E-04 0.010 6 -5.0993730397E+00 5.885E-05 0.010 -7 -5.0993730451E+00 2.252E-05 0.011 -8 -5.0993730429E+00 1.084E-05 0.010 -9 -5.0993730430E+00 1.781E-06 0.010 -10 -5.0993730418E+00 1.050E-06 0.010 +7 -5.0993730451E+00 2.252E-05 0.010 +8 -5.0993730429E+00 1.084E-05 0.009 +9 -5.0993730430E+00 1.781E-06 0.009 +10 -5.0993730418E+00 1.050E-06 0.009 11 -5.0993730410E+00 2.511E-07 0.009 Total number of SCF: 11 ==================================================================== @@ -1102,25 +1106,25 @@ Total number of SCF: 11 ==================================================================== Free energy per atom : -5.0993730410E+00 (Ha/atom) Total free energy : -4.0794984328E+01 (Ha) -Band structure energy : 5.9957510448E-01 (Ha) +Band structure energy : 5.9957510510E-01 (Ha) Exchange correlation energy : -1.5071133388E+01 (Ha) Self and correction energy : -7.0151661727E+01 (Ha) --Entropy*kb*T : -3.7496132469E-12 (Ha) -Fermi level : 2.3347133674E-01 (Ha) -RMS force : 8.9082849484E-03 (Ha/Bohr) -Maximum force : 1.7206672573E-02 (Ha/Bohr) -Time for force calculation : 0.038 (sec) -Pressure : 1.5045859818E+01 (GPa) -Maximum stress : 3.3327141417E+01 (GPa) -Time for stress calculation : 0.072 (sec) -Relax step time : 0.250 (sec) +-Entropy*kb*T : -3.7512847140E-12 (Ha) +Fermi level : 2.3347097784E-01 (Ha) +RMS force : 8.9082848560E-03 (Ha/Bohr) +Maximum force : 1.7206672180E-02 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : 1.5045859789E+01 (GPa) +Maximum stress : 3.3327141400E+01 (GPa) +Time for stress calculation : 0.085 (sec) +Relax step time : 0.248 (sec) =================================================================== Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.0996240013E+00 1.063E-02 0.012 +1 -5.0996240013E+00 1.063E-02 0.013 2 -5.0996204294E+00 7.373E-03 0.011 -3 -5.0996150575E+00 8.387E-04 0.011 +3 -5.0996150575E+00 8.387E-04 0.010 4 -5.0996149077E+00 3.123E-04 0.010 5 -5.0996148945E+00 1.293E-04 0.010 6 -5.0996148976E+00 3.190E-05 0.010 @@ -1134,31 +1138,31 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.0996148948E+00 (Ha/atom) Total free energy : -4.0796919158E+01 (Ha) -Band structure energy : 6.0145255805E-01 (Ha) +Band structure energy : 6.0145255792E-01 (Ha) Exchange correlation energy : -1.5069936883E+01 (Ha) Self and correction energy : -7.0151687849E+01 (Ha) --Entropy*kb*T : -3.5083814191E-12 (Ha) -Fermi level : 2.3297747674E-01 (Ha) -RMS force : 7.1348895887E-03 (Ha/Bohr) -Maximum force : 1.1728457980E-02 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.5084742145E+01 (GPa) -Maximum stress : 3.2298723794E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.230 (sec) +-Entropy*kb*T : -3.5060083955E-12 (Ha) +Fermi level : 2.3297802074E-01 (Ha) +RMS force : 7.1348895858E-03 (Ha/Bohr) +Maximum force : 1.1728458065E-02 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.5084742154E+01 (GPa) +Maximum stress : 3.2298723777E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.215 (sec) =================================================================== Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.1000901072E+00 7.764E-03 0.012 -2 -5.1001066088E+00 4.943E-03 0.010 +2 -5.1001066088E+00 4.943E-03 0.011 3 -5.1000979670E+00 1.035E-03 0.010 4 -5.1000977659E+00 5.394E-04 0.010 -5 -5.1000977239E+00 2.046E-04 0.010 +5 -5.1000977239E+00 2.046E-04 0.011 6 -5.1000977192E+00 4.660E-05 0.010 7 -5.1000977216E+00 2.463E-05 0.010 -8 -5.1000977249E+00 5.622E-06 0.009 -9 -5.1000977218E+00 2.506E-06 0.009 +8 -5.1000977249E+00 5.622E-06 0.010 +9 -5.1000977218E+00 2.506E-06 0.010 10 -5.1000977188E+00 9.212E-07 0.009 Total number of SCF: 10 ==================================================================== @@ -1166,18 +1170,18 @@ Total number of SCF: 10 ==================================================================== Free energy per atom : -5.1000977188E+00 (Ha/atom) Total free energy : -4.0800781750E+01 (Ha) -Band structure energy : 6.2996011764E-01 (Ha) +Band structure energy : 6.2996011697E-01 (Ha) Exchange correlation energy : -1.5058590005E+01 (Ha) Self and correction energy : -7.0151944136E+01 (Ha) --Entropy*kb*T : -2.5677019527E-12 (Ha) -Fermi level : 2.3099363102E-01 (Ha) -RMS force : 3.1178340043E-03 (Ha/Bohr) -Maximum force : 4.7824883216E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.4194787790E+01 (GPa) -Maximum stress : 3.0358291755E+01 (GPa) -Time for stress calculation : 0.073 (sec) -Relax step time : 0.232 (sec) +-Entropy*kb*T : -2.5682999069E-12 (Ha) +Fermi level : 2.3099344523E-01 (Ha) +RMS force : 3.1178338326E-03 (Ha/Bohr) +Maximum force : 4.7824879630E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.4194787814E+01 (GPa) +Maximum stress : 3.0358291763E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.215 (sec) =================================================================== Self Consistent Field (SCF#34) =================================================================== @@ -1197,18 +1201,18 @@ Total number of SCF: 9 ==================================================================== Free energy per atom : -5.1001809321E+00 (Ha/atom) Total free energy : -4.0801447457E+01 (Ha) -Band structure energy : 6.4110169673E-01 (Ha) +Band structure energy : 6.4110169652E-01 (Ha) Exchange correlation energy : -1.5053126745E+01 (Ha) Self and correction energy : -7.0152001418E+01 (Ha) --Entropy*kb*T : -2.2322861973E-12 (Ha) -Fermi level : 2.3129874332E-01 (Ha) -RMS force : 2.8603489641E-03 (Ha/Bohr) -Maximum force : 4.8996340183E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.3568815259E+01 (GPa) -Maximum stress : 2.9098778572E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.222 (sec) +-Entropy*kb*T : -2.2320585284E-12 (Ha) +Fermi level : 2.3129882446E-01 (Ha) +RMS force : 2.8603489232E-03 (Ha/Bohr) +Maximum force : 4.8996339418E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.3568815271E+01 (GPa) +Maximum stress : 2.9098778587E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.204 (sec) =================================================================== Self Consistent Field (SCF#35) =================================================================== @@ -1216,7 +1220,7 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -5.1001378601E+00 6.547E-04 0.013 2 -5.1001379037E+00 4.144E-04 0.010 3 -5.1001378414E+00 7.979E-05 0.010 -4 -5.1001378402E+00 4.180E-05 0.010 +4 -5.1001378402E+00 4.180E-05 0.011 5 -5.1001378434E+00 9.299E-06 0.010 6 -5.1001378390E+00 3.160E-06 0.009 7 -5.1001378344E+00 2.128E-06 0.010 @@ -1227,55 +1231,55 @@ Total number of SCF: 8 ==================================================================== Free energy per atom : -5.1001378393E+00 (Ha/atom) Total free energy : -4.0801102714E+01 (Ha) -Band structure energy : 6.3795093022E-01 (Ha) +Band structure energy : 6.3795093031E-01 (Ha) Exchange correlation energy : -1.5054690176E+01 (Ha) Self and correction energy : -7.0151967052E+01 (Ha) --Entropy*kb*T : -2.2311259863E-12 (Ha) -Fermi level : 2.3117863689E-01 (Ha) -RMS force : 8.3681045081E-04 (Ha/Bohr) -Maximum force : 1.5812493020E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.3720925880E+01 (GPa) -Maximum stress : 2.9443604401E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.209 (sec) +-Entropy*kb*T : -2.2318320734E-12 (Ha) +Fermi level : 2.3117838518E-01 (Ha) +RMS force : 8.3681043374E-04 (Ha/Bohr) +Maximum force : 1.5812493050E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.3720925876E+01 (GPa) +Maximum stress : 2.9443604388E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.193 (sec) =================================================================== Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1001241322E+00 1.847E-04 0.013 +1 -5.1001241322E+00 1.847E-04 0.012 2 -5.1001241563E+00 1.211E-04 0.010 -3 -5.1001241553E+00 3.085E-05 0.009 +3 -5.1001241553E+00 3.085E-05 0.010 4 -5.1001241569E+00 9.525E-06 0.010 -5 -5.1001241617E+00 3.715E-06 0.009 -6 -5.1001241616E+00 6.838E-07 0.008 +5 -5.1001241617E+00 3.715E-06 0.010 +6 -5.1001241616E+00 6.838E-07 0.009 Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -5.1001241616E+00 (Ha/atom) -Total free energy : -4.0800993293E+01 (Ha) -Band structure energy : 6.3822765692E-01 (Ha) +Total free energy : -4.0800993292E+01 (Ha) +Band structure energy : 6.3822765700E-01 (Ha) Exchange correlation energy : -1.5054564798E+01 (Ha) Self and correction energy : -7.0151958992E+01 (Ha) --Entropy*kb*T : -2.1885101468E-12 (Ha) -Fermi level : 2.3118870267E-01 (Ha) -RMS force : 5.9677113533E-04 (Ha/Bohr) -Maximum force : 1.1893734719E-03 (Ha/Bohr) -Time for force calculation : 0.037 (sec) -Pressure : 1.3688245356E+01 (GPa) -Maximum stress : 2.9423325261E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.185 (sec) +-Entropy*kb*T : -2.1869680721E-12 (Ha) +Fermi level : 2.3118926311E-01 (Ha) +RMS force : 5.9677112045E-04 (Ha/Bohr) +Maximum force : 1.1893734560E-03 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 1.3688245351E+01 (GPa) +Maximum stress : 2.9423325253E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.172 (sec) =================================================================== Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -5.1001015498E+00 2.841E-04 0.013 +1 -5.1001015498E+00 2.841E-04 0.012 2 -5.1001016415E+00 1.817E-04 0.010 3 -5.1001016462E+00 6.214E-05 0.010 4 -5.1001016500E+00 1.807E-05 0.010 -5 -5.1001016519E+00 5.844E-06 0.009 +5 -5.1001016519E+00 5.844E-06 0.010 6 -5.1001016515E+00 1.506E-06 0.009 7 -5.1001016550E+00 9.062E-07 0.009 Total number of SCF: 7 @@ -1284,22 +1288,22 @@ Total number of SCF: 7 ==================================================================== Free energy per atom : -5.1001016550E+00 (Ha/atom) Total free energy : -4.0800813240E+01 (Ha) -Band structure energy : 6.3879955735E-01 (Ha) +Band structure energy : 6.3879955738E-01 (Ha) Exchange correlation energy : -1.5054137563E+01 (Ha) Self and correction energy : -7.0151946488E+01 (Ha) --Entropy*kb*T : -2.1452795802E-12 (Ha) -Fermi level : 2.3128797414E-01 (Ha) -RMS force : 4.4157554781E-04 (Ha/Bohr) -Maximum force : 5.9317195177E-04 (Ha/Bohr) +-Entropy*kb*T : -2.1462211641E-12 (Ha) +Fermi level : 2.3128762539E-01 (Ha) +RMS force : 4.4157556140E-04 (Ha/Bohr) +Maximum force : 5.9317195427E-04 (Ha/Bohr) Time for force calculation : 0.037 (sec) Pressure : 1.3606438178E+01 (GPa) -Maximum stress : 2.9296701377E+01 (GPa) -Time for stress calculation : 0.071 (sec) -Relax step time : 0.198 (sec) +Maximum stress : 2.9296701383E+01 (GPa) +Time for stress calculation : 0.061 (sec) +Relax step time : 0.184 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 8.893 sec +Total walltime : 8.094 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/high_accuracy/SiH4.refout b/tests/SiH4/high_accuracy/SiH4.refout index e66420ab..e25e1057 100644 --- a/tests/SiH4/high_accuracy/SiH4.refout +++ b/tests/SiH4/high_accuracy/SiH4.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:05:10 2023 * +* Start time: Tue Sep 5 13:41:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -42,6 +42,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -58,6 +59,7 @@ Lattice vectors (Bohr): 0.000000000000000 23.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 23.000000000000000 Volume: 1.2167000000E+04 (Bohr^3) +Density: 2.6396728857E-03 (amu/Bohr^3), 2.9579839284E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,65 +81,66 @@ Total number of atoms : 5 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 6.83 6.83 6.83 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 2 : 3.90 3.90 3.90 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 2.79 GB -Estimated memory per processor : 29.81 MB +Estimated total memory usage : 3.24 GB +Estimated memory per processor : 34.59 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2551354787E+00 2.380E-01 5.664 -2 -1.3094903203E+00 2.358E-01 2.871 -3 -1.3135245709E+00 2.358E-01 3.470 -4 -1.3115075120E+00 1.671E-01 3.578 -5 -1.3149802420E+00 2.454E-01 3.649 -6 -1.3098597548E+00 2.111E-02 3.144 -7 -1.3098460055E+00 1.654E-02 3.279 -8 -1.3097898969E+00 1.301E-02 3.153 -9 -1.3097706140E+00 5.800E-03 3.327 -10 -1.3097691101E+00 3.916E-03 3.086 -11 -1.3097689766E+00 2.141E-03 3.224 -12 -1.3097768426E+00 7.455E-04 3.033 -13 -1.3097827322E+00 5.646E-04 3.058 -14 -1.3097906592E+00 2.571E-04 2.837 -15 -1.3097938580E+00 1.821E-04 3.039 -16 -1.3097955505E+00 9.014E-05 2.665 -17 -1.3097960613E+00 5.723E-05 2.463 -18 -1.3097963760E+00 4.765E-05 5.030 -19 -1.3097967617E+00 2.668E-05 2.438 -20 -1.3097968404E+00 2.145E-05 2.424 -21 -1.3097969093E+00 1.743E-05 2.320 -22 -1.3097969694E+00 1.436E-05 2.192 -23 -1.3097970011E+00 8.256E-06 2.385 -24 -1.3097970129E+00 6.293E-06 2.191 -25 -1.3097970146E+00 4.415E-06 2.184 -26 -1.3097970170E+00 2.736E-06 2.067 -27 -1.3097970170E+00 2.343E-06 1.989 -28 -1.3097970216E+00 1.531E-06 2.110 -29 -1.3097970222E+00 6.908E-07 1.798 -Total number of SCF: 29 +1 -1.2550070522E+00 2.380E-01 4.535 +2 -1.3094784672E+00 2.358E-01 2.151 +3 -1.3135294272E+00 2.360E-01 2.649 +4 -1.3115307372E+00 1.683E-01 2.762 +5 -1.3151323466E+00 2.489E-01 2.743 +6 -1.3098636293E+00 2.145E-02 2.344 +7 -1.3098487338E+00 1.678E-02 2.563 +8 -1.3097909005E+00 1.306E-02 2.341 +9 -1.3097714676E+00 5.864E-03 2.476 +10 -1.3097673893E+00 3.931E-03 2.301 +11 -1.3097665268E+00 2.180E-03 2.417 +12 -1.3097744957E+00 7.531E-04 2.298 +13 -1.3097810480E+00 5.682E-04 2.324 +14 -1.3097902395E+00 2.565E-04 2.110 +15 -1.3097935092E+00 1.843E-04 2.231 +16 -1.3097953192E+00 9.598E-05 2.042 +17 -1.3097959957E+00 5.866E-05 1.865 +18 -1.3097963140E+00 4.897E-05 1.881 +19 -1.3097967515E+00 2.622E-05 1.815 +20 -1.3097968622E+00 2.003E-05 1.850 +21 -1.3097969411E+00 1.589E-05 1.671 +22 -1.3097970108E+00 1.400E-05 1.448 +23 -1.3097970193E+00 7.624E-06 1.415 +24 -1.3097970274E+00 5.349E-06 1.529 +25 -1.3097970345E+00 3.543E-06 1.614 +26 -1.3097970344E+00 2.410E-06 1.555 +27 -1.3097970328E+00 1.526E-06 1.437 +28 -1.3097970370E+00 9.774E-07 1.382 +Total number of SCF: 28 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3097970222E+00 (Ha/atom) -Total free energy : -6.5489851108E+00 (Ha) -Band structure energy : -2.8636210690E+00 (Ha) -Exchange correlation energy : -2.8923902704E+00 (Ha) +Free energy per atom : -1.3097970370E+00 (Ha/atom) +Total free energy : -6.5489851851E+00 (Ha) +Band structure energy : -2.8636296904E+00 (Ha) +Exchange correlation energy : -2.8923892614E+00 (Ha) Self and correction energy : -1.2984823546E+01 (Ha) --Entropy*kb*T : -1.1639534266E-13 (Ha) -Fermi level : -2.7537540848E-01 (Ha) -RMS force : 9.4521234906E-05 (Ha/Bohr) -Maximum force : 1.1813927491E-04 (Ha/Bohr) -Time for force calculation : 0.043 (sec) +-Entropy*kb*T : -1.1879564324E-13 (Ha) +Fermi level : -2.7539137241E-01 (Ha) +RMS force : 9.4557198619E-05 (Ha/Bohr) +Maximum force : 1.1821633007E-04 (Ha/Bohr) +Time for force calculation : 0.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 88.132 sec +Total walltime : 62.183 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/high_accuracy/SiH4.refstatic b/tests/SiH4/high_accuracy/SiH4.refstatic index dfd1681b..3c5b910e 100644 --- a/tests/SiH4/high_accuracy/SiH4.refstatic +++ b/tests/SiH4/high_accuracy/SiH4.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.4292420860 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.4292420860 -Total free energy (Ha): -6.548985110788588E+00 +Total free energy (Ha): -6.548985185082413E+00 Atomic forces (Ha/Bohr): - 2.2386817334E-08 -1.1782023446E-07 1.0426716849E-07 - -6.8157800515E-05 -6.8186646057E-05 -6.8228415976E-05 - 6.8151168202E-05 6.8227690504E-05 -6.8244331607E-05 - 6.8172276622E-05 -6.8150468955E-05 6.8223616490E-05 - -6.8188031126E-05 6.8227244742E-05 6.8144863925E-05 + 5.9213454053E-08 4.2149508854E-09 -2.0397598613E-08 + -6.8271107121E-05 -6.8241202857E-05 -6.8244376028E-05 + 6.8245019286E-05 6.8203579950E-05 -6.8178558703E-05 + 6.8224126372E-05 -6.8219327073E-05 6.8211326664E-05 + -6.8257251992E-05 6.8252735029E-05 6.8232005666E-05 diff --git a/tests/SiH4/standard/SiH4.refout b/tests/SiH4/standard/SiH4.refout index 89c2b519..39f1f6ee 100644 --- a/tests/SiH4/standard/SiH4.refout +++ b/tests/SiH4/standard/SiH4.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:19:10 2023 * +* Start time: Tue Sep 5 11:54:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -42,6 +42,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -58,6 +59,7 @@ Lattice vectors (Bohr): 0.000000000000000 23.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 23.000000000000000 Volume: 1.2167000000E+04 (Bohr^3) +Density: 2.6396728857E-03 (amu/Bohr^3), 2.9579839284E-02 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,59 +81,61 @@ Total number of atoms : 5 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 2 : 4.50 4.50 4.50 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 613.68 MB -Estimated memory per processor : 12.78 MB +Estimated total memory usage : 715.56 MB +Estimated memory per processor : 14.91 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3100040817E+00 3.088E-01 1.159 -2 -1.3127149232E+00 2.197E-01 0.596 -3 -1.3100496010E+00 3.234E-02 0.567 -4 -1.3100125175E+00 2.130E-02 0.583 -5 -1.3099791159E+00 7.149E-03 0.570 -6 -1.3099726560E+00 5.065E-03 0.579 -7 -1.3099769320E+00 1.754E-03 0.561 -8 -1.3099806568E+00 1.195E-03 0.562 -9 -1.3099853889E+00 5.940E-04 0.549 -10 -1.3099896285E+00 3.056E-04 0.494 -11 -1.3099907378E+00 2.193E-04 0.537 -12 -1.3099928456E+00 1.055E-04 0.480 -13 -1.3099934264E+00 8.919E-05 0.528 -14 -1.3099940183E+00 9.018E-05 0.454 -15 -1.3099941467E+00 2.991E-05 0.461 -16 -1.3099941965E+00 2.084E-05 0.451 -17 -1.3099942638E+00 1.492E-05 0.481 -18 -1.3099943071E+00 8.653E-06 0.432 -19 -1.3099943176E+00 7.071E-06 0.458 -20 -1.3099943299E+00 2.536E-06 0.412 -21 -1.3099943352E+00 2.228E-06 0.396 -22 -1.3099943354E+00 1.125E-06 0.389 -23 -1.3099943412E+00 6.791E-07 0.369 +1 -1.3099756498E+00 3.087E-01 0.832 +2 -1.3127144406E+00 2.197E-01 0.426 +3 -1.3100493363E+00 3.233E-02 0.402 +4 -1.3100123579E+00 2.131E-02 0.416 +5 -1.3099786648E+00 7.154E-03 0.407 +6 -1.3099720273E+00 5.068E-03 0.416 +7 -1.3099755372E+00 1.756E-03 0.399 +8 -1.3099784734E+00 1.197E-03 0.427 +9 -1.3099831542E+00 5.965E-04 0.387 +10 -1.3099894060E+00 3.056E-04 0.346 +11 -1.3099907914E+00 2.127E-04 0.375 +12 -1.3099929492E+00 1.008E-04 0.327 +13 -1.3099934589E+00 8.195E-05 0.333 +14 -1.3099937094E+00 4.940E-05 0.327 +15 -1.3099940265E+00 3.933E-05 0.336 +16 -1.3099942477E+00 3.375E-05 0.308 +17 -1.3099943135E+00 1.148E-05 0.293 +18 -1.3099943219E+00 6.700E-06 0.311 +19 -1.3099943372E+00 3.823E-06 0.263 +20 -1.3099943427E+00 2.682E-06 0.285 +21 -1.3099943558E+00 1.990E-06 0.275 +22 -1.3099943545E+00 1.384E-06 0.254 +23 -1.3099943568E+00 8.877E-07 0.237 Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3099943412E+00 (Ha/atom) -Total free energy : -6.5499717061E+00 (Ha) -Band structure energy : -2.8642215830E+00 (Ha) -Exchange correlation energy : -2.8926560714E+00 (Ha) +Free energy per atom : -1.3099943568E+00 (Ha/atom) +Total free energy : -6.5499717841E+00 (Ha) +Band structure energy : -2.8642220689E+00 (Ha) +Exchange correlation energy : -2.8926554727E+00 (Ha) Self and correction energy : -1.2979002574E+01 (Ha) --Entropy*kb*T : -3.4356025876E-13 (Ha) -Fermi level : -5.1003984151E-02 (Ha) -RMS force : 1.7511518033E-04 (Ha/Bohr) -Maximum force : 2.1889850187E-04 (Ha/Bohr) +-Entropy*kb*T : -3.4360032423E-13 (Ha) +Fermi level : -5.1011288142E-02 (Ha) +RMS force : 1.7502147558E-04 (Ha/Bohr) +Maximum force : 2.1877390516E-04 (Ha/Bohr) Time for force calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.378 sec +Total walltime : 8.810 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4/standard/SiH4.refstatic b/tests/SiH4/standard/SiH4.refstatic index 8b30e8a6..5462a858 100644 --- a/tests/SiH4/standard/SiH4.refstatic +++ b/tests/SiH4/standard/SiH4.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.4292420860 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.5707579140 0.4292420860 0.4292420860 -Total free energy (Ha): -6.549971706124384E+00 +Total free energy (Ha): -6.549971784100705E+00 Atomic forces (Ha/Bohr): - 9.4536013714E-09 -8.7375980363E-09 5.4141773932E-09 - -1.2637800271E-04 -1.2636668962E-04 -1.2638293908E-04 - 1.2636400684E-04 1.2638319956E-04 -1.2637117729E-04 - 1.2638330027E-04 -1.2638437708E-04 1.2637564941E-04 - -1.2637875799E-04 1.2637660474E-04 1.2637305278E-04 + -7.7303799679E-09 -3.2184446713E-08 1.6389326831E-08 + -1.2630384751E-04 -1.2630032635E-04 -1.2631369038E-04 + 1.2630999296E-04 1.2630967039E-04 -1.2630785576E-04 + 1.2630246358E-04 -1.2629487156E-04 1.2630024460E-04 + -1.2630087865E-04 1.2631771197E-04 1.2630491221E-04 diff --git a/tests/SiH4_quick/high_accuracy/SiH4_quick.inpt b/tests/SiH4_quick/high_accuracy/SiH4_quick.inpt index 43d4b6f4..3d35e155 100644 --- a/tests/SiH4_quick/high_accuracy/SiH4_quick.inpt +++ b/tests/SiH4_quick/high_accuracy/SiH4_quick.inpt @@ -10,7 +10,7 @@ BOUNDARY_CONDITION: 1 RHO_TRIGGER: 4 EXCHANGE_CORRELATION: GGA_PBE MAXIT_SCF: 30 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-5 NSTATES: 10 PRINT_FORCES: 1 diff --git a/tests/SiH4_quick/high_accuracy/SiH4_quick.refout b/tests/SiH4_quick/high_accuracy/SiH4_quick.refout index a90b1416..e61557d1 100644 --- a/tests/SiH4_quick/high_accuracy/SiH4_quick.refout +++ b/tests/SiH4_quick/high_accuracy/SiH4_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:38 2023 * +* Start time: Tue Sep 5 13:53:51 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -26,9 +26,9 @@ CALC_PRES: 0 MAXIT_SCF: 30 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-05 MIXING_VARIABLE: density @@ -42,6 +42,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -58,6 +59,7 @@ Lattice vectors (Bohr): 0.000000000000000 13.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 13.000000000000000 Volume: 2.1970000000E+03 (Bohr^3) +Density: 1.4618525262E-02 (amu/Bohr^3), 1.6381333845E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -78,49 +80,54 @@ Total number of atoms : 5 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 4.50 4.50 4.50 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 13.21 MB -Estimated memory per processor : 140.96 kB +Estimated total memory usage : 15.38 MB +Estimated memory per processor : 164.11 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3152808936E+00 3.107E-01 0.080 -2 -1.3131339594E+00 2.196E-01 0.014 -3 -1.3103770850E+00 3.048E-02 0.019 -4 -1.3103671475E+00 1.234E-02 0.013 -5 -1.3103636989E+00 5.860E-03 0.012 -6 -1.3103733680E+00 1.451E-03 0.010 -7 -1.3103772310E+00 8.378E-04 0.011 -8 -1.3103797665E+00 2.810E-04 0.010 -9 -1.3103807135E+00 1.414E-04 0.015 -10 -1.3103812486E+00 9.571E-05 0.010 -11 -1.3103814037E+00 2.383E-05 0.010 -12 -1.3103814163E+00 1.509E-05 0.010 -13 -1.3103813803E+00 5.226E-06 0.009 -Total number of SCF: 13 +1 -1.3152860291E+00 3.107E-01 0.065 +2 -1.3131344824E+00 2.196E-01 0.026 +3 -1.3103771540E+00 3.048E-02 0.010 +4 -1.3103672600E+00 1.237E-02 0.011 +5 -1.3103637667E+00 5.862E-03 0.010 +6 -1.3103733646E+00 1.451E-03 0.010 +7 -1.3103772686E+00 8.395E-04 0.009 +8 -1.3103796826E+00 2.810E-04 0.008 +9 -1.3103807641E+00 1.426E-04 0.009 +10 -1.3103813161E+00 9.512E-05 0.008 +11 -1.3103813676E+00 2.383E-05 0.007 +12 -1.3103813706E+00 1.536E-05 0.008 +13 -1.3103813797E+00 5.100E-06 0.007 +14 -1.3103813747E+00 2.210E-06 0.006 +15 -1.3103813831E+00 1.034E-06 0.006 +16 -1.3103813822E+00 6.363E-07 0.006 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3103813803E+00 (Ha/atom) -Total free energy : -6.5519069015E+00 (Ha) -Band structure energy : -2.8488456984E+00 (Ha) -Exchange correlation energy : -2.8990373793E+00 (Ha) +Free energy per atom : -1.3103813822E+00 (Ha/atom) +Total free energy : -6.5519069111E+00 (Ha) +Band structure energy : -2.8488346482E+00 (Ha) +Exchange correlation energy : -2.8990417031E+00 (Ha) Self and correction energy : -1.2809760104E+01 (Ha) --Entropy*kb*T : -3.8093739421E-07 (Ha) -Fermi level : -2.8675325182E-01 (Ha) -RMS force : 5.9512277324E-03 (Ha/Bohr) -Maximum force : 7.4390074945E-03 (Ha/Bohr) -Time for force calculation : 0.002 (sec) +-Entropy*kb*T : -3.8093739442E-07 (Ha) +Fermi level : -2.8675191849E-01 (Ha) +RMS force : 5.9510735184E-03 (Ha/Bohr) +Maximum force : 7.4388376878E-03 (Ha/Bohr) +Time for force calculation : 0.003 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.698 sec +Total walltime : 0.323 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic b/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic index 6cf2c725..c529e582 100644 --- a/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic +++ b/tests/SiH4_quick/high_accuracy/SiH4_quick.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.3748129215 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.3748129215 -Total free energy (Ha): -6.551906901510054E+00 +Total free energy (Ha): -6.551906911128284E+00 Atomic forces (Ha/Bohr): - 2.9343010037E-07 1.4833813338E-08 -1.5021620599E-07 - -4.2949390616E-03 -4.2948081185E-03 -4.2948342672E-03 - 4.2947878861E-03 4.2949062097E-03 -4.2948682779E-03 - 4.2948251119E-03 -4.2949481597E-03 4.2949656654E-03 - -4.2949673665E-03 4.2948352347E-03 4.2948870959E-03 + -1.7306690941E-08 -3.1236239221E-09 7.9875201816E-09 + -4.2948096385E-03 -4.2948148606E-03 -4.2948190163E-03 + 4.2948179830E-03 4.2948132228E-03 -4.2948136186E-03 + 4.2948191251E-03 -4.2948139876E-03 4.2948111347E-03 + -4.2948101630E-03 4.2948187491E-03 4.2948135127E-03 diff --git a/tests/SiH4_quick/standard/SiH4_quick.inpt b/tests/SiH4_quick/standard/SiH4_quick.inpt index 43d4b6f4..3d35e155 100644 --- a/tests/SiH4_quick/standard/SiH4_quick.inpt +++ b/tests/SiH4_quick/standard/SiH4_quick.inpt @@ -10,7 +10,7 @@ BOUNDARY_CONDITION: 1 RHO_TRIGGER: 4 EXCHANGE_CORRELATION: GGA_PBE MAXIT_SCF: 30 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 TOL_PSEUDOCHARGE: 1e-5 NSTATES: 10 PRINT_FORCES: 1 diff --git a/tests/SiH4_quick/standard/SiH4_quick.refout b/tests/SiH4_quick/standard/SiH4_quick.refout index 810b6791..60a0bc1f 100644 --- a/tests/SiH4_quick/standard/SiH4_quick.refout +++ b/tests/SiH4_quick/standard/SiH4_quick.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:46 2023 * +* Start time: Tue Sep 5 11:58:40 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -26,9 +26,9 @@ CALC_PRES: 0 MAXIT_SCF: 30 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 1.00E-05 MIXING_VARIABLE: density @@ -42,6 +42,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -58,6 +59,7 @@ Lattice vectors (Bohr): 0.000000000000000 13.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 13.000000000000000 Volume: 2.1970000000E+03 (Bohr^3) +Density: 1.4618525262E-02 (amu/Bohr^3), 1.6381333845E-01 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -78,49 +80,54 @@ Total number of atoms : 5 Total number of electrons : 8 Atom type 1 (valence electrons) : Si 4 Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 4.50 4.50 4.50 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : H 1 Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Atomic mass : 1.007975 Pseudocharge radii of atom type 2 : 4.00 4.00 4.00 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 13.21 MB -Estimated memory per processor : 281.92 kB +Estimated total memory usage : 15.42 MB +Estimated memory per processor : 329.02 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.3152116371E+00 3.112E-01 0.049 -2 -1.3131272626E+00 2.197E-01 0.015 -3 -1.3103789514E+00 3.067E-02 0.013 -4 -1.3103656868E+00 1.637E-02 0.013 -5 -1.3103641544E+00 5.819E-03 0.013 -6 -1.3103725662E+00 2.402E-03 0.012 -7 -1.3103748344E+00 1.189E-03 0.012 -8 -1.3103797078E+00 2.731E-04 0.011 -9 -1.3103803764E+00 2.135E-04 0.012 -10 -1.3103812206E+00 9.479E-05 0.011 -11 -1.3103814136E+00 2.070E-05 0.011 -12 -1.3103813427E+00 1.331E-05 0.012 -13 -1.3103813575E+00 3.624E-06 0.010 -Total number of SCF: 13 +1 -1.3152166202E+00 3.112E-01 0.039 +2 -1.3131277018E+00 2.197E-01 0.011 +3 -1.3103789453E+00 3.067E-02 0.010 +4 -1.3103657765E+00 1.638E-02 0.010 +5 -1.3103642005E+00 5.819E-03 0.009 +6 -1.3103726102E+00 2.407E-03 0.009 +7 -1.3103748895E+00 1.189E-03 0.010 +8 -1.3103796883E+00 2.732E-04 0.010 +9 -1.3103803829E+00 2.131E-04 0.010 +10 -1.3103812538E+00 9.392E-05 0.008 +11 -1.3103813598E+00 2.053E-05 0.007 +12 -1.3103813736E+00 1.339E-05 0.008 +13 -1.3103813804E+00 3.660E-06 0.007 +14 -1.3103813744E+00 2.625E-06 0.007 +15 -1.3103813707E+00 1.620E-06 0.007 +16 -1.3103813874E+00 3.978E-07 0.006 +Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.3103813575E+00 (Ha/atom) -Total free energy : -6.5519067875E+00 (Ha) -Band structure energy : -2.8488448032E+00 (Ha) -Exchange correlation energy : -2.8990390419E+00 (Ha) +Free energy per atom : -1.3103813874E+00 (Ha/atom) +Total free energy : -6.5519069370E+00 (Ha) +Band structure energy : -2.8488352967E+00 (Ha) +Exchange correlation energy : -2.8990413030E+00 (Ha) Self and correction energy : -1.2809760104E+01 (Ha) --Entropy*kb*T : -3.8093739429E-07 (Ha) -Fermi level : -2.8675318379E-01 (Ha) -RMS force : 5.9514354222E-03 (Ha/Bohr) -Maximum force : 7.4393318993E-03 (Ha/Bohr) +-Entropy*kb*T : -3.8093739455E-07 (Ha) +Fermi level : -2.8675199881E-01 (Ha) +RMS force : 5.9510687938E-03 (Ha/Bohr) +Maximum force : 7.4388391633E-03 (Ha/Bohr) Time for force calculation : 0.003 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 0.553 sec +Total walltime : 0.220 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SiH4_quick/standard/SiH4_quick.refstatic b/tests/SiH4_quick/standard/SiH4_quick.refstatic index ce75ac6d..0a553d0e 100644 --- a/tests/SiH4_quick/standard/SiH4_quick.refstatic +++ b/tests/SiH4_quick/standard/SiH4_quick.refstatic @@ -8,10 +8,10 @@ Fractional coordinates of H: 0.3748129215 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.6251870785 0.3748129215 0.3748129215 -Total free energy (Ha): -6.551906787524707E+00 +Total free energy (Ha): -6.551906936958119E+00 Atomic forces (Ha/Bohr): - 2.7841214148E-07 2.4232519093E-07 8.2437137313E-08 - -4.2951392225E-03 -4.2950974246E-03 -4.2950641764E-03 - 4.2949302306E-03 4.2949736382E-03 -4.2950197241E-03 - 4.2950028584E-03 -4.2950525571E-03 4.2950108370E-03 - -4.2950722786E-03 4.2949340183E-03 4.2949906265E-03 + -8.5019592637E-09 6.7893095576E-09 -4.4999294457E-09 + -4.2948134042E-03 -4.2948112888E-03 -4.2948133289E-03 + 4.2948231918E-03 4.2948146643E-03 -4.2948095241E-03 + 4.2948058956E-03 -4.2948157455E-03 4.2948141604E-03 + -4.2948071811E-03 4.2948055808E-03 4.2948131925E-03 diff --git a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.inpt b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.inpt index f35252c9..a21b8654 100644 --- a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.inpt +++ b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.inpt @@ -12,7 +12,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.16 MAXIT_SCF: 50 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 MIXING_VARIABLE: density MIXING_PRECOND: kerker diff --git a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout index 07cc7b7f..8d08b555 100644 --- a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout +++ b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:54:43 2023 * +* Start time: Tue Sep 5 13:40:07 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 50 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 2.52E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -62,6 +63,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.314363700348813 0.000000000000000 0.000000000000000 0.000000000000000 9.496300973818570 Volume: 5.0805130765E+02 (Bohr^3) +Density: 5.3029683409E-01 (amu/Bohr^3), 5.9424390084E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -85,52 +87,56 @@ Total number of atoms : 4 Total number of electrons : 40 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 6.84 6.84 6.81 (x, y, z dir) +Atomic mass : 15.999 +Pseudocharge radii of atom type 1 : 7.00 7.00 6.96 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Sn 14 Pseudopotential : ../psps/50_Sn_14_2.5_3.0_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 2 : 6.84 6.84 6.81 (x, y, z dir) +Atomic mass : 118.71 +Pseudocharge radii of atom type 2 : 7.00 7.00 6.96 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 1.34 GB -Estimated memory per processor : 14.33 MB +Estimated total memory usage : 1.60 GB +Estimated memory per processor : 17.05 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.3586422769E+01 1.031E-01 2.487 -2 -4.3562329750E+01 3.637E-02 0.619 -3 -4.3558946945E+01 2.317E-02 0.625 -4 -4.3558599996E+01 7.589E-03 0.625 -5 -4.3558528760E+01 3.493E-03 0.621 -6 -4.3558535595E+01 1.057E-03 0.620 -7 -4.3558542532E+01 3.182E-04 0.608 -8 -4.3558543263E+01 1.888E-04 0.618 -9 -4.3558543906E+01 1.133E-04 0.617 -10 -4.3558544194E+01 2.514E-05 0.638 -11 -4.3558543919E+01 1.264E-05 0.611 -12 -4.3558543863E+01 4.371E-06 0.612 -Total number of SCF: 12 +1 -4.3586422929E+01 1.031E-01 2.121 +2 -4.3562329886E+01 3.637E-02 0.544 +3 -4.3558946863E+01 2.317E-02 0.525 +4 -4.3558600030E+01 7.588E-03 0.524 +5 -4.3558528859E+01 3.494E-03 0.541 +6 -4.3558535677E+01 1.057E-03 0.522 +7 -4.3558542510E+01 3.175E-04 0.521 +8 -4.3558543231E+01 1.886E-04 0.520 +9 -4.3558543703E+01 1.131E-04 0.523 +10 -4.3558543945E+01 2.511E-05 0.516 +11 -4.3558543988E+01 1.282E-05 0.514 +12 -4.3558543997E+01 4.329E-06 0.513 +13 -4.3558544000E+01 3.155E-06 0.513 +14 -4.3558544003E+01 6.135E-07 0.508 +Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.3562615555E+01 (Ha/atom) -Total free energy : -1.7425046222E+02 (Ha) -Band structure energy : -1.3329954860E+01 (Ha) -Exchange correlation energy : -4.3991023470E+01 (Ha) +Free energy per atom : -4.3562615696E+01 (Ha/atom) +Total free energy : -1.7425046278E+02 (Ha) +Band structure energy : -1.3329970874E+01 (Ha) +Exchange correlation energy : -4.3991016526E+01 (Ha) Self and correction energy : -2.1344740345E+02 (Ha) --Entropy*kb*T : -8.1020482015E-12 (Ha) -Fermi level : 1.7118427361E-01 (Ha) +-Entropy*kb*T : -5.4801166534E-13 (Ha) +Fermi level : 2.6329697786E-01 (Ha) DFT-D3 correction : -1.6286771082E-02 (Ha) -RMS force : 6.3150378706E-04 (Ha/Bohr) -Maximum force : 1.2627824033E-03 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -2.2808573163E-01 (GPa) -Maximum stress : 5.4717373108E-01 (GPa) -Time for stress calculation : 0.080 (sec) +RMS force : 6.3035195924E-04 (Ha/Bohr) +Maximum force : 1.2606697001E-03 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : -2.2671888915E-01 (GPa) +Maximum stress : 5.4474340495E-01 (GPa) +Time for stress calculation : 0.069 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 11.423 sec +Total walltime : 9.524 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refstatic b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refstatic index b47e3de5..d1f25bf9 100644 --- a/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refstatic +++ b/tests/SnO_bulk_d3/high_accuracy/SnO_bulk_d3.refstatic @@ -7,13 +7,13 @@ Fractional coordinates of O: Fractional coordinates of Sn: 0.7500000000 0.7500000000 0.2312552100 0.2500000000 0.2500000000 0.7687447900 -Total free energy (Ha): -1.742504622211488E+02 +Total free energy (Ha): -1.742504627838708E+02 Atomic forces (Ha/Bohr): - -8.5768912857E-07 5.5115625026E-08 8.7725629820E-07 - 3.4624274635E-07 -2.9645904657E-08 5.5817075545E-07 - -5.9217190621E-10 2.3063362568E-06 -1.2627802971E-03 - 5.1203855413E-07 -2.3318059772E-06 1.2613448701E-03 + 1.3059777164E-07 -4.8954393684E-09 -1.3073450310E-07 + 2.0526325463E-08 4.7755907214E-08 -8.7419135929E-08 + -1.2487538512E-07 -7.2630267064E-07 -1.2604513610E-03 + -2.6248711987E-08 6.8344220279E-07 1.2606695146E-03 Stress (GPa): - 6.8531349705E-02 -1.2279780546E-05 3.9169616353E-06 - -1.2279780546E-05 6.8552114105E-02 -8.3003057966E-06 - 3.9169616353E-06 -8.3003057966E-06 5.4717373108E-01 + 6.7710760160E-02 3.5970484802E-06 -3.1715729289E-07 + 3.5970484802E-06 6.7702502357E-02 4.8893209978E-06 + -3.1715729289E-07 4.8893209978E-06 5.4474340495E-01 diff --git a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt index a69f4ae1..03e7ba0e 100644 --- a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt +++ b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.inpt @@ -12,7 +12,7 @@ PRINT_FORCES: 1 PRINT_ATOMS: 1 MESH_SPACING: 0.30 MAXIT_SCF: 50 -TOL_SCF: 1e-5 +TOL_SCF: 1e-6 CALC_STRESS: 1 MIXING_VARIABLE: density MIXING_PRECOND: kerker diff --git a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout index 45d42dbb..95561b8b 100644 --- a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout +++ b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:38:52 2023 * +* Start time: Tue Sep 5 11:54:43 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -27,11 +27,11 @@ CALC_STRESS: 1 MAXIT_SCF: 50 MINIT_SCF: 2 MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-05 +TOL_SCF: 1.00E-06 POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-07 +TOL_POISSON: 1.00E-08 TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-08 +TOL_PSEUDOCHARGE: 1.00E-09 MIXING_VARIABLE: density MIXING_PRECOND: kerker TOL_PRECOND: 8.64E-05 @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -62,6 +63,7 @@ Lattice vectors (Bohr): 0.000000000000000 7.314363700348813 0.000000000000000 0.000000000000000 0.000000000000000 9.496300973818570 Volume: 5.0805130765E+02 (Bohr^3) +Density: 5.3029683409E-01 (amu/Bohr^3), 5.9424390084E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -85,51 +87,57 @@ Total number of atoms : 4 Total number of electrons : 40 Atom type 1 (valence electrons) : O 6 Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 1 : 7.61 7.61 7.42 (x, y, z dir) +Atomic mass : 15.999 +Pseudocharge radii of atom type 1 : 7.90 7.90 8.01 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Sn 14 Pseudopotential : ../psps/50_Sn_14_2.5_3.0_pbe_n_v1.0.psp8 -Pseudocharge radii of atom type 2 : 7.31 7.31 7.12 (x, y, z dir) +Atomic mass : 118.71 +Pseudocharge radii of atom type 2 : 7.61 7.61 7.42 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 216.67 MB -Estimated memory per processor : 4.51 MB +Estimated total memory usage : 257.85 MB +Estimated memory per processor : 5.37 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -4.3590193962E+01 1.036E-01 0.493 -2 -4.3562480974E+01 3.594E-02 0.128 -3 -4.3559059844E+01 2.309E-02 0.116 -4 -4.3558680047E+01 7.024E-03 0.116 -5 -4.3558667587E+01 4.797E-03 0.115 -6 -4.3558638116E+01 1.415E-03 0.116 -7 -4.3558642072E+01 2.816E-04 0.114 -8 -4.3558642354E+01 1.834E-04 0.114 -9 -4.3558642940E+01 1.233E-04 0.115 -10 -4.3558643355E+01 2.562E-05 0.113 -11 -4.3558643047E+01 5.860E-06 0.114 -Total number of SCF: 11 +1 -4.3590194166E+01 1.036E-01 0.423 +2 -4.3562480895E+01 3.594E-02 0.102 +3 -4.3559059725E+01 2.309E-02 0.102 +4 -4.3558679914E+01 7.023E-03 0.101 +5 -4.3558667715E+01 4.797E-03 0.101 +6 -4.3558638233E+01 1.415E-03 0.101 +7 -4.3558642038E+01 2.814E-04 0.101 +8 -4.3558642489E+01 1.834E-04 0.101 +9 -4.3558642928E+01 1.235E-04 0.102 +10 -4.3558643143E+01 2.568E-05 0.100 +11 -4.3558643163E+01 5.983E-06 0.099 +12 -4.3558643171E+01 4.284E-06 0.099 +13 -4.3558643182E+01 2.421E-06 0.099 +14 -4.3558643137E+01 1.245E-06 0.099 +15 -4.3558643169E+01 5.380E-07 0.098 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.3562714740E+01 (Ha/atom) -Total free energy : -1.7425085896E+02 (Ha) -Band structure energy : -1.3328460740E+01 (Ha) -Exchange correlation energy : -4.3991830017E+01 (Ha) -Self and correction energy : -2.1344004422E+02 (Ha) --Entropy*kb*T : -7.7395631733E-11 (Ha) -Fermi level : 2.6538699709E-01 (Ha) +Free energy per atom : -4.3562714862E+01 (Ha/atom) +Total free energy : -1.7425085945E+02 (Ha) +Band structure energy : -1.3328445216E+01 (Ha) +Exchange correlation energy : -4.3991826361E+01 (Ha) +Self and correction energy : -2.1344004423E+02 (Ha) +-Entropy*kb*T : -6.1675975168E-12 (Ha) +Fermi level : 1.7139474476E-01 (Ha) DFT-D3 correction : -1.6286771082E-02 (Ha) -RMS force : 3.9653302333E-03 (Ha/Bohr) -Maximum force : 6.7992504735E-03 (Ha/Bohr) -Time for force calculation : 0.026 (sec) -Pressure : -4.7310517853E-01 (GPa) -Maximum stress : 9.9209070851E-01 (GPa) -Time for stress calculation : 0.050 (sec) +RMS force : 3.9620928276E-03 (Ha/Bohr) +Maximum force : 6.7984658191E-03 (Ha/Bohr) +Time for force calculation : 0.064 (sec) +Pressure : -4.7170124302E-01 (GPa) +Maximum stress : 9.8979441171E-01 (GPa) +Time for stress calculation : 0.044 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 3.775 sec +Total walltime : 2.371 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refstatic b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refstatic index a08c289e..adc9d1ff 100644 --- a/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refstatic +++ b/tests/SnO_bulk_d3/standard/SnO_bulk_d3.refstatic @@ -7,13 +7,13 @@ Fractional coordinates of O: Fractional coordinates of Sn: 0.7500000000 0.7500000000 0.2312552100 0.2500000000 0.2500000000 0.7687447900 -Total free energy (Ha): -1.742508589590030E+02 +Total free energy (Ha): -1.742508594470055E+02 Atomic forces (Ha/Bohr): - 4.8070393028E-03 -4.8064325372E-03 4.8095186075E-07 - -4.8075014400E-03 4.8080907624E-03 3.5483952657E-07 - -2.0227181934E-05 -1.8490993044E-05 -1.1322545703E-03 - 2.0689319142E-05 1.6832767868E-05 1.1314187789E-03 + 4.8072256430E-03 -4.8072569216E-03 1.0642483938E-08 + -4.8072055525E-03 4.8071976389E-03 1.6854153217E-08 + -1.8353168837E-05 -1.8436058493E-05 -1.1254607167E-03 + 1.8333078276E-05 1.8495341201E-05 1.1254332200E-03 Stress (GPa): - 2.1362248921E-01 1.1895556418E-03 3.1640741039E-03 - 1.1895556418E-03 2.1360233788E-01 3.1646597065E-03 - 3.1640741039E-03 3.1646597065E-03 9.9209070851E-01 + 2.1265388571E-01 1.1899179308E-03 3.1639154689E-03 + 1.1899179308E-03 2.1265543165E-01 3.1637676755E-03 + 3.1639154689E-03 3.1637676755E-03 9.8979441171E-01 diff --git a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout index fc7081a9..4d78f20b 100644 --- a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout +++ b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:19:01 2023 * +* Start time: Tue Sep 5 13:53:21 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.508562950000000 0.000000000000000 0.000000000000000 0.000000000000000 8.983776419999998 Volume: 3.7233547249E+02 (Bohr^3) +Density: 5.7238919132E-01 (amu/Bohr^3), 6.4141206204E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,57 +81,59 @@ Total number of atoms : 4 Total number of electrons : 60 Atom type 1 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 1 : 6.47 6.39 6.49 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Ni 18 Pseudopotential : ../psps/28_Ni_18_1.7_2.2_pbe_n_v1.0.psp8 +Atomic mass : 58.6934 Pseudocharge radii of atom type 2 : 6.57 6.49 6.49 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 811.26 MB -Estimated memory per processor : 8.45 MB +Estimated total memory usage : 959.83 MB +Estimated memory per processor : 10.00 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0740115922E+02 8.605E-02 2.610 -2 -1.0726943188E+02 1.937E-01 0.786 -3 -1.0742204648E+02 1.285E-01 0.816 -4 -1.0744592127E+02 1.004E-01 0.780 -5 -1.0747554685E+02 4.969E-02 0.809 -6 -1.0748119996E+02 3.656E-02 0.796 -7 -1.0748659195E+02 8.421E-03 0.780 -8 -1.0748592246E+02 1.633E-02 0.755 -9 -1.0748658093E+02 8.915E-03 0.762 -10 -1.0748672318E+02 6.658E-03 0.761 -11 -1.0748680944E+02 4.258E-03 0.759 -12 -1.0748688087E+02 1.069E-03 0.746 -13 -1.0748688596E+02 2.255E-04 0.755 -14 -1.0748688620E+02 6.267E-05 0.690 -15 -1.0748688618E+02 1.237E-05 0.728 -16 -1.0748688619E+02 7.437E-06 0.691 -17 -1.0748688620E+02 4.833E-06 0.661 -18 -1.0748688620E+02 3.899E-07 0.675 +1 -1.0740115922E+02 8.026E-02 2.156 +2 -1.0726943188E+02 1.816E-01 0.666 +3 -1.0742204648E+02 1.200E-01 0.773 +4 -1.0744592127E+02 9.346E-02 0.665 +5 -1.0747554685E+02 4.630E-02 0.660 +6 -1.0748119996E+02 3.406E-02 0.645 +7 -1.0748659195E+02 7.872E-03 0.641 +8 -1.0748592246E+02 1.522E-02 0.670 +9 -1.0748658093E+02 8.311E-03 0.651 +10 -1.0748672318E+02 6.205E-03 0.678 +11 -1.0748680944E+02 3.970E-03 0.633 +12 -1.0748688087E+02 1.001E-03 0.660 +13 -1.0748688596E+02 2.123E-04 0.594 +14 -1.0748688620E+02 5.854E-05 0.603 +15 -1.0748688618E+02 1.155E-05 0.564 +16 -1.0748688619E+02 6.932E-06 0.554 +17 -1.0748688620E+02 4.510E-06 0.562 +18 -1.0748688620E+02 3.748E-07 0.569 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.0748688620E+02 (Ha/atom) Total free energy : -4.2994754481E+02 (Ha) -Band structure energy : -4.5835653937E+01 (Ha) +Band structure energy : -4.5835653936E+01 (Ha) Exchange correlation energy : -5.4723458113E+01 (Ha) Self and correction energy : -5.9044556401E+02 (Ha) --Entropy*kb*T : -9.3956139670E-04 (Ha) +-Entropy*kb*T : -9.3956139627E-04 (Ha) Fermi level : 3.8658924217E-01 (Ha) -RMS force : 8.0939698407E-02 (Ha/Bohr) -Maximum force : 1.1389774492E-01 (Ha/Bohr) -Time for force calculation : 0.069 (sec) -Pressure : 4.7862716289E+00 (GPa) -Maximum stress : 4.9991751913E+01 (GPa) -Time for stress calculation : 0.170 (sec) +RMS force : 8.0939698431E-02 (Ha/Bohr) +Maximum force : 1.1389774558E-01 (Ha/Bohr) +Time for force calculation : 0.061 (sec) +Pressure : 4.7862716136E+00 (GPa) +Maximum stress : 4.9991751899E+01 (GPa) +Time for stress calculation : 0.111 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.299 sec +Total walltime : 14.197 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic index 37a42ce1..f9a75ef6 100644 --- a/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic +++ b/tests/TiNi_monoclinic/high_accuracy/TiNi_monoclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -4.299475448114655E+02 +Total free energy (Ha): -4.299475448116061E+02 Atomic forces (Ha/Bohr): - 4.7460258883E-02 1.2732808994E-07 7.0682027273E-03 - -4.7460424732E-02 8.1318875809E-07 -7.0642596311E-03 - -3.6371829413E-02 -3.5771555305E-06 -1.0793417582E-01 - 3.6371995263E-02 2.6366386825E-06 1.0793023272E-01 + 4.7460259033E-02 1.2732954422E-07 7.0682029550E-03 + -4.7460424759E-02 8.1322151464E-07 -7.0642585494E-03 + -3.6371829130E-02 -3.5772636793E-06 -1.0793417661E-01 + 3.6371994856E-02 2.6367126205E-06 1.0793023221E-01 Stress (GPa): - 3.1737760322E+01 2.7211434368E-04 -8.5516002391E+00 - 2.7211434368E-04 3.8951767040E+00 -1.0444590628E-05 - -8.5516002391E+00 -1.0444590628E-05 -4.9991751913E+01 + 3.1737760345E+01 2.7212273882E-04 -8.5516002493E+00 + 2.7212273882E-04 3.8951767127E+00 -1.0448805904E-05 + -8.5516002493E+00 -1.0448805904E-05 -4.9991751899E+01 diff --git a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout index a9b3cc45..b203df98 100644 --- a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout +++ b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:23:18 2023 * +* Start time: Tue Sep 5 11:58:17 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -40,6 +40,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -56,6 +57,7 @@ Lattice vectors (Bohr): 0.000000000000000 5.508562950000000 0.000000000000000 0.000000000000000 0.000000000000000 8.983776419999998 Volume: 3.7233547249E+02 (Bohr^3) +Density: 5.7238919132E-01 (amu/Bohr^3), 6.4141206204E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -79,36 +81,38 @@ Total number of atoms : 4 Total number of electrons : 60 Atom type 1 (valence electrons) : Ti 12 Pseudopotential : ../psps/22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8 +Atomic mass : 47.867 Pseudocharge radii of atom type 1 : 7.07 7.08 6.99 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : Ni 18 Pseudopotential : ../psps/28_Ni_18_1.7_2.2_pbe_n_v1.0.psp8 +Atomic mass : 58.6934 Pseudocharge radii of atom type 2 : 7.07 7.08 6.99 (x, y, z dir) Number of atoms of type 2 : 2 -Estimated total memory usage : 102.72 MB -Estimated memory per processor : 2.14 MB +Estimated total memory usage : 121.79 MB +Estimated memory per processor : 2.54 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0740892184E+02 1.269E-01 0.562 -2 -1.0608513011E+02 4.460E-01 0.165 -3 -1.0741461866E+02 1.390E-01 0.167 -4 -1.0744702226E+02 9.507E-02 0.188 -5 -1.0747520603E+02 5.330E-02 0.161 -6 -1.0748394587E+02 2.535E-02 0.156 -7 -1.0748530229E+02 1.847E-02 0.158 -8 -1.0748361929E+02 3.001E-02 0.161 -9 -1.0748461080E+02 2.430E-02 0.156 -10 -1.0748682072E+02 1.324E-03 0.164 -11 -1.0748676015E+02 4.371E-03 0.149 -12 -1.0748682548E+02 8.289E-04 0.150 -13 -1.0748682833E+02 2.636E-04 0.146 -14 -1.0748682859E+02 5.816E-05 0.145 -15 -1.0748682860E+02 3.146E-05 0.141 -16 -1.0748682859E+02 8.662E-06 0.139 -17 -1.0748682858E+02 5.811E-06 0.136 -18 -1.0748682858E+02 8.196E-07 0.136 +1 -1.0740892184E+02 1.183E-01 0.490 +2 -1.0608513011E+02 4.237E-01 0.145 +3 -1.0741461866E+02 1.301E-01 0.145 +4 -1.0744702226E+02 8.853E-02 0.143 +5 -1.0747520603E+02 4.965E-02 0.140 +6 -1.0748394587E+02 2.362E-02 0.136 +7 -1.0748530229E+02 1.721E-02 0.137 +8 -1.0748361929E+02 2.797E-02 0.139 +9 -1.0748461080E+02 2.265E-02 0.142 +10 -1.0748682072E+02 1.249E-03 0.136 +11 -1.0748676015E+02 4.074E-03 0.188 +12 -1.0748682548E+02 7.732E-04 0.135 +13 -1.0748682833E+02 2.465E-04 0.131 +14 -1.0748682859E+02 5.432E-05 0.129 +15 -1.0748682860E+02 2.934E-05 0.124 +16 -1.0748682859E+02 8.086E-06 0.124 +17 -1.0748682858E+02 5.416E-06 0.116 +18 -1.0748682858E+02 7.659E-07 0.116 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -118,18 +122,18 @@ Total free energy : -4.2994731434E+02 (Ha) Band structure energy : -4.5835196662E+01 (Ha) Exchange correlation energy : -5.4723530220E+01 (Ha) Self and correction energy : -5.9044491546E+02 (Ha) --Entropy*kb*T : -9.4083158908E-04 (Ha) +-Entropy*kb*T : -9.4083158904E-04 (Ha) Fermi level : 3.8660364955E-01 (Ha) -RMS force : 8.0932492889E-02 (Ha/Bohr) -Maximum force : 1.1390397738E-01 (Ha/Bohr) -Time for force calculation : 0.041 (sec) -Pressure : 4.8685797578E+00 (GPa) -Maximum stress : 5.0091905771E+01 (GPa) -Time for stress calculation : 0.093 (sec) +RMS force : 8.0932492884E-02 (Ha/Bohr) +Maximum force : 1.1390397735E-01 (Ha/Bohr) +Time for force calculation : 0.036 (sec) +Pressure : 4.8685797580E+00 (GPa) +Maximum stress : 5.0091905772E+01 (GPa) +Time for stress calculation : 0.071 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 4.078 sec +Total walltime : 3.128 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic index 4220a4f4..d03f0789 100644 --- a/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic +++ b/tests/TiNi_monoclinic/standard/TiNi_monoclinic.refstatic @@ -1,10 +1,10 @@ -Total free energy (Ha): -4.299473143385824E+02 +Total free energy (Ha): -4.299473143386102E+02 Atomic forces (Ha/Bohr): - 4.7447786580E-02 2.7922740452E-07 7.0273776610E-03 - -4.7446051727E-02 1.5964715397E-07 -7.0368094186E-03 - -3.6346876325E-02 -1.6044184064E-06 -1.0794031004E-01 - 3.6345141472E-02 1.1655438479E-06 1.0794974179E-01 + 4.7447786546E-02 2.7922759641E-07 7.0273776632E-03 + -4.7446051725E-02 1.5964871621E-07 -7.0368093081E-03 + -3.6346876313E-02 -1.6044189858E-06 -1.0794031011E-01 + 3.6345141492E-02 1.1655426732E-06 1.0794974175E-01 Stress (GPa): - 3.1666137433E+01 4.9562569109E-05 -8.5343378710E+00 - 4.9562569109E-05 3.8200290642E+00 -1.4210997774E-05 - -8.5343378710E+00 -1.4210997774E-05 -5.0091905771E+01 + 3.1666137432E+01 4.9562653088E-05 -8.5343378723E+00 + 4.9562653088E-05 3.8200290657E+00 -1.4210694823E-05 + -8.5343378723E+00 -1.4210694823E-05 -5.0091905772E+01 diff --git a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd index c9e0af13..00788211 100644 --- a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd +++ b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 2.84 +:MDTM: 1.70 :TEL: 800 :TIO: 800 :TEN: -3.0562347700E+01 @@ -34,7 +35,7 @@ :KENIG: 3.8001738761E-03 :FEN: -3.0565514512E+01 :UEN: -3.0565107262E+01 -:TSEN: -4.0724956637E-04 +:TSEN: -4.0724956638E-04 :R: 4.3973400000E+00 4.3973400000E+00 4.3973400000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -50,37 +51,50 @@ 1.8824120099E-04 -4.1179869442E-04 -6.4155106867E-04 -1.8287997442E-04 -1.7021508187E-04 -2.9757003248E-04 :F: - -6.9657025923E-07 2.2387776680E-07 3.1147636818E-07 - -2.8826826970E-07 -3.0339368275E-07 3.4699374799E-07 - 3.4592187117E-02 -3.4591397645E-02 -1.3188390285E-07 - -3.4591585371E-02 3.4591698350E-02 -4.5370014485E-08 - -3.4590652806E-02 -3.4591007531E-02 -2.1475863762E-07 - 3.4591035898E-02 3.4590786341E-02 -2.6645756123E-07 + -6.9657039477E-07 2.2387535131E-07 3.1147709192E-07 + -2.8826672888E-07 -3.0339089724E-07 3.4699368787E-07 + 3.4592187118E-02 -3.4591397646E-02 -1.3188342153E-07 + -3.4591585373E-02 3.4591698352E-02 -4.5370219831E-08 + -3.4590652805E-02 -3.4591007533E-02 -2.1475945958E-07 + 3.4591035897E-02 3.4590786342E-02 -2.6645767885E-07 :STRIO: -1.5243680685E-01 4.1522476072E-02 1.8773280325E-02 4.1522476072E-02 -6.2137970383E-01 -5.0338503412E-01 1.8773280325E-02 -5.0338503412E-01 -8.6980192482E-01 :STRESS: - 2.4029808058E+01 -2.1521649357E-05 -3.4109253741E-05 - -2.1521649357E-05 2.4029743920E+01 -2.6923557269E-05 - -3.4109253741E-05 -2.6923557269E-05 3.7267575205E+01 + 2.4029808058E+01 -2.1521595472E-05 -3.4109274086E-05 + -2.1521595472E-05 2.4029743919E+01 -2.6923562360E-05 + -3.4109274086E-05 -2.6923562360E-05 3.7267575205E+01 :PRESIO: 5.4787281183E-01 :PRES: -2.8442375728E+01 :PRESIG: 6.5744737420E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -3.0562347700E+01 0.0000000000E+00 +:KENST: 3.1668115635E-03 0.0000000000E+00 +:FENST: -3.0565514512E+01 0.0000000000E+00 +:UENST: -3.0565107262E+01 0.0000000000E+00 +:TSENST: -4.0724956638E-04 0.0000000000E+00 +:AVGV: + 2.6854311145E-04 + 3.9357971306E-04 +:MAXV: + 3.2614435931E-04 + 7.8523925538E-04 :MIND: - 7.6164162982E+00 - 4.8610942826E+00 - 3.7882307251E+00 +Ti - Ti: 7.6164162982E+00 +O - O: 4.8610942826E+00 +Ti - O: 3.7882307251E+00 :MDSTEP: 2 -:MDTM: 1.17 +:MDTM: 1.07 :TEL: 800 -:TIO: 809.197651825153 +:TIO: 809.197651805563 :TEN: -3.0562344551E+01 -:KEN: 3.2032206012E-03 -:KENIG: 3.8438647214E-03 +:KEN: 3.2032206011E-03 +:KENIG: 3.8438647213E-03 :FEN: -3.0565547771E+01 :UEN: -3.0565145908E+01 -:TSEN: -4.0186290014E-04 +:TSEN: -4.0186290030E-04 :R: 4.3974418681E+00 4.4045765218E+00 4.4009552096E+00 6.1339284279E-04 8.7921184777E+00 4.5210755996E-03 @@ -89,169 +103,221 @@ 2.6829880550E+00 2.6681041673E+00 8.7787664364E+00 6.1118249333E+00 6.1121390811E+00 8.7872988249E+00 :V: - 4.2233686952E-06 2.9187045078E-04 1.4653912328E-04 - 2.4810104087E-05 -1.0300941224E-04 1.8310575068E-04 - 1.3493133520E-04 4.0070260050E-05 9.1072397598E-05 - -2.2662031654E-04 -2.2340056682E-05 -1.3510893139E-04 - 1.5847366272E-04 -4.4156646569E-04 -6.4312133900E-04 - -1.5364701632E-04 -1.4119813471E-04 -2.9907355973E-04 + 4.2233686933E-06 2.9187045078E-04 1.4653912327E-04 + 2.4810104091E-05 -1.0300941223E-04 1.8310575068E-04 + 1.3493133519E-04 4.0070260038E-05 9.1072397595E-05 + -2.2662031654E-04 -2.2340056679E-05 -1.3510893139E-04 + 1.5847366271E-04 -4.4156646569E-04 -6.4312133899E-04 + -1.5364701632E-04 -1.4119813472E-04 -2.9907355973E-04 :F: - 8.2022309110E-04 9.2843116439E-04 5.5783245426E-03 - 5.7220398453E-04 1.8129572664E-03 5.9081286069E-03 - 3.4252946228E-02 -3.5020182441E-02 -2.0839127294E-03 - -3.4387888287E-02 3.4044187215E-02 -2.1747759192E-03 - -3.5409754071E-02 -3.5409947265E-02 -3.6923835539E-03 - 3.4152269054E-02 3.3644554060E-02 -3.5353809470E-03 + 8.2022307761E-04 9.2843115494E-04 5.5783244873E-03 + 5.7220401685E-04 1.8129573029E-03 5.9081286409E-03 + 3.4252946203E-02 -3.5020182466E-02 -2.0839127359E-03 + -3.4387888276E-02 3.4044187220E-02 -2.1747759251E-03 + -3.5409754091E-02 -3.5409947252E-02 -3.6923835370E-03 + 3.4152269070E-02 3.3644554041E-02 -3.5353809302E-03 :STRIO: - -1.5159736670E-01 5.2690571369E-02 -3.0070742408E-03 - 5.2690571369E-02 -6.3529747442E-01 -5.1012960557E-01 - -3.0070742408E-03 -5.1012960557E-01 -8.7562038200E-01 + -1.5159736669E-01 5.2690571370E-02 -3.0070742461E-03 + 5.2690571370E-02 -6.3529747441E-01 -5.1012960556E-01 + -3.0070742461E-03 -5.1012960556E-01 -8.7562038198E-01 :STRESS: - 2.4040257076E+01 1.8474838246E-02 -9.5419043615E-02 - 1.8474838246E-02 2.4007862120E+01 -2.1529109562E-02 - -9.5419043615E-02 -2.1529109562E-02 3.7246528086E+01 -:PRESIO: 5.5417174104E-01 -:PRES: -2.8431549094E+01 -:PRESIG: 6.6500608925E-01 + 2.4040257075E+01 1.8474838091E-02 -9.5419043381E-02 + 1.8474838091E-02 2.4007862119E+01 -2.1529109562E-02 + -9.5419043381E-02 -2.1529109562E-02 3.7246528085E+01 +:PRESIO: 5.5417174103E-01 +:PRES: -2.8431549093E+01 +:PRESIG: 6.6500608923E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0459882590E+02 4.5988259028E+00 +:TENST: -3.0562346125E+01 1.5814899399E-06 +:KENST: 3.1850160823E-03 1.8204518809E-05 +:FENST: -3.0565531141E+01 1.6627879881E-05 +:UENST: -3.0565126585E+01 1.9319262104E-05 +:TSENST: -4.0455623334E-04 2.6933330373E-06 +:AVGV: + 2.6908539232E-04 + 3.9829059797E-04 +:MAXV: + 3.2661890871E-04 + 7.9605270055E-04 :MIND: - 7.6099446877E+00 - 4.8598736226E+00 - 3.7820394461E+00 +Ti - Ti: 7.6099446877E+00 +O - O: 4.8598736226E+00 +Ti - O: 3.7820394461E+00 :MDSTEP: 3 -:MDTM: 1.06 +:MDTM: 0.97 :TEL: 800 -:TIO: 832.992055066869 +:TIO: 832.992055025277 :TEN: -3.0562339417E+01 -:KEN: 3.2974110903E-03 -:KENIG: 3.9568933084E-03 +:KEN: 3.2974110902E-03 +:KENIG: 3.9568933082E-03 :FEN: -3.0565636828E+01 :UEN: -3.0565250046E+01 :TSEN: -3.8678261118E-04 :R: 4.3975495198E+00 4.4118195903E+00 4.4046097543E+00 - 1.2308205307E-03 8.7895697393E+00 9.0838118385E-03 + 1.2308205309E-03 8.7895697393E+00 9.0838118387E-03 1.7253502616E+00 7.0780115059E+00 4.4018580696E+00 7.0647810803E+00 1.7175480833E+00 4.3906372935E+00 2.6865454570E+00 2.6567776775E+00 8.7627749767E+00 6.1083739912E+00 6.1089915758E+00 8.7798430660E+00 :V: - 4.5746161394E-06 2.9226498637E-04 1.4890912915E-04 - 2.5053694466E-05 -1.0223858326E-04 1.8560823969E-04 - 1.6388128949E-04 1.0134276778E-05 8.8414535823E-05 - -2.5575062629E-04 6.3465536616E-06 -1.3787477431E-04 - 1.2803903455E-04 -4.7199509360E-04 -6.4779965750E-04 - -1.2481166830E-04 -1.1300667125E-04 -3.0354906524E-04 + 4.5746161349E-06 2.9226498637E-04 1.4890912913E-04 + 2.5053694476E-05 -1.0223858324E-04 1.8560823970E-04 + 1.6388128946E-04 1.0134276756E-05 8.8414535818E-05 + -2.5575062628E-04 6.3465536676E-06 -1.3787477432E-04 + 1.2803903453E-04 -4.7199509359E-04 -6.4779965749E-04 + -1.2481166829E-04 -1.1300667126E-04 -3.0354906522E-04 :F: - 1.6509509300E-03 1.8472932359E-03 1.1095667083E-02 - 1.1415571446E-03 3.6101499639E-03 1.1697937830E-02 - 3.3824855846E-02 -3.5376334398E-02 -4.1662314351E-03 - -3.4114032034E-02 3.3414343538E-02 -4.3292933149E-03 - -3.6159360424E-02 -3.6145057204E-02 -7.3090031129E-03 - 3.3656028538E-02 3.2649604865E-02 -6.9890770506E-03 + 1.6509509257E-03 1.8472932292E-03 1.1095667086E-02 + 1.1415571518E-03 3.6101499677E-03 1.1697937828E-02 + 3.3824855842E-02 -3.5376334398E-02 -4.1662314341E-03 + -3.4114032032E-02 3.3414343540E-02 -4.3292933145E-03 + -3.6159360426E-02 -3.6145057201E-02 -7.3090031144E-03 + 3.3656028539E-02 3.2649604863E-02 -6.9890770517E-03 :STRIO: - -1.5916396126E-01 6.3014323819E-02 -2.6041197728E-02 - 6.3014323819E-02 -6.5912131991E-01 -5.2161784571E-01 - -2.6041197728E-02 -5.2161784571E-01 -8.9311609173E-01 + -1.5916396124E-01 6.3014323820E-02 -2.6041197739E-02 + 6.3014323820E-02 -6.5912131989E-01 -5.2161784568E-01 + -2.6041197739E-02 -5.2161784568E-01 -8.9311609170E-01 :STRESS: - 2.4048276185E+01 4.9065862803E-02 -1.8938247282E-01 - 4.9065862803E-02 2.3981525364E+01 -4.6398363879E-02 - -1.8938247282E-01 -4.6398363879E-02 3.7196534826E+01 -:PRESIO: 5.7046712430E-01 + 2.4048276185E+01 4.9065862799E-02 -1.8938247277E-01 + 4.9065862799E-02 2.3981525365E+01 -4.6398363828E-02 + -1.8938247277E-01 -4.6398363828E-02 3.7196534826E+01 +:PRESIO: 5.7046712427E-01 :PRES: -2.8408778792E+01 -:PRESIG: 6.8456054916E-01 +:PRESIG: 6.8456054913E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.1406323561E+02 1.3901423261E+01 +:TENST: -3.0562343889E+01 3.4219503628E-06 +:KENST: 3.2224810849E-03 5.5028984914E-05 +:FENST: -3.0565566370E+01 5.1637303298E-05 +:UENST: -3.0565167739E+01 6.0299636241E-05 +:TSENST: -3.9863169262E-04 8.6623549925E-06 +:AVGV: + 2.7071239605E-04 + 4.0897394315E-04 +:MAXV: + 3.2804523790E-04 + 8.1167589528E-04 :MIND: - 7.6034835953E+00 - 4.8607594712E+00 - 3.7748159926E+00 +Ti - Ti: 7.6034835953E+00 +O - O: 4.8607594712E+00 +Ti - O: 3.7748159926E+00 :MDSTEP: 4 -:MDTM: 0.78 +:MDTM: 0.71 :TEL: 800 -:TIO: 871.316136385891 +:TIO: 871.316136342702 :TEN: -3.0562335405E+01 -:KEN: 3.4491175202E-03 -:KENIG: 4.1389410242E-03 +:KEN: 3.4491175200E-03 +:KENIG: 4.1389410240E-03 :FEN: -3.0565784523E+01 :UEN: -3.0565421287E+01 -:TSEN: -3.6323577612E-04 +:TSEN: -3.6323577613E-04 :R: 4.3976688131E+00 4.4190756849E+00 4.4083425391E+00 - 1.8562978064E-03 8.7870464576E+00 1.3729035037E-02 + 1.8562978069E-03 8.7870464576E+00 1.3729035038E-02 1.7297720997E+00 7.0778897281E+00 4.4040072303E+00 7.0580773892E+00 1.7180579697E+00 4.3871716677E+00 2.6893400264E+00 2.6446886568E+00 8.7466293234E+00 6.1056330704E+00 6.1065328599E+00 8.7722398626E+00 :V: - 5.1643596624E-06 2.9291575822E-04 1.5283131926E-04 - 2.5455835824E-05 -1.0096145213E-04 1.8972243465E-04 - 1.9242577966E-04 -2.0071777386E-05 8.3993974530E-05 - -2.8461922678E-04 3.4463487865E-05 -1.4245744589E-04 - 9.6999160860E-05 -5.0300653349E-04 -6.5549061530E-04 - -9.6415205174E-05 -8.5674010927E-05 -3.1089812893E-04 + 5.1643596574E-06 2.9291575822E-04 1.5283131924E-04 + 2.5455835835E-05 -1.0096145212E-04 1.8972243466E-04 + 1.9242577963E-04 -2.0071777408E-05 8.3993974525E-05 + -2.8461922677E-04 3.4463487872E-05 -1.4245744590E-04 + 9.6999160842E-05 -5.0300653347E-04 -6.5549061529E-04 + -9.6415205160E-05 -8.5674010945E-05 -3.1089812892E-04 :F: - 2.4981436679E-03 2.7311614146E-03 1.6498595781E-02 - 1.6876770449E-03 5.3750065285E-03 1.7247160186E-02 - 3.3299469578E-02 -3.5655272658E-02 -6.2290214861E-03 - -3.3772461035E-02 3.2704554719E-02 -6.4471730602E-03 + 2.4981436687E-03 2.7311614147E-03 1.6498595782E-02 + 1.6876770443E-03 5.3750065286E-03 1.7247160184E-02 + 3.3299469578E-02 -3.5655272658E-02 -6.2290214853E-03 + -3.3772461035E-02 3.2704554718E-02 -6.4471730592E-03 -3.6833030406E-02 -3.6780469596E-02 -1.0776811393E-02 - 3.3120201150E-02 3.1625019592E-02 -1.0292750029E-02 + 3.3120201149E-02 3.1625019593E-02 -1.0292750029E-02 :STRIO: - -1.7503402104E-01 7.2362347408E-02 -5.0346465455E-02 - 7.2362347408E-02 -6.9269575586E-01 -5.3784952693E-01 - -5.0346465455E-02 -5.3784952693E-01 -9.2240930423E-01 + -1.7503402102E-01 7.2362347410E-02 -5.0346465467E-02 + 7.2362347410E-02 -6.9269575583E-01 -5.3784952690E-01 + -5.0346465467E-02 -5.3784952690E-01 -9.2240930420E-01 :STRESS: - 2.4053088786E+01 9.2779980060E-02 -2.8206649644E-01 - 9.2779980060E-02 2.3949995185E+01 -7.4603784413E-02 - -2.8206649644E-01 -7.4603784413E-02 3.7117621342E+01 -:PRESIO: 5.9671302704E-01 + 2.4053088786E+01 9.2779980096E-02 -2.8206649643E-01 + 9.2779980096E-02 2.3949995185E+01 -7.4603784418E-02 + -2.8206649643E-01 -7.4603784418E-02 3.7117621342E+01 +:PRESIO: 5.9671302701E-01 :PRES: -2.8373568438E+01 -:PRESIG: 7.1605563245E-01 +:PRESIG: 7.1605563242E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.2837646079E+02 2.7559797204E+01 +:TENST: -3.0562341768E+01 4.7204470332E-06 +:KENST: 3.2791401937E-03 1.0909585559E-04 +:FENST: -3.0565620908E+01 1.0451330713E-04 +:UENST: -3.0565231126E+01 1.2157664463E-04 +:TSENST: -3.8978271350E-04 1.7064307489E-05 +:AVGV: + 2.7342272366E-04 + 4.2489212254E-04 +:MAXV: + 3.3042960546E-04 + 8.3192088365E-04 :MIND: - 7.5970365401E+00 - 4.8637515714E+00 - 3.7665612679E+00 +Ti - Ti: 7.5970365401E+00 +O - O: 4.8637515714E+00 +Ti - O: 3.7665612679E+00 :MDSTEP: 5 -:MDTM: 0.80 +:MDTM: 0.71 :TEL: 800 -:TIO: 924.066804455284 +:TIO: 924.06680441268 :TEN: -3.0562335097E+01 -:KEN: 3.6579318022E-03 -:KENIG: 4.3895181626E-03 +:KEN: 3.6579318020E-03 +:KENIG: 4.3895181624E-03 :FEN: -3.0565993028E+01 :UEN: -3.0565659787E+01 -:TSEN: -3.3324142937E-04 +:TSEN: -3.3324142936E-04 :R: 4.3978057219E+00 4.4263510380E+00 4.4121916623E+00 - 2.4936755855E-03 8.7845610772E+00 1.8495875040E-02 + 2.4936755863E-03 8.7845610772E+00 1.8495875040E-02 1.7348964368E+00 7.0770157521E+00 4.4060249811E+00 7.0506612206E+00 1.7192578048E+00 4.3835700297E+00 2.6913575513E+00 2.6318237004E+00 8.7302563181E+00 6.1035908668E+00 6.1047413183E+00 8.7644195192E+00 :V: - 5.9981323179E-06 2.9381229228E-04 1.5826786306E-04 - 2.6008287628E-05 -9.9190681507E-05 1.9536635313E-04 - 2.2047973753E-04 -5.0482506252E-05 7.7830600519E-05 - -3.1317262235E-04 6.1940533921E-05 -1.4882243465E-04 - 6.5422488128E-05 -5.3451024766E-04 -6.6604037094E-04 - -6.8486400662E-05 -5.9216655291E-05 -3.2097053419E-04 + 5.9981323131E-06 2.9381229228E-04 1.5826786304E-04 + 2.6008287640E-05 -9.9190681495E-05 1.9536635314E-04 + 2.2047973751E-04 -5.0482506273E-05 7.7830600516E-05 + -3.1317262234E-04 6.1940533927E-05 -1.4882243465E-04 + 6.5422488110E-05 -5.3451024764E-04 -6.6604037093E-04 + -6.8486400649E-05 -5.9216655308E-05 -3.2097053417E-04 :F: - 3.3677988750E-03 3.5763341114E-03 2.1749784454E-02 - 2.1990545716E-03 7.0831122120E-03 2.2460188492E-02 - 3.2671335523E-02 -3.5857640991E-02 -8.2645750113E-03 - -3.3372806035E-02 3.1909602693E-02 -8.5205343325E-03 + 3.3677988753E-03 3.5763341117E-03 2.1749784455E-02 + 2.1990545714E-03 7.0831122120E-03 2.2460188492E-02 + 3.2671335524E-02 -3.5857640990E-02 -8.2645750109E-03 + -3.3372806036E-02 3.1909602692E-02 -8.5205343322E-03 -3.7421680173E-02 -3.7302673922E-02 -1.4031662198E-02 3.2556297238E-02 3.0591265896E-02 -1.3393201405E-02 :STRIO: - -1.9904055667E-01 8.0589352869E-02 -7.5959460078E-02 - 8.0589352869E-02 -7.3578615068E-01 -5.5882392799E-01 - -7.5959460078E-02 -5.5882392799E-01 -9.6368983694E-01 + -1.9904055664E-01 8.0589352871E-02 -7.5959460090E-02 + 8.0589352871E-02 -7.3578615065E-01 -5.5882392796E-01 + -7.5959460090E-02 -5.5882392796E-01 -9.6368983691E-01 :STRESS: - 2.4053112119E+01 1.5032971378E-01 -3.7349679252E-01 - 1.5032971378E-01 2.3911920672E+01 -1.0612910300E-01 - -3.7349679252E-01 -1.0612910300E-01 3.7009188149E+01 -:PRESIO: 6.3283884810E-01 + 2.4053112119E+01 1.5032971381E-01 -3.7349679256E-01 + 1.5032971381E-01 2.3911920672E+01 -1.0612910298E-01 + -3.7349679256E-01 -1.0612910298E-01 3.7009188149E+01 +:PRESIO: 6.3283884807E-01 :PRES: -2.8324740313E+01 -:PRESIG: 7.5940661772E-01 +:PRESIG: 7.5940661768E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.4751452952E+02 4.5526878165E+01 +:TENST: -3.0562340434E+01 5.0237911953E-06 +:KENST: 3.3548985153E-03 1.8021880528E-04 +:FENST: -3.0565695332E+01 1.7576770029E-04 +:UENST: -3.0565316858E+01 2.0303858340E-04 +:TSENST: -3.7847445667E-04 2.7284778943E-05 +:AVGV: + 2.7721233791E-04 + 4.4535507268E-04 +:MAXV: + 3.3378190059E-04 + 8.5649931844E-04 :MIND: - 7.5906077096E+00 - 4.8688458699E+00 - 3.7572792437E+00 +Ti - Ti: 7.5906077096E+00 +O - O: 4.8688458699E+00 +Ti - O: 3.7572792437E+00 diff --git a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout index ddf4764e..4647bc68 100644 --- a/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout +++ b/tests/TiO2_orthogonal_quick_md/high_accuracy/TiO2_orthogonal_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 14:56:34 2023 * +* Start time: Tue Sep 5 13:41:49 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.794680000000000 0.000000000000000 0.000000000000000 0.000000000000000 8.794680000000000 Volume: 6.8023680463E+02 (Bohr^3) +Density: 2.3481763838E-01 (amu/Bohr^3), 2.6313366485E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -101,37 +103,37 @@ Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 146.88 MB -Estimated memory per processor : 1.53 MB +Estimated total memory usage : 173.58 MB +Estimated memory per processor : 1.81 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0635674768E+01 1.617E-01 0.523 -2 -3.0566283559E+01 5.938E-02 0.062 -3 -3.0569512022E+01 1.498E-01 0.062 -4 -3.0568753588E+01 4.373E-02 0.063 -5 -3.0570300075E+01 4.847E-02 0.064 -6 -3.0566810703E+01 3.009E-02 0.062 -7 -3.0566811830E+01 3.077E-02 0.060 -8 -3.0566375795E+01 2.626E-02 0.059 -9 -3.0566199420E+01 2.353E-02 0.061 -10 -3.0565711924E+01 1.387E-02 0.059 -11 -3.0565613555E+01 1.046E-02 0.063 -12 -3.0565512941E+01 2.632E-03 0.062 -13 -3.0565514016E+01 1.352E-03 0.059 -14 -3.0565514951E+01 1.199E-03 0.059 -15 -3.0565514212E+01 3.111E-04 0.058 -16 -3.0565514597E+01 5.168E-04 0.059 -17 -3.0565514474E+01 1.286E-04 0.057 -18 -3.0565514487E+01 1.180E-04 0.057 -19 -3.0565514505E+01 5.252E-05 0.056 -20 -3.0565514511E+01 1.367E-05 0.081 -21 -3.0565514518E+01 1.043E-05 0.055 -22 -3.0565514515E+01 4.412E-06 0.055 -23 -3.0565514509E+01 3.214E-06 0.055 -24 -3.0565514509E+01 1.896E-06 0.055 -25 -3.0565514512E+01 6.306E-07 0.053 +1 -3.0635674768E+01 1.617E-01 0.234 +2 -3.0566283559E+01 5.938E-02 0.057 +3 -3.0569512022E+01 1.498E-01 0.058 +4 -3.0568753588E+01 4.373E-02 0.085 +5 -3.0570300075E+01 4.847E-02 0.058 +6 -3.0566810703E+01 3.009E-02 0.056 +7 -3.0566811830E+01 3.077E-02 0.054 +8 -3.0566375795E+01 2.626E-02 0.055 +9 -3.0566199420E+01 2.353E-02 0.060 +10 -3.0565711924E+01 1.387E-02 0.057 +11 -3.0565613555E+01 1.046E-02 0.056 +12 -3.0565512941E+01 2.632E-03 0.058 +13 -3.0565514016E+01 1.352E-03 0.054 +14 -3.0565514951E+01 1.199E-03 0.056 +15 -3.0565514212E+01 3.111E-04 0.053 +16 -3.0565514597E+01 5.168E-04 0.053 +17 -3.0565514474E+01 1.286E-04 0.054 +18 -3.0565514487E+01 1.180E-04 0.052 +19 -3.0565514505E+01 5.252E-05 0.052 +20 -3.0565514511E+01 1.367E-05 0.051 +21 -3.0565514518E+01 1.043E-05 0.052 +22 -3.0565514515E+01 4.412E-06 0.051 +23 -3.0565514509E+01 3.214E-06 0.052 +24 -3.0565514509E+01 1.896E-06 0.051 +25 -3.0565514512E+01 6.306E-07 0.050 Total number of SCF: 25 ==================================================================== Energy and force calculation @@ -141,37 +143,37 @@ Total free energy : -1.8339308707E+02 (Ha) Band structure energy : -2.7614590339E+01 (Ha) Exchange correlation energy : -3.3149951545E+01 (Ha) Self and correction energy : -2.4025708192E+02 (Ha) --Entropy*kb*T : -2.4434973982E-03 (Ha) +-Entropy*kb*T : -2.4434973983E-03 (Ha) Fermi level : 5.9636289314E-02 (Ha) RMS force : 3.2613207775E-02 (Ha/Bohr) -Maximum force : 4.8920181935E-02 (Ha/Bohr) +Maximum force : 4.8920181937E-02 (Ha/Bohr) Time for force calculation : 0.029 (sec) Pressure : -2.8442375728E+01 (GPa) Maximum stress : 3.7267575205E+01 (GPa) -Time for stress calculation : 0.055 (sec) -MD step time : 2.844 (sec) +Time for stress calculation : 0.049 (sec) +MD step time : 1.704 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0566383624E+01 1.824E-02 0.070 -2 -3.0565913947E+01 1.102E-02 0.060 -3 -3.0565701509E+01 7.743E-03 0.061 -4 -3.0565570816E+01 3.157E-03 0.063 -5 -3.0565556819E+01 1.813E-03 0.060 -6 -3.0565547902E+01 5.787E-04 0.059 -7 -3.0565547703E+01 3.311E-04 0.059 -8 -3.0565547658E+01 2.326E-04 0.058 -9 -3.0565547682E+01 1.261E-04 0.060 -10 -3.0565547707E+01 8.176E-05 0.060 -11 -3.0565547745E+01 4.735E-05 0.058 -12 -3.0565547765E+01 1.539E-05 0.056 -13 -3.0565547765E+01 9.827E-06 0.056 -14 -3.0565547767E+01 5.570E-06 0.055 -15 -3.0565547766E+01 3.259E-06 0.056 -16 -3.0565547768E+01 1.470E-06 0.054 -17 -3.0565547764E+01 1.060E-06 0.053 -18 -3.0565547771E+01 5.815E-07 0.055 +1 -3.0566383624E+01 1.824E-02 0.065 +2 -3.0565913947E+01 1.102E-02 0.057 +3 -3.0565701509E+01 7.743E-03 0.057 +4 -3.0565570816E+01 3.157E-03 0.055 +5 -3.0565556819E+01 1.813E-03 0.056 +6 -3.0565547902E+01 5.787E-04 0.054 +7 -3.0565547703E+01 3.311E-04 0.055 +8 -3.0565547658E+01 2.326E-04 0.053 +9 -3.0565547682E+01 1.261E-04 0.054 +10 -3.0565547707E+01 8.176E-05 0.054 +11 -3.0565547745E+01 4.735E-05 0.054 +12 -3.0565547765E+01 1.539E-05 0.052 +13 -3.0565547765E+01 9.827E-06 0.054 +14 -3.0565547767E+01 5.570E-06 0.052 +15 -3.0565547766E+01 3.259E-06 0.052 +16 -3.0565547768E+01 1.470E-06 0.049 +17 -3.0565547764E+01 1.060E-06 0.051 +18 -3.0565547771E+01 5.815E-07 0.050 Total number of SCF: 18 ==================================================================== Energy and force calculation @@ -181,35 +183,35 @@ Total free energy : -1.8339328663E+02 (Ha) Band structure energy : -2.7614466860E+01 (Ha) Exchange correlation energy : -3.3150324010E+01 (Ha) Self and correction energy : -2.4025708469E+02 (Ha) --Entropy*kb*T : -2.4111774009E-03 (Ha) +-Entropy*kb*T : -2.4111774018E-03 (Ha) Fermi level : 5.9623310223E-02 (Ha) -RMS force : 3.4612316647E-02 (Ha/Bohr) -Maximum force : 5.0213033617E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) -Pressure : -2.8431549094E+01 (GPa) -Maximum stress : 3.7246528086E+01 (GPa) -Time for stress calculation : 0.055 (sec) -MD step time : 1.361 (sec) +RMS force : 3.4612316645E-02 (Ha/Bohr) +Maximum force : 5.0213033620E-02 (Ha/Bohr) +Time for force calculation : 0.030 (sec) +Pressure : -2.8431549093E+01 (GPa) +Maximum stress : 3.7246528085E+01 (GPa) +Time for stress calculation : 0.048 (sec) +MD step time : 1.076 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0566487463E+01 1.848E-02 0.068 -2 -3.0566013707E+01 1.130E-02 0.060 -3 -3.0565800527E+01 8.077E-03 0.062 -4 -3.0565659817E+01 3.166E-03 0.061 -5 -3.0565645965E+01 1.845E-03 0.060 -6 -3.0565637035E+01 6.306E-04 0.059 -7 -3.0565636847E+01 4.216E-04 0.059 -8 -3.0565636727E+01 2.636E-04 0.060 -9 -3.0565636736E+01 1.075E-04 0.057 -10 -3.0565636792E+01 6.449E-05 0.059 -11 -3.0565636824E+01 2.296E-05 0.056 -12 -3.0565636828E+01 1.223E-05 0.055 -13 -3.0565636829E+01 9.156E-06 0.055 -14 -3.0565636831E+01 3.284E-06 0.059 -15 -3.0565636831E+01 1.921E-06 0.055 -16 -3.0565636828E+01 9.638E-07 0.053 +1 -3.0566487463E+01 1.848E-02 0.061 +2 -3.0566013707E+01 1.130E-02 0.057 +3 -3.0565800527E+01 8.077E-03 0.056 +4 -3.0565659817E+01 3.166E-03 0.057 +5 -3.0565645965E+01 1.845E-03 0.055 +6 -3.0565637035E+01 6.306E-04 0.062 +7 -3.0565636847E+01 4.216E-04 0.054 +8 -3.0565636727E+01 2.636E-04 0.056 +9 -3.0565636736E+01 1.075E-04 0.054 +10 -3.0565636792E+01 6.449E-05 0.054 +11 -3.0565636824E+01 2.296E-05 0.052 +12 -3.0565636828E+01 1.223E-05 0.051 +13 -3.0565636829E+01 9.156E-06 0.051 +14 -3.0565636831E+01 3.284E-06 0.053 +15 -3.0565636831E+01 1.921E-06 0.049 +16 -3.0565636828E+01 9.638E-07 0.047 Total number of SCF: 16 ==================================================================== Energy and force calculation @@ -221,29 +223,29 @@ Exchange correlation energy : -3.3151227506E+01 (Ha) Self and correction energy : -2.4025708229E+02 (Ha) -Entropy*kb*T : -2.3206956671E-03 (Ha) Fermi level : 5.9591646065E-02 (Ha) -RMS force : 3.6631628217E-02 (Ha/Bohr) +RMS force : 3.6631628216E-02 (Ha/Bohr) Maximum force : 5.1646742715E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +Time for force calculation : 0.028 (sec) Pressure : -2.8408778792E+01 (GPa) Maximum stress : 3.7196534826E+01 (GPa) -Time for stress calculation : 0.055 (sec) -MD step time : 1.061 (sec) +Time for stress calculation : 0.047 (sec) +MD step time : 0.968 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0565697750E+01 3.423E-04 0.062 -2 -3.0565774460E+01 2.900E-04 0.055 -3 -3.0565780117E+01 1.529E-04 0.055 -4 -3.0565782114E+01 1.144E-04 0.055 -5 -3.0565784000E+01 6.626E-05 0.055 -6 -3.0565784485E+01 2.057E-05 0.054 -7 -3.0565784501E+01 1.367E-05 0.055 -8 -3.0565784530E+01 8.953E-06 0.056 -9 -3.0565784509E+01 3.880E-06 0.055 -10 -3.0565784522E+01 2.957E-06 0.053 -11 -3.0565784511E+01 1.872E-06 0.053 -12 -3.0565784523E+01 9.497E-07 0.053 +1 -3.0565697750E+01 3.423E-04 0.057 +2 -3.0565774460E+01 2.900E-04 0.054 +3 -3.0565780117E+01 1.529E-04 0.051 +4 -3.0565782114E+01 1.144E-04 0.049 +5 -3.0565784000E+01 6.626E-05 0.053 +6 -3.0565784485E+01 2.057E-05 0.051 +7 -3.0565784501E+01 1.367E-05 0.050 +8 -3.0565784530E+01 8.953E-06 0.051 +9 -3.0565784509E+01 3.880E-06 0.050 +10 -3.0565784522E+01 2.957E-06 0.049 +11 -3.0565784511E+01 1.872E-06 0.051 +12 -3.0565784523E+01 9.497E-07 0.050 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -253,31 +255,31 @@ Total free energy : -1.8339470714E+02 (Ha) Band structure energy : -2.7613335328E+01 (Ha) Exchange correlation energy : -3.3152660390E+01 (Ha) Self and correction energy : -2.4025707982E+02 (Ha) --Entropy*kb*T : -2.1794146567E-03 (Ha) +-Entropy*kb*T : -2.1794146568E-03 (Ha) Fermi level : 5.9542038464E-02 (Ha) RMS force : 3.8630150415E-02 (Ha/Bohr) Maximum force : 5.3156511702E-02 (Ha/Bohr) -Time for force calculation : 0.030 (sec) +Time for force calculation : 0.028 (sec) Pressure : -2.8373568438E+01 (GPa) Maximum stress : 3.7117621342E+01 (GPa) -Time for stress calculation : 0.056 (sec) -MD step time : 0.778 (sec) +Time for stress calculation : 0.047 (sec) +MD step time : 0.714 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0565900827E+01 3.595E-04 0.063 -2 -3.0565982458E+01 3.154E-04 0.055 -3 -3.0565988308E+01 1.584E-04 0.055 -4 -3.0565990444E+01 1.183E-04 0.054 -5 -3.0565992356E+01 7.304E-05 0.055 -6 -3.0565992993E+01 2.203E-05 0.056 -7 -3.0565993019E+01 1.466E-05 0.055 -8 -3.0565993040E+01 9.314E-06 0.055 -9 -3.0565993021E+01 4.473E-06 0.055 -10 -3.0565993025E+01 3.392E-06 0.055 -11 -3.0565993034E+01 1.836E-06 0.054 -12 -3.0565993028E+01 9.426E-07 0.074 +1 -3.0565900827E+01 3.595E-04 0.057 +2 -3.0565982458E+01 3.154E-04 0.051 +3 -3.0565988308E+01 1.584E-04 0.049 +4 -3.0565990444E+01 1.183E-04 0.051 +5 -3.0565992356E+01 7.304E-05 0.052 +6 -3.0565992993E+01 2.203E-05 0.052 +7 -3.0565993019E+01 1.466E-05 0.053 +8 -3.0565993040E+01 9.314E-06 0.051 +9 -3.0565993021E+01 4.473E-06 0.050 +10 -3.0565993025E+01 3.392E-06 0.049 +11 -3.0565993034E+01 1.836E-06 0.049 +12 -3.0565993028E+01 9.426E-07 0.049 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -290,16 +292,16 @@ Self and correction energy : -2.4025708757E+02 (Ha) -Entropy*kb*T : -1.9994485762E-03 (Ha) Fermi level : 5.9475685996E-02 (Ha) RMS force : 4.0569970708E-02 (Ha/Bohr) -Maximum force : 5.4669545203E-02 (Ha/Bohr) -Time for force calculation : 0.029 (sec) +Maximum force : 5.4669545204E-02 (Ha/Bohr) +Time for force calculation : 0.030 (sec) Pressure : -2.8324740313E+01 (GPa) Maximum stress : 3.7009188149E+01 (GPa) -Time for stress calculation : 0.055 (sec) -MD step time : 0.805 (sec) +Time for stress calculation : 0.047 (sec) +MD step time : 0.712 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 6.945 sec +Total walltime : 5.310 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd index 90fecd56..da46d017 100644 --- a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd +++ b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refaimd @@ -20,13 +20,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 0.86 +:MDTM: 1.50 :TEL: 800 :TIO: 800 :TEN: -3.0567822077E+01 @@ -34,7 +35,7 @@ :KENIG: 3.8001738761E-03 :FEN: -3.0570988888E+01 :UEN: -3.0570575158E+01 -:TSEN: -4.1373056639E-04 +:TSEN: -4.1373056638E-04 :R: 4.3973400000E+00 4.3973400000E+00 4.3973400000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 @@ -50,31 +51,44 @@ 1.8824120099E-04 -4.1179869442E-04 -6.4155106867E-04 -1.8287997442E-04 -1.7021508187E-04 -2.9757003248E-04 :F: - -1.7683256047E-08 -9.0507303869E-09 -4.5525089888E-08 - -1.5594922825E-07 9.7524727237E-08 -8.3223489083E-09 - 4.0377208011E-02 -4.0379126622E-02 -6.7340481045E-08 - -4.0377006975E-02 4.0378933504E-02 7.0256624846E-08 - -4.0379453569E-02 -4.0378210760E-02 -3.9561744554E-07 - 4.0379426165E-02 4.0378315404E-02 4.4654874053E-07 + -1.7683125053E-08 -9.0509101738E-09 -4.5525136955E-08 + -1.5594909560E-07 9.7524729902E-08 -8.3224130641E-09 + 4.0377208011E-02 -4.0379126623E-02 -6.7340276367E-08 + -4.0377006975E-02 4.0378933505E-02 7.0256427523E-08 + -4.0379453570E-02 -4.0378210758E-02 -3.9561687563E-07 + 4.0379426167E-02 4.0378315402E-02 4.4654827449E-07 :STRIO: -1.5243680685E-01 4.1522476072E-02 1.8773280325E-02 4.1522476072E-02 -6.2137970383E-01 -5.0338503412E-01 1.8773280325E-02 -5.0338503412E-01 -8.6980192482E-01 :STRESS: - 2.7205103205E+01 -1.0767784762E-04 3.2651482866E-05 - -1.0767784762E-04 2.7205128808E+01 1.7557686429E-05 - 3.2651482866E-05 1.7557686429E-05 3.9557055746E+01 + 2.7205103204E+01 -1.0767792787E-04 3.2651506707E-05 + -1.0767792787E-04 2.7205128808E+01 1.7557727630E-05 + 3.2651506707E-05 1.7557727630E-05 3.9557055746E+01 :PRESIO: 5.4787281183E-01 :PRES: -3.1322429253E+01 :PRESIG: 6.5744737420E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0000000000E+02 0.0000000000E+00 +:TENST: -3.0567822077E+01 0.0000000000E+00 +:KENST: 3.1668115635E-03 0.0000000000E+00 +:FENST: -3.0570988888E+01 0.0000000000E+00 +:UENST: -3.0570575158E+01 0.0000000000E+00 +:TSENST: -4.1373056638E-04 0.0000000000E+00 +:AVGV: + 2.6854311145E-04 + 3.9357971306E-04 +:MAXV: + 3.2614435931E-04 + 7.8523925538E-04 :MIND: - 7.6164162982E+00 - 4.8610942826E+00 - 3.7882307251E+00 +Ti - Ti: 7.6164162982E+00 +O - O: 4.8610942826E+00 +Ti - O: 3.7882307251E+00 :MDSTEP: 2 -:MDTM: 0.36 +:MDTM: 0.33 :TEL: 800 -:TIO: 813.47033096053 +:TIO: 813.470330959399 :TEN: -3.0567763735E+01 :KEN: 3.2201340633E-03 :KENIG: 3.8641608759E-03 @@ -89,38 +103,51 @@ 2.6829269936E+00 2.6680431227E+00 8.7787664345E+00 6.1118859904E+00 6.1122001291E+00 8.7872988324E+00 :V: - 4.2322284561E-06 2.9195010558E-04 1.4670986108E-04 + 4.2322284563E-06 2.9195010558E-04 1.4670986108E-04 2.4820291884E-05 -1.0294397955E-04 1.8328097420E-04 - 1.4015109251E-04 3.5472544640E-05 9.1847275805E-05 - -2.3199514997E-04 -1.7306171308E-05 -1.3502703878E-04 + 1.4015109251E-04 3.5472544639E-05 9.1847275806E-05 + -2.3199514997E-04 -1.7306171307E-05 -1.3502703878E-04 1.5400226813E-04 -4.4720543477E-04 -6.4457730418E-04 -1.4907753210E-04 -1.3642940829E-04 -2.9950941235E-04 :F: - 8.8187636154E-04 1.4890691996E-03 6.7798940458E-03 - 6.4374712230E-04 2.2729029285E-03 7.1412553543E-03 - 4.0742542465E-02 -4.0044296434E-02 -2.6179804748E-04 - -4.1241755945E-02 4.0094478602E-02 -1.9823154601E-03 - -4.0135744195E-02 -4.2883166387E-02 -7.1160046300E-03 - 3.9109334191E-02 3.9071012090E-02 -4.5610312626E-03 + 8.8187636249E-04 1.4890691990E-03 6.7798940428E-03 + 6.4374712134E-04 2.2729029294E-03 7.1412553536E-03 + 4.0742542465E-02 -4.0044296434E-02 -2.6179804628E-04 + -4.1241755946E-02 4.0094478602E-02 -1.9823154589E-03 + -4.0135744194E-02 -4.2883166387E-02 -7.1160046294E-03 + 3.9109334191E-02 3.9071012090E-02 -4.5610312617E-03 :STRIO: - -1.5301279103E-01 5.4863533384E-02 -6.3695219005E-03 + -1.5301279103E-01 5.4863533384E-02 -6.3695219006E-03 5.4863533384E-02 -6.3938416479E-01 -5.1265759415E-01 - -6.3695219005E-03 -5.1265759415E-01 -8.7889658505E-01 + -6.3695219006E-03 -5.1265759415E-01 -8.7889658505E-01 :STRESS: - 2.7209893585E+01 1.9007261868E-02 -9.5682831536E-02 - 1.9007261868E-02 2.7175361672E+01 -2.2272816577E-02 - -9.5682831536E-02 -2.2272816577E-02 3.9526325300E+01 -:PRESIO: 5.5709784696E-01 + 2.7209893585E+01 1.9007261833E-02 -9.5682831507E-02 + 1.9007261833E-02 2.7175361672E+01 -2.2272816572E-02 + -9.5682831507E-02 -2.2272816572E-02 3.9526325300E+01 +:PRESIO: 5.5709784695E-01 :PRES: -3.1303860186E+01 :PRESIG: 6.6851741635E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.0673516548E+02 6.7351654797E+00 +:TENST: -3.0567792906E+01 2.9170978392E-05 +:KENST: 3.1934728134E-03 2.6661249904E-05 +:FENST: -3.0570986379E+01 2.4777185548E-06 +:UENST: -3.0570575489E+01 4.7683715820E-07 +:TSENST: -4.1088933420E-04 2.8412321812E-06 +:AVGV: + 2.6921987381E-04 + 4.0026645018E-04 +:MAXV: + 3.2676682702E-04 + 7.9949315228E-04 :MIND: - 7.6099446901E+00 - 4.8600463053E+00 - 3.7819531306E+00 +Ti - Ti: 7.6099446901E+00 +O - O: 4.8600463053E+00 +Ti - O: 3.7819531306E+00 :MDSTEP: 3 -:MDTM: 0.36 +:MDTM: 0.32 :TEL: 800 -:TIO: 849.40264379646 +:TIO: 849.402643794869 :TEN: -3.0567610946E+01 :KEN: 3.3623726430E-03 :KENIG: 4.0348471716E-03 @@ -135,38 +162,51 @@ 2.6863236327E+00 2.6564979302E+00 8.7627027468E+00 6.1086006817E+00 6.1092281507E+00 8.7798214435E+00 :V: - 4.6080637322E-06 2.9257270350E-04 1.4958189469E-04 + 4.6080637324E-06 2.9257270350E-04 1.4958189469E-04 2.5091495250E-05 -1.0198522211E-04 1.8629956355E-04 - 1.7497226888E-04 1.4892343191E-06 9.1482452558E-05 - -2.6744397632E-04 1.6682396928E-05 -1.3757829523E-04 + 1.7497226888E-04 1.4892343187E-06 9.1482452559E-05 + -2.6744397633E-04 1.6682396929E-05 -1.3757829523E-04 1.1993667172E-04 -4.8463039280E-04 -6.5347393766E-04 -1.1632009571E-04 -1.0374080666E-04 -3.0532026315E-04 :F: - 1.7622834344E-03 2.8911699934E-03 1.3426074619E-02 - 1.2642830250E-03 4.4723602849E-03 1.4095794833E-02 - 4.1141840840E-02 -3.9869787414E-02 -5.9610882770E-04 - -4.2118589329E-02 3.9831969595E-02 -4.0171389883E-03 - -3.9971841043E-02 -4.5124187982E-02 -1.3805038892E-02 - 3.7922023072E-02 3.7798475524E-02 -9.1035827435E-03 + 1.7622834338E-03 2.8911699925E-03 1.3426074619E-02 + 1.2642830262E-03 4.4723602852E-03 1.4095794833E-02 + 4.1141840841E-02 -3.9869787414E-02 -5.9610882771E-04 + -4.2118589329E-02 3.9831969595E-02 -4.0171389885E-03 + -3.9971841043E-02 -4.5124187982E-02 -1.3805038893E-02 + 3.7922023071E-02 3.7798475523E-02 -9.1035827437E-03 :STRIO: -1.6651293126E-01 6.7967106170E-02 -3.2782207205E-02 6.7967106170E-02 -6.7249248424E-01 -5.3017285028E-01 - -3.2782207205E-02 -5.3017285028E-01 -9.0611189013E-01 + -3.2782207205E-02 -5.3017285028E-01 -9.0611189012E-01 :STRESS: - 2.7199166355E+01 5.0560596401E-02 -1.9015263009E-01 - 5.0560596401E-02 2.7127276004E+01 -4.9149299974E-02 - -1.9015263009E-01 -4.9149299974E-02 3.9448677964E+01 + 2.7199166355E+01 5.0560596380E-02 -1.9015263008E-01 + 5.0560596380E-02 2.7127276004E+01 -4.9149299945E-02 + -1.9015263008E-01 -4.9149299945E-02 3.9448677964E+01 :PRESIO: 5.8170576854E-01 :PRES: -3.1258373441E+01 :PRESIG: 6.9804692225E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.2095765825E+02 2.0851864121E+01 +:TENST: -3.0567732253E+01 8.9021168253E-05 +:KENST: 3.2497727566E-03 8.2542405521E-05 +:FENST: -3.0570982025E+01 6.4769161736E-06 +:UENST: -3.0570577394E+01 2.7392209275E-06 +:TSENST: -4.0463161399E-04 9.1487626494E-06 +:AVGV: + 2.7124511807E-04 + 4.1595803722E-04 +:MAXV: + 3.2862556855E-04 + 8.2236221341E-04 :MIND: - 7.6034830223E+00 - 4.8614420932E+00 - 3.7744690765E+00 +Ti - Ti: 7.6034830223E+00 +O - O: 4.8614420932E+00 +Ti - O: 3.7744690765E+00 :MDSTEP: 4 -:MDTM: 0.26 +:MDTM: 0.24 :TEL: 800 -:TIO: 907.549720833608 +:TIO: 907.549720832588 :TEN: -3.0567380900E+01 :KEN: 3.5925486879E-03 :KENIG: 4.3110584255E-03 @@ -181,44 +221,57 @@ 2.6888770096E+00 2.6440007795E+00 8.7463478225E+00 6.1061153914E+00 6.1070535842E+00 8.7721520016E+00 :V: - 5.2361205034E-06 2.9357548553E-04 1.5430912637E-04 - 2.5534752731E-05 -1.0041963957E-04 1.9124178870E-04 - 2.1012680073E-04 -3.2426823435E-05 9.0778360015E-05 - -3.0362296603E-04 5.0439977606E-05 -1.4190653658E-04 + 5.2361205035E-06 2.9357548553E-04 1.5430912637E-04 + 2.5534752731E-05 -1.0041963956E-04 1.9124178870E-04 + 2.1012680073E-04 -3.2426823435E-05 9.0778360016E-05 + -3.0362296603E-04 5.0439977607E-05 -1.4190653658E-04 8.5963429832E-05 -5.2377370979E-04 -6.6771311801E-04 - -8.4527553615E-05 -7.2123044953E-05 -3.1497782685E-04 + -8.4527553616E-05 -7.2123044954E-05 -3.1497782685E-04 :F: - 2.6563610359E-03 4.1638248364E-03 1.9831995446E-02 - 1.8542204387E-03 6.5421737363E-03 2.0674845022E-02 - 4.1526450722E-02 -3.9886147412E-02 -1.0596130555E-03 - -4.2958785107E-02 3.9551295524E-02 -6.1610172427E-03 + 2.6563610357E-03 4.1638248366E-03 1.9831995445E-02 + 1.8542204390E-03 6.5421737366E-03 2.0674845023E-02 + 4.1526450722E-02 -3.9886147412E-02 -1.0596130552E-03 + -4.2958785108E-02 3.9551295524E-02 -6.1610172422E-03 -3.9918566194E-02 -4.6924005272E-02 -1.9679369827E-02 3.6840319105E-02 3.6552858588E-02 -1.3606840344E-02 :STRIO: - -1.9288135732E-01 8.0895217964E-02 -6.1070179173E-02 + -1.9288135732E-01 8.0895217964E-02 -6.1070179174E-02 8.0895217964E-02 -7.2047392752E-01 -5.5556064761E-01 - -6.1070179173E-02 -5.5556064761E-01 -9.5122653053E-01 + -6.1070179174E-02 -5.5556064761E-01 -9.5122653052E-01 :STRESS: - 2.7173228082E+01 9.6339971316E-02 -2.8434422054E-01 - 9.6339971316E-02 2.7061800740E+01 -8.0318298309E-02 - -2.8434422054E-01 -8.0318298309E-02 3.9325525761E+01 + 2.7173228082E+01 9.6339971333E-02 -2.8434422055E-01 + 9.6339971333E-02 2.7061800740E+01 -8.0318298299E-02 + -2.8434422055E-01 -8.0318298299E-02 3.9325525761E+01 :PRESIO: 6.2152727179E-01 :PRES: -3.1186851528E+01 :PRESIG: 7.4583272614E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.4260567390E+02 4.1617423300E+01 +:TENST: -3.0567644414E+01 1.7055912585E-04 +:KENST: 3.3354667394E-03 1.6474317168E-04 +:FENST: -3.0570979881E+01 6.7350611171E-06 +:UENST: -3.0570584599E+01 1.2696768718E-05 +:TSENST: -3.9528262960E-04 1.8027352022E-05 +:AVGV: + 2.7460409312E-04 + 4.3927118490E-04 +:MAXV: + 3.3170060166E-04 + 8.5297679822E-04 :MIND: - 7.5970343345E+00 - 4.8652768413E+00 - 3.7657727467E+00 +Ti - Ti: 7.5970343345E+00 +O - O: 4.8652768413E+00 +Ti - O: 3.7657727467E+00 :MDSTEP: 5 -:MDTM: 0.26 +:MDTM: 0.24 :TEL: 800 -:TIO: 987.427305592794 +:TIO: 987.42730559286 :TEN: -3.0567100065E+01 :KEN: 3.9087452618E-03 :KENIG: 4.6904943141E-03 :FEN: -3.0571008810E+01 :UEN: -3.0570673384E+01 -:TSEN: -3.3542638220E-04 +:TSEN: -3.3542638221E-04 :R: 4.3978097215E+00 4.4263877185E+00 4.4122734460E+00 2.4980960386E-03 8.7845912024E+00 1.8579942437E-02 @@ -227,31 +280,44 @@ 2.6905882482E+00 2.6305137008E+00 8.7295777341E+00 6.1044072995E+00 6.1056501518E+00 8.7641955044E+00 :V: - 6.1202603255E-06 2.9491396224E-04 1.6080942816E-04 + 6.1202603256E-06 2.9491396224E-04 1.6080942816E-04 2.6137929653E-05 -9.8291553617E-05 1.9797682398E-04 - 2.4557896908E-04 -6.6447986496E-05 8.9602892553E-05 - -3.4047064227E-04 8.3931276638E-05 -1.4812756820E-04 - 5.1984885972E-05 -5.6418189596E-04 -6.8645489312E-04 - -5.3603255635E-05 -4.1556255825E-05 -3.2843703003E-04 + 2.4557896908E-04 -6.6447986496E-05 8.9602892555E-05 + -3.4047064227E-04 8.3931276639E-05 -1.4812756820E-04 + 5.1984885973E-05 -5.6418189596E-04 -6.8645489312E-04 + -5.3603255636E-05 -4.1556255826E-05 -3.2843703003E-04 :F: - 3.5639357823E-03 5.2529237057E-03 2.5900371240E-02 - 2.3893837906E-03 8.4298091099E-03 2.6708970838E-02 - 4.1841753462E-02 -4.0116949750E-02 -1.7045792604E-03 - -4.3691051562E-02 3.9205790049E-02 -8.4681650875E-03 - -3.9984308994E-02 -4.8098614581E-02 -2.4393199137E-02 - 3.5880287521E-02 3.5327041466E-02 -1.8043398593E-02 + 3.5639357828E-03 5.2529237057E-03 2.5900371240E-02 + 2.3893837901E-03 8.4298091099E-03 2.6708970838E-02 + 4.1841753463E-02 -4.0116949750E-02 -1.7045792596E-03 + -4.3691051563E-02 3.9205790049E-02 -8.4681650868E-03 + -3.9984308993E-02 -4.8098614582E-02 -2.4393199138E-02 + 3.5880287521E-02 3.5327041466E-02 -1.8043398594E-02 :STRIO: - -2.3205303030E-01 9.3701201310E-02 -9.1811389305E-02 - 9.3701201310E-02 -7.8284258544E-01 -5.8809478124E-01 + -2.3205303030E-01 9.3701201311E-02 -9.1811389305E-02 + 9.3701201311E-02 -7.8284258544E-01 -5.8809478124E-01 -9.1811389305E-02 -5.8809478124E-01 -1.0137965382E+00 :STRESS: - 2.7131476180E+01 1.5780747171E-01 -3.7882601089E-01 - 1.5780747171E-01 2.6979788726E+01 -1.1488192831E-01 - -3.7882601089E-01 -1.1488192831E-01 3.9158186693E+01 + 2.7131476180E+01 1.5780747171E-01 -3.7882601088E-01 + 1.5780747171E-01 2.6979788726E+01 -1.1488192833E-01 + -3.7882601088E-01 -1.1488192833E-01 3.9158186693E+01 :PRESIO: 6.7623071799E-01 :PRES: -3.1089817200E+01 :PRESIG: 8.1147686159E-01 +:TELST: 8.0000000000E+02 0.0000000000E+00 +:TIOST: 8.7157000024E+02 6.8857365175E+01 +:TENST: -3.0567535545E+01 2.6586248076E-04 +:KENST: 3.4501224439E-03 2.7257287533E-04 +:FENST: -3.0570985667E+01 1.3054369757E-05 +:UENST: -3.0570602356E+01 3.7287934045E-05 +:TSENST: -3.8331138012E-04 2.8865751213E-05 +:AVGV: + 2.7926874216E-04 + 4.6895758699E-04 +:MAXV: + 3.3596335350E-04 + 8.9006963795E-04 :MIND: - 7.5906023803E+00 - 4.8715431085E+00 - 3.7558565219E+00 +Ti - Ti: 7.5906023803E+00 +O - O: 4.8715431085E+00 +Ti - O: 3.7558565219E+00 diff --git a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout index 83329926..1a7a584d 100644 --- a/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout +++ b/tests/TiO2_orthogonal_quick_md/standard/TiO2_orthogonal_quick_md.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 03, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Feb 5 13:39:55 2023 * +* Start time: Tue Sep 5 11:55:38 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -51,6 +51,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -71,6 +72,7 @@ Lattice vectors (Bohr): 0.000000000000000 8.794680000000000 0.000000000000000 0.000000000000000 0.000000000000000 8.794680000000000 Volume: 6.8023680463E+02 (Bohr^3) +Density: 2.3481763838E-01 (amu/Bohr^3), 2.6313366485E+00 (g/cc) *************************************************************************** Parallelization *************************************************************************** @@ -101,34 +103,34 @@ Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 Pseudocharge radii of atom type 2 : 8.12 8.12 8.12 (x, y, z dir) Number of atoms of type 2 : 4 -Estimated total memory usage : 30.31 MB -Estimated memory per processor : 646.51 kB +Estimated total memory usage : 35.88 MB +Estimated memory per processor : 765.43 kB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0655358724E+01 1.687E-01 0.074 -2 -3.0574178817E+01 5.053E-02 0.034 -3 -3.0571863176E+01 4.980E-02 0.018 -4 -3.0574897638E+01 4.503E-02 0.017 -5 -3.0570901553E+01 1.313E-02 0.017 -6 -3.0571087822E+01 1.505E-02 0.017 -7 -3.0570964905E+01 8.802E-03 0.020 -8 -3.0570932991E+01 3.460E-03 0.017 -9 -3.0571008198E+01 5.116E-03 0.016 -10 -3.0570983245E+01 1.202E-03 0.017 -11 -3.0570987043E+01 9.551E-04 0.016 -12 -3.0570988412E+01 2.452E-04 0.016 -13 -3.0570988688E+01 2.162E-04 0.016 -14 -3.0570988813E+01 1.252E-04 0.016 +1 -3.0655358724E+01 1.687E-01 0.655 +2 -3.0574178817E+01 5.053E-02 0.017 +3 -3.0571863176E+01 4.980E-02 0.016 +4 -3.0574897638E+01 4.503E-02 0.016 +5 -3.0570901553E+01 1.313E-02 0.016 +6 -3.0571087822E+01 1.505E-02 0.016 +7 -3.0570964905E+01 8.802E-03 0.016 +8 -3.0570932991E+01 3.460E-03 0.016 +9 -3.0571008198E+01 5.116E-03 0.015 +10 -3.0570983245E+01 1.202E-03 0.015 +11 -3.0570987043E+01 9.551E-04 0.014 +12 -3.0570988412E+01 2.452E-04 0.014 +13 -3.0570988688E+01 2.162E-04 0.015 +14 -3.0570988813E+01 1.252E-04 0.015 15 -3.0570988865E+01 4.371E-05 0.015 -16 -3.0570988875E+01 3.011E-05 0.016 -17 -3.0570988876E+01 1.263E-05 0.015 -18 -3.0570988889E+01 6.343E-06 0.015 -19 -3.0570988892E+01 4.519E-06 0.015 -20 -3.0570988890E+01 2.939E-06 0.015 +16 -3.0570988875E+01 3.011E-05 0.014 +17 -3.0570988876E+01 1.263E-05 0.014 +18 -3.0570988889E+01 6.343E-06 0.014 +19 -3.0570988892E+01 4.519E-06 0.014 +20 -3.0570988890E+01 2.939E-06 0.014 21 -3.0570988886E+01 1.409E-06 0.015 -22 -3.0570988888E+01 7.079E-07 0.015 +22 -3.0570988888E+01 7.079E-07 0.013 Total number of SCF: 22 ==================================================================== Energy and force calculation @@ -145,29 +147,29 @@ Maximum force : 5.7104346704E-02 (Ha/Bohr) Time for force calculation : 0.024 (sec) Pressure : -3.1322429253E+01 (GPa) Maximum stress : 3.9557055746E+01 (GPa) -Time for stress calculation : 0.046 (sec) -MD step time : 0.859 (sec) +Time for stress calculation : 0.040 (sec) +MD step time : 1.497 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0571855900E+01 1.819E-02 0.019 -2 -3.0571355352E+01 1.113E-02 0.017 -3 -3.0571136062E+01 7.663E-03 0.017 -4 -3.0571005720E+01 3.094E-03 0.017 -5 -3.0570992575E+01 1.803E-03 0.016 -6 -3.0570984147E+01 5.915E-04 0.016 +1 -3.0571855900E+01 1.819E-02 0.018 +2 -3.0571355352E+01 1.113E-02 0.016 +3 -3.0571136062E+01 7.663E-03 0.016 +4 -3.0571005720E+01 3.094E-03 0.015 +5 -3.0570992575E+01 1.803E-03 0.015 +6 -3.0570984147E+01 5.915E-04 0.015 7 -3.0570983747E+01 3.285E-04 0.016 -8 -3.0570983724E+01 2.190E-04 0.016 -9 -3.0570983785E+01 1.001E-04 0.016 -10 -3.0570983826E+01 8.102E-05 0.015 -11 -3.0570983844E+01 4.985E-05 0.016 -12 -3.0570983864E+01 1.378E-05 0.015 -13 -3.0570983863E+01 9.811E-06 0.015 -14 -3.0570983866E+01 5.329E-06 0.015 -15 -3.0570983867E+01 3.099E-06 0.015 -16 -3.0570983866E+01 2.244E-06 0.015 -17 -3.0570983869E+01 9.107E-07 0.014 +8 -3.0570983724E+01 2.190E-04 0.015 +9 -3.0570983785E+01 1.001E-04 0.015 +10 -3.0570983826E+01 8.102E-05 0.014 +11 -3.0570983844E+01 4.985E-05 0.015 +12 -3.0570983864E+01 1.378E-05 0.014 +13 -3.0570983863E+01 9.811E-06 0.014 +14 -3.0570983866E+01 5.329E-06 0.016 +15 -3.0570983867E+01 3.099E-06 0.013 +16 -3.0570983866E+01 2.244E-06 0.013 +17 -3.0570983869E+01 9.107E-07 0.013 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -180,33 +182,33 @@ Self and correction energy : -2.4026798257E+02 (Ha) -Entropy*kb*T : -2.4482886121E-03 (Ha) Fermi level : 5.9828671209E-02 (Ha) RMS force : 4.0639101793E-02 (Ha/Bohr) -Maximum force : 5.9164866630E-02 (Ha/Bohr) +Maximum force : 5.9164866629E-02 (Ha/Bohr) Time for force calculation : 0.023 (sec) Pressure : -3.1303860186E+01 (GPa) Maximum stress : 3.9526325300E+01 (GPa) -Time for stress calculation : 0.045 (sec) -MD step time : 0.487 (sec) +Time for stress calculation : 0.040 (sec) +MD step time : 0.332 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.0571871061E+01 1.860E-02 0.018 -2 -3.0571360593E+01 1.150E-02 0.016 -3 -3.0571139884E+01 8.089E-03 0.016 -4 -3.0570996176E+01 3.175E-03 0.017 +2 -3.0571360593E+01 1.150E-02 0.015 +3 -3.0571139884E+01 8.089E-03 0.015 +4 -3.0570996176E+01 3.175E-03 0.015 5 -3.0570982368E+01 1.850E-03 0.016 -6 -3.0570973625E+01 6.361E-04 0.016 -7 -3.0570973249E+01 3.731E-04 0.016 -8 -3.0570973179E+01 2.593E-04 0.016 +6 -3.0570973625E+01 6.361E-04 0.015 +7 -3.0570973249E+01 3.731E-04 0.015 +8 -3.0570973179E+01 2.593E-04 0.015 9 -3.0570973220E+01 1.267E-04 0.015 -10 -3.0570973259E+01 8.027E-05 0.015 -11 -3.0570973289E+01 5.539E-05 0.016 +10 -3.0570973259E+01 8.027E-05 0.014 +11 -3.0570973289E+01 5.539E-05 0.014 12 -3.0570973318E+01 1.387E-05 0.015 -13 -3.0570973317E+01 1.014E-05 0.015 -14 -3.0570973320E+01 5.292E-06 0.015 -15 -3.0570973320E+01 2.926E-06 0.014 -16 -3.0570973321E+01 1.680E-06 0.014 -17 -3.0570973319E+01 9.343E-07 0.014 +13 -3.0570973317E+01 1.014E-05 0.014 +14 -3.0570973320E+01 5.292E-06 0.014 +15 -3.0570973320E+01 2.926E-06 0.013 +16 -3.0570973321E+01 1.680E-06 0.013 +17 -3.0570973319E+01 9.343E-07 0.013 Total number of SCF: 17 ==================================================================== Energy and force calculation @@ -220,27 +222,27 @@ Self and correction energy : -2.4026678628E+02 (Ha) Fermi level : 5.9784861483E-02 (Ha) RMS force : 4.3374288822E-02 (Ha/Bohr) Maximum force : 6.1842699781E-02 (Ha/Bohr) -Time for force calculation : 0.023 (sec) +Time for force calculation : 0.024 (sec) Pressure : -3.1258373441E+01 (GPa) Maximum stress : 3.9448677964E+01 (GPa) -Time for stress calculation : 0.045 (sec) -MD step time : 0.357 (sec) +Time for stress calculation : 0.040 (sec) +MD step time : 0.327 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0570915540E+01 3.688E-04 0.017 -2 -3.0570967347E+01 2.801E-04 0.015 -3 -3.0570970776E+01 1.766E-04 0.015 +1 -3.0570915540E+01 3.688E-04 0.016 +2 -3.0570967347E+01 2.801E-04 0.013 +3 -3.0570970776E+01 1.766E-04 0.013 4 -3.0570972453E+01 1.125E-04 0.015 -5 -3.0570973360E+01 6.933E-05 0.015 -6 -3.0570973453E+01 2.258E-05 0.015 -7 -3.0570973450E+01 1.318E-05 0.014 -8 -3.0570973451E+01 6.684E-06 0.015 -9 -3.0570973451E+01 3.918E-06 0.014 -10 -3.0570973451E+01 2.975E-06 0.014 -11 -3.0570973448E+01 1.428E-06 0.014 -12 -3.0570973449E+01 6.934E-07 0.014 +5 -3.0570973360E+01 6.933E-05 0.014 +6 -3.0570973453E+01 2.258E-05 0.014 +7 -3.0570973450E+01 1.318E-05 0.013 +8 -3.0570973451E+01 6.684E-06 0.013 +9 -3.0570973451E+01 3.918E-06 0.013 +10 -3.0570973451E+01 2.975E-06 0.013 +11 -3.0570973448E+01 1.428E-06 0.013 +12 -3.0570973449E+01 6.934E-07 0.013 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -257,24 +259,24 @@ Maximum force : 6.4673269552E-02 (Ha/Bohr) Time for force calculation : 0.023 (sec) Pressure : -3.1186851528E+01 (GPa) Maximum stress : 3.9325525761E+01 (GPa) -Time for stress calculation : 0.045 (sec) -MD step time : 0.266 (sec) +Time for stress calculation : 0.039 (sec) +MD step time : 0.239 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0570948987E+01 3.263E-04 0.017 -2 -3.0571004066E+01 2.639E-04 0.015 -3 -3.0571006856E+01 1.515E-04 0.014 -4 -3.0571007903E+01 1.064E-04 0.015 -5 -3.0571008699E+01 5.581E-05 0.015 -6 -3.0571008809E+01 1.841E-05 0.015 -7 -3.0571008808E+01 1.088E-05 0.015 +1 -3.0570948987E+01 3.263E-04 0.016 +2 -3.0571004066E+01 2.639E-04 0.014 +3 -3.0571006856E+01 1.515E-04 0.013 +4 -3.0571007903E+01 1.064E-04 0.014 +5 -3.0571008699E+01 5.581E-05 0.014 +6 -3.0571008809E+01 1.841E-05 0.014 +7 -3.0571008808E+01 1.088E-05 0.013 8 -3.0571008813E+01 6.581E-06 0.015 -9 -3.0571008811E+01 3.859E-06 0.014 -10 -3.0571008812E+01 2.816E-06 0.014 -11 -3.0571008813E+01 1.106E-06 0.014 -12 -3.0571008810E+01 6.218E-07 0.014 +9 -3.0571008811E+01 3.859E-06 0.013 +10 -3.0571008812E+01 2.816E-06 0.013 +11 -3.0571008813E+01 1.106E-06 0.013 +12 -3.0571008810E+01 6.218E-07 0.013 Total number of SCF: 12 ==================================================================== Energy and force calculation @@ -291,12 +293,12 @@ Maximum force : 6.7136054803E-02 (Ha/Bohr) Time for force calculation : 0.023 (sec) Pressure : -3.1089817200E+01 (GPa) Maximum stress : 3.9158186693E+01 (GPa) -Time for stress calculation : 0.045 (sec) -MD step time : 0.266 (sec) +Time for stress calculation : 0.040 (sec) +MD step time : 0.241 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.275 sec +Total walltime : 2.667 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout index 49f4c841..5eb97e17 100644 --- a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout +++ b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Jun 22 00:06:53 2023 * +* Start time: Tue Sep 5 14:48:12 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** -Volume: 1.8806024389E+03 (Bohr^3) -Density: 3.0638576981E+01 (amu/Bohr^3), 3.4333200448E+02 (g/cc) +Volume : 1.8806024389E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -86,58 +86,52 @@ Estimated memory per processor : 91.65 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9464366900E+01 7.086E-01 50.277 -2 -3.1287359710E+01 1.173E+00 13.728 -3 -3.2280939815E+01 8.250E-01 13.403 -4 -3.2568058325E+01 2.621E-01 13.523 -5 -3.2644528570E+01 2.484E-01 13.241 -6 -3.2648650315E+01 4.343E-01 13.537 -7 -3.2650356915E+01 3.745E-01 13.110 -8 -3.2680144270E+01 1.488E-01 13.391 -9 -3.2679244335E+01 1.411E-01 13.278 -10 -3.2681904306E+01 2.769E-02 13.373 -11 -3.2675365840E+01 6.429E-02 13.362 -12 -3.2682070990E+01 1.262E-02 13.357 -13 -3.2682202377E+01 1.068E-02 13.161 -14 -3.2682394370E+01 3.141E-03 13.093 -15 -3.2682415559E+01 4.162E-04 12.922 -16 -3.2682415761E+01 1.317E-04 12.615 -17 -3.2682415766E+01 6.422E-05 12.605 -18 -3.2682416011E+01 1.960E-05 12.503 -19 -3.2682415997E+01 1.333E-05 12.399 -20 -3.2682415798E+01 3.519E-06 12.933 -21 -3.2682415798E+01 3.490E-06 12.316 -22 -3.2682415891E+01 1.283E-06 12.195 -23 -3.2682415919E+01 1.078E-06 12.288 -24 -3.2682415845E+01 6.685E-07 12.779 -Total number of SCF: 24 +1 -3.2636300065E+01 6.424E-02 49.675 +2 -3.2674306454E+01 4.105E-02 13.246 +3 -3.2680577902E+01 3.254E-02 13.290 +4 -3.2682040957E+01 1.395E-02 13.140 +5 -3.2682277321E+01 7.675E-03 13.034 +6 -3.2682375184E+01 5.238E-03 12.927 +7 -3.2682395388E+01 3.226E-03 12.950 +8 -3.2682412387E+01 1.527E-03 12.893 +9 -3.2682413804E+01 7.222E-04 13.918 +10 -3.2682415703E+01 1.753E-04 13.090 +11 -3.2682415768E+01 1.558E-04 12.733 +12 -3.2682416009E+01 5.391E-05 12.684 +13 -3.2682415974E+01 2.109E-05 19.440 +14 -3.2682416011E+01 1.239E-05 12.543 +15 -3.2682415853E+01 4.441E-06 12.237 +16 -3.2682415813E+01 1.498E-06 12.238 +17 -3.2682415869E+01 4.933E-07 12.150 +Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2682415845E+01 (Ha/atom) -Total free energy : -1.9609449507E+02 (Ha) -Band structure energy : -4.6711883424E+01 (Ha) -Exchange correlation energy : -4.6034006690E+01 (Ha) +Free energy per atom : -3.2682415869E+01 (Ha/atom) +Total free energy : -1.9609449522E+02 (Ha) +Band structure energy : -4.6712002142E+01 (Ha) +Exchange correlation energy : -4.6034007124E+01 (Ha) Self and correction energy : -3.5434326045E+02 (Ha) --Entropy*kb*T : -3.1456620743E-10 (Ha) -Fermi level : -1.5365135693E-01 (Ha) -RMS force : 1.0617191549E-02 (Ha/Bohr) -Maximum force : 1.1836656475E-02 (Ha/Bohr) -Time for force calculation : 0.665 (sec) -Maximum stress : 5.6865887438E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5856137280E+03 (GPa) -Time for stress calculation : 0.487 (sec) +-Entropy*kb*T : -3.1456618018E-10 (Ha) +Fermi level : -1.5365364533E-01 (Ha) +RMS force : 1.0617496744E-02 (Ha/Bohr) +Maximum force : 1.1837539820E-02 (Ha/Bohr) +Time for force calculation : 0.702 (sec) +Maximum stress : 5.6865755563E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.5856007747E+03 (GPa) +Time for stress calculation : 0.518 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 356.595 sec +Total walltime : 268.163 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic index 0bf16856..3bc1d1b0 100644 --- a/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic +++ b/tests/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960944950674296E+02 +Total free energy (Ha): -1.960944952162147E+02 Atomic forces (Ha/Bohr): - -1.0881298815E-03 8.2421734382E-03 -7.4678555842E-08 - -1.4355910627E-03 8.1839881687E-03 2.3546025459E-07 - 1.1477963939E-02 -2.8608288648E-03 -7.8979002770E-08 - 1.1602430104E-02 -2.3430860372E-03 -2.7739638632E-08 - -1.0436786589E-02 -5.3077131521E-03 -9.1175829431E-08 - -1.0185655925E-02 -5.7688043707E-03 3.7112772088E-08 + -1.0861930232E-03 8.2398421997E-03 1.1320154759E-06 + -1.4338246398E-03 8.1860005735E-03 -9.9330321768E-07 + 1.1479018222E-02 -2.8606255331E-03 -1.9681699695E-08 + 1.1603450881E-02 -2.3424936804E-03 -9.3726915304E-08 + -1.0437596766E-02 -5.3078204760E-03 2.0585596046E-07 + -1.0186225466E-02 -5.7679820920E-03 -2.3115960366E-07 Stress (Ha/Bohr): - -5.6865887438E+00 + -5.6865755563E+00 Stress equiv. to all periodic (GPa): - -7.6517952350E+00 + -7.6517774901E+00 diff --git a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout index 3f9ec303..0e1e5c07 100644 --- a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout +++ b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:24:19 2023 * +* Start time: Tue Sep 5 12:08:15 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 1 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** -Volume: 1.8806024389E+03 (Bohr^3) -Density: 3.0638576981E+01 (amu/Bohr^3), 3.4333200448E+02 (g/cc) +Volume : 1.8806024389E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -86,50 +86,51 @@ Estimated memory per processor : 29.09 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2529079115E+01 1.256E-01 11.545 -2 -3.2624949679E+01 1.661E-01 3.094 -3 -3.2672446454E+01 6.509E-02 3.093 -4 -3.2681888395E+01 1.865E-02 3.079 -5 -3.2682292180E+01 1.036E-02 2.938 -6 -3.2682443274E+01 6.452E-03 3.051 -7 -3.2682465924E+01 4.889E-03 2.971 -8 -3.2682517779E+01 1.384E-03 3.025 -9 -3.2682521424E+01 9.981E-04 2.970 -10 -3.2682522358E+01 1.379E-04 3.008 -11 -3.2682522451E+01 5.140E-05 2.957 -12 -3.2682522424E+01 3.722E-05 2.911 -13 -3.2682522333E+01 8.539E-06 2.961 -14 -3.2682522403E+01 4.289E-06 2.896 -15 -3.2682522429E+01 2.518E-06 2.843 -16 -3.2682522426E+01 8.666E-07 2.909 +1 -3.2677189147E+01 3.566E-02 11.323 +2 -3.2681591225E+01 1.995E-02 3.086 +3 -3.2682059389E+01 2.249E-02 3.043 +4 -3.2682402931E+01 1.124E-02 2.968 +5 -3.2682491167E+01 2.855E-03 3.054 +6 -3.2682516333E+01 1.423E-03 2.962 +7 -3.2682521653E+01 6.140E-04 2.957 +8 -3.2682522282E+01 3.897E-04 2.930 +9 -3.2682522290E+01 1.075E-04 2.899 +10 -3.2682522548E+01 4.785E-05 2.879 +11 -3.2682522365E+01 1.797E-05 2.951 +12 -3.2682522508E+01 1.628E-05 2.901 +13 -3.2682522485E+01 7.795E-06 2.802 +14 -3.2682522413E+01 1.745E-06 2.880 +15 -3.2682522462E+01 1.140E-06 2.874 +16 -3.2682522413E+01 6.479E-07 2.796 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2682522426E+01 (Ha/atom) -Total free energy : -1.9609513456E+02 (Ha) -Band structure energy : -4.6711714886E+01 (Ha) -Exchange correlation energy : -4.6033905985E+01 (Ha) +Free energy per atom : -3.2682522413E+01 (Ha/atom) +Total free energy : -1.9609513448E+02 (Ha) +Band structure energy : -4.6711775819E+01 (Ha) +Exchange correlation energy : -4.6033906792E+01 (Ha) Self and correction energy : -3.5434294479E+02 (Ha) --Entropy*kb*T : -6.5327335791E-11 (Ha) -Fermi level : -1.5529254616E-01 (Ha) -RMS force : 1.0630842135E-02 (Ha/Bohr) -Maximum force : 1.1853723619E-02 (Ha/Bohr) -Time for force calculation : 0.274 (sec) -Maximum stress : 5.6776391970E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5768230956E+03 (GPa) -Time for stress calculation : 0.261 (sec) +-Entropy*kb*T : -6.5327157261E-11 (Ha) +Fermi level : -1.5529377992E-01 (Ha) +RMS force : 1.0630715223E-02 (Ha/Bohr) +Maximum force : 1.1853806697E-02 (Ha/Bohr) +Time for force calculation : 0.266 (sec) +Maximum stress : 5.6777181979E+00 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.5769006937E+03 (GPa) +Time for stress calculation : 0.266 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 58.034 sec +Total walltime : 56.982 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic index 72f5d41b..eac853b4 100644 --- a/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic +++ b/tests/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960951345566447E+02 +Total free energy (Ha): -1.960951344795687E+02 Atomic forces (Ha/Bohr): - -1.0289428179E-03 8.2707219013E-03 1.7725656478E-07 - -1.4805836820E-03 8.1539437582E-03 -2.2720488566E-07 - 1.1504594715E-02 -2.8557072651E-03 3.0703848363E-07 - 1.1618965369E-02 -2.3466574031E-03 -3.4317107521E-07 - -1.0495569888E-02 -5.3150746318E-03 -4.6113848583E-08 - -1.0171698611E-02 -5.7640479694E-03 1.3219476104E-07 + -1.0325757200E-03 8.2688443007E-03 -9.9322889907E-09 + -1.4840111229E-03 8.1523825040E-03 -7.8343176001E-08 + 1.1503542730E-02 -2.8553116688E-03 9.4075658016E-08 + 1.1619419946E-02 -2.3455944495E-03 -5.3242774360E-08 + -1.0497491737E-02 -5.3147197651E-03 -1.9344337065E-08 + -1.0173365930E-02 -5.7629354041E-03 6.6786918400E-08 Stress (Ha/Bohr): - -5.6776391970E+00 + -5.6777181979E+00 Stress equiv. to all periodic (GPa): - -7.6397528485E+00 + -7.6398591511E+00 diff --git a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout index c8952ece..be8b1d4c 100644 --- a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout +++ b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:59:58 2023 * +* Start time: Tue Sep 5 14:14:43 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: WSe2_cyclix/temp_run/WSe2_cyclix *************************************************************************** Cell *************************************************************************** -Volume: 1.0336846642E+03 (Bohr^3) -Density: 1.2002404759E+01 (amu/Bohr^3), 1.3449742417E+02 (g/cc) +Volume : 1.0336846642E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -73,12 +73,12 @@ Total number of electrons : 46 Atom type 1 (valence electrons) : W 14 Pseudopotential : ../psps/74_W_14_2.3_2.5_pbe_n_v1.0.psp8 Atomic mass : 183.84 -Pseudocharge radii of atom type 1 : 7.03 0.35 7.08 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.03 0.50 6.78 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Se 16 Pseudopotential : ../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 Atomic mass : 78.971 -Pseudocharge radii of atom type 2 : 7.03 0.35 7.08 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.03 0.50 6.88 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 5.90 GB Estimated memory per processor : 62.98 MB @@ -86,48 +86,49 @@ Estimated memory per processor : 62.98 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0184876070E+02 7.615E-02 27.145 -2 -1.0185077556E+02 5.180E-02 7.329 -3 -1.0185139453E+02 3.729E-02 7.283 -4 -1.0185184161E+02 1.155E-02 7.280 -5 -1.0185181025E+02 1.301E-02 7.281 -6 -1.0185187498E+02 3.873E-03 7.339 -7 -1.0185188007E+02 5.961E-04 7.280 -8 -1.0185188069E+02 9.596E-05 7.080 -9 -1.0185188068E+02 3.463E-05 6.809 -10 -1.0185188069E+02 1.217E-05 6.795 -11 -1.0185188069E+02 7.209E-06 6.929 -12 -1.0185188069E+02 2.952E-06 6.890 -13 -1.0185188070E+02 1.027E-06 6.748 -14 -1.0185188069E+02 4.931E-07 7.376 +1 -1.0184876031E+02 7.600E-02 26.995 +2 -1.0185077541E+02 5.174E-02 7.399 +3 -1.0185139708E+02 3.700E-02 7.293 +4 -1.0185184149E+02 1.145E-02 7.313 +5 -1.0185181201E+02 1.286E-02 7.368 +6 -1.0185187492E+02 4.058E-03 7.327 +7 -1.0185188004E+02 6.058E-04 7.302 +8 -1.0185188069E+02 9.809E-05 7.064 +9 -1.0185188069E+02 3.675E-05 6.773 +10 -1.0185188069E+02 1.273E-05 6.794 +11 -1.0185188069E+02 7.159E-06 6.767 +12 -1.0185188069E+02 3.220E-06 6.654 +13 -1.0185188071E+02 1.104E-06 6.661 +14 -1.0185188070E+02 4.659E-07 6.600 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0185188069E+02 (Ha/atom) -Total free energy : -3.0555564207E+02 (Ha) -Band structure energy : -6.1069573803E+01 (Ha) -Exchange correlation energy : -5.8907493184E+01 (Ha) +Free energy per atom : -1.0185188070E+02 (Ha/atom) +Total free energy : -3.0555564211E+02 (Ha) +Band structure energy : -6.1069597577E+01 (Ha) +Exchange correlation energy : -5.8907493042E+01 (Ha) Self and correction energy : -2.9305395850E+02 (Ha) --Entropy*kb*T : -3.4903567517E-10 (Ha) -Fermi level : -1.3870467188E-01 (Ha) -RMS force : 1.9235535933E-03 (Ha/Bohr) -Maximum force : 2.5325486763E-03 (Ha/Bohr) -Time for force calculation : 0.330 (sec) -Maximum stress : 3.3471281111E-02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.2446867958E+01 (GPa) -Time for stress calculation : 0.348 (sec) +-Entropy*kb*T : -2.7584669981E-12 (Ha) +Fermi level : -1.7598418668E-01 (Ha) +RMS force : 1.9231908846E-03 (Ha/Bohr) +Maximum force : 2.5316898894E-03 (Ha/Bohr) +Time for force calculation : 0.398 (sec) +Maximum stress : 3.3486432973E-02 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 3.2461556087E+01 (GPa) +Time for stress calculation : 0.436 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 121.930 sec +Total walltime : 121.137 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic index 13bf67b6..204a67b8 100644 --- a/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic +++ b/tests/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055556420670785E+02 +Total free energy (Ha): -3.055556421103181E+02 Atomic forces (Ha/Bohr): - -1.1974131181E-04 2.0504797913E-03 -9.5617131771E-04 - 5.9622951073E-04 -5.5967604580E-04 5.2630692497E-04 - -1.9524172623E-03 -1.5546981172E-03 4.2986439275E-04 + -1.1962934680E-04 2.0505266538E-03 -9.5615501787E-04 + 5.9593557906E-04 -5.5955948477E-04 5.2628533670E-04 + -1.9513031278E-03 -1.5546967090E-03 4.2986968117E-04 Stress (Ha/Bohr): - 3.3471281111E-02 + 3.3486432973E-02 Stress equiv. to all periodic (GPa): - 1.4226096762E-01 + 1.4232536666E-01 diff --git a/tests/WSe2_cyclix/standard/WSe2_cyclix.refout b/tests/WSe2_cyclix/standard/WSe2_cyclix.refout index f63dab14..0bc4c348 100644 --- a/tests/WSe2_cyclix/standard/WSe2_cyclix.refout +++ b/tests/WSe2_cyclix/standard/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Jun 19, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Jun 21 23:24:19 2023 * +* Start time: Tue Sep 5 12:03:33 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -37,6 +37,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -48,8 +49,7 @@ OUTPUT_FILE: WSe2_cyclix/temp_run/WSe2_cyclix *************************************************************************** Cell *************************************************************************** -Volume: 1.0336846642E+03 (Bohr^3) -Density: 1.2002404759E+01 (amu/Bohr^3), 1.3449742417E+02 (g/cc) +Volume : 1.0336846642E+03 (Bohr^3) *************************************************************************** Parallelization *************************************************************************** @@ -73,12 +73,12 @@ Total number of electrons : 46 Atom type 1 (valence electrons) : W 14 Pseudopotential : ../psps/74_W_14_2.3_2.5_pbe_n_v1.0.psp8 Atomic mass : 183.84 -Pseudocharge radii of atom type 1 : 7.33 0.36 7.28 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.33 0.52 7.15 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : Se 16 Pseudopotential : ../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 Atomic mass : 78.971 -Pseudocharge radii of atom type 2 : 7.33 0.36 7.15 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.33 0.53 7.15 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.06 GB Estimated memory per processor : 65.31 MB @@ -86,46 +86,47 @@ Estimated memory per processor : 65.31 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0183254500E+02 7.639E-02 26.376 -2 -1.0183429881E+02 5.109E-02 7.124 -3 -1.0183502101E+02 3.743E-02 7.095 -4 -1.0183546549E+02 1.249E-02 6.990 -5 -1.0183544285E+02 1.356E-02 7.167 -6 -1.0183551626E+02 2.420E-03 7.178 -7 -1.0183552075E+02 3.921E-04 7.008 -8 -1.0183552092E+02 8.851E-05 6.684 -9 -1.0183552092E+02 2.840E-05 6.652 -10 -1.0183552094E+02 9.031E-06 6.560 -11 -1.0183552092E+02 7.436E-06 6.480 -12 -1.0183552094E+02 6.347E-07 6.469 +1 -1.0183254549E+02 7.613E-02 27.229 +2 -1.0183429867E+02 5.101E-02 7.144 +3 -1.0183502413E+02 3.712E-02 7.149 +4 -1.0183546552E+02 1.235E-02 7.108 +5 -1.0183544523E+02 1.337E-02 9.091 +6 -1.0183551633E+02 2.416E-03 10.378 +7 -1.0183552075E+02 3.882E-04 7.066 +8 -1.0183552093E+02 8.927E-05 6.673 +9 -1.0183552093E+02 2.839E-05 6.699 +10 -1.0183552094E+02 8.981E-06 7.334 +11 -1.0183552092E+02 7.418E-06 7.366 +12 -1.0183552094E+02 6.178E-07 7.352 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.0183552094E+02 (Ha/atom) -Total free energy : -3.0550656281E+02 (Ha) -Band structure energy : -6.1063552282E+01 (Ha) -Exchange correlation energy : -5.8895903220E+01 (Ha) +Total free energy : -3.0550656283E+02 (Ha) +Band structure energy : -6.1063578525E+01 (Ha) +Exchange correlation energy : -5.8895903012E+01 (Ha) Self and correction energy : -2.9306005079E+02 (Ha) --Entropy*kb*T : -3.1387016568E-11 (Ha) -Fermi level : -1.7844658961E-01 (Ha) -RMS force : 6.4467626623E-03 (Ha/Bohr) -Maximum force : 1.5323149809E-02 (Ha/Bohr) -Time for force calculation : 0.337 (sec) -Maximum stress : 5.9634208818E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.7809060038E+02 (GPa) -Time for stress calculation : 0.346 (sec) +-Entropy*kb*T : -1.0332736669E-12 (Ha) +Fermi level : -1.7486456952E-01 (Ha) +RMS force : 6.4467289927E-03 (Ha/Bohr) +Maximum force : 1.5322782852E-02 (Ha/Bohr) +Time for force calculation : 0.415 (sec) +Maximum stress : 5.9636521405E-01 (Ha/Bohr**2) +Maximum stress equiv. to periodic : 5.7811301847E+02 (GPa) +Time for stress calculation : 0.443 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 103.782 sec +Total walltime : 115.440 sec ___________________________________________________________________________ *************************************************************************** * Material Physics & Mechanics Group, Georgia Tech * * PI: Phanish Suryanarayana * -* Main Developers: Qimen Xu, Abhiraj Sharma * -* Collaborators: J.E. Pask (LLNL), A.J. Medford (GT), E. Chow (GT) * -* Acknowledgements: U.S. DOE (DE-SC0019410); U.S. NSF (1333500,1553212) * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * *************************************************************************** diff --git a/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic b/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic index 4312ce49..86ad756c 100644 --- a/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic +++ b/tests/WSe2_cyclix/standard/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055065628082552E+02 +Total free energy (Ha): -3.055065628300148E+02 Atomic forces (Ha/Bohr): - -1.9584353902E-04 2.0199566856E-03 -9.3410539739E-04 - -1.4854894965E-03 -8.3890942862E-04 5.1849118508E-04 - -1.5069919740E-02 -2.7429370983E-03 4.1561421231E-04 + -1.9631231365E-04 2.0197957296E-03 -9.3342235956E-04 + -1.4864255791E-03 -8.3883915724E-04 5.1817786556E-04 + -1.5069571202E-02 -2.7428580192E-03 4.1524449400E-04 Stress (Ha/Bohr): - 5.9634208818E-01 + 5.9636521405E-01 Stress equiv. to all periodic (GPa): - 2.5345968149E+00 + 2.5346951054E+00 diff --git a/tests/highT_Al/high_accuracy/highT_Al.refout b/tests/highT_Al/high_accuracy/highT_Al.refout index f2f7b1d3..3ac8215e 100644 --- a/tests/highT_Al/high_accuracy/highT_Al.refout +++ b/tests/highT_Al/high_accuracy/highT_Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sat Feb 18 16:01:52 2023 * +* Start time: Tue Sep 5 13:49:08 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_Al +OUTPUT_FILE: highT_Al/temp_run/highT_Al *************************************************************************** Cell *************************************************************************** @@ -71,12 +72,12 @@ NP_DOMAIN_PHI_PARAL: 2 2 2 Number of processors : 96 Mesh spacing : 0.518667 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_Al.out +Output printed to : highT_Al/temp_run/highT_Al.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 12 Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 9.34 9.34 9.34 (x, y, z dir) Number of atoms of type 1 : 4 @@ -86,13 +87,13 @@ Estimated memory per processor : 26.12 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.7678173683E+00 3.579E-02 1.282 -2 -3.7677849225E+00 2.726E-02 1.455 -3 -3.7677338158E+00 2.546E-03 1.416 -4 -3.7677335491E+00 1.914E-04 1.266 -5 -3.7677335477E+00 1.192E-04 1.420 -6 -3.7677335478E+00 1.296E-05 1.457 -7 -3.7677335486E+00 8.705E-07 1.224 +1 -3.7678173683E+00 3.579E-02 0.946 +2 -3.7677849225E+00 2.726E-02 1.427 +3 -3.7677338158E+00 2.546E-03 1.081 +4 -3.7677335491E+00 1.914E-04 1.202 +5 -3.7677335477E+00 1.192E-04 1.203 +6 -3.7677335478E+00 1.296E-05 1.433 +7 -3.7677335486E+00 8.705E-07 1.204 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -106,14 +107,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0555068794E-01 (Ha) RMS force : 7.9067929087E-02 (Ha/Bohr) Maximum force : 9.7320162609E-02 (Ha/Bohr) -Time for force calculation : 0.844 (sec) +Time for force calculation : 0.830 (sec) Pressure : 1.5826676235E+02 (GPa) Maximum stress : 1.6096289123E+02 (GPa) -Time for stress calculation : 0.070 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 10.599 sec +Total walltime : 9.507 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Al/standard/highT_Al.refout b/tests/highT_Al/standard/highT_Al.refout index 0a903e79..b50d1358 100644 --- a/tests/highT_Al/standard/highT_Al.refout +++ b/tests/highT_Al/standard/highT_Al.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sat Feb 18 16:02:48 2023 * +* Start time: Tue Sep 5 11:58:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_Al +OUTPUT_FILE: highT_Al/temp_run/highT_Al *************************************************************************** Cell *************************************************************************** @@ -71,12 +72,12 @@ NP_DOMAIN_PHI_PARAL: 2 2 2 Number of processors : 48 Mesh spacing : 0.518667 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_Al.out +Output printed to : highT_Al/temp_run/highT_Al.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 12 Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 Pseudocharge radii of atom type 1 : 9.34 9.34 9.34 (x, y, z dir) Number of atoms of type 1 : 4 @@ -87,12 +88,12 @@ Estimated memory per processor : 7.66 MB =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.7675352256E+00 3.563E-02 0.532 -2 -3.7675034088E+00 2.714E-02 0.282 -3 -3.7674536570E+00 2.540E-03 0.278 -4 -3.7674534873E+00 1.909E-04 0.265 -5 -3.7674534908E+00 1.185E-04 0.284 -6 -3.7674534905E+00 1.291E-05 0.266 -7 -3.7674534913E+00 8.666E-07 0.274 +2 -3.7675034088E+00 2.714E-02 0.270 +3 -3.7674536570E+00 2.540E-03 0.271 +4 -3.7674534873E+00 1.909E-04 0.276 +5 -3.7674534908E+00 1.185E-04 0.276 +6 -3.7674534905E+00 1.291E-05 0.269 +7 -3.7674534913E+00 8.666E-07 0.268 Total number of SCF: 7 ==================================================================== Energy and force calculation @@ -106,14 +107,14 @@ Self and correction energy : -1.2498608400E+01 (Ha) Fermi level : -1.0552823792E-01 (Ha) RMS force : 7.9250668711E-02 (Ha/Bohr) Maximum force : 9.7518632463E-02 (Ha/Bohr) -Time for force calculation : 0.316 (sec) +Time for force calculation : 0.315 (sec) Pressure : 1.5858633137E+02 (GPa) Maximum stress : 1.6128673898E+02 (GPa) -Time for stress calculation : 0.069 (sec) +Time for stress calculation : 0.068 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 2.637 sec +Total walltime : 2.600 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd index dedb7cbf..949bc939 100644 --- a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd +++ b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refaimd @@ -18,13 +18,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 86.99 +:MDTM: 89.54 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7531793886E+01 @@ -46,20 +47,33 @@ -7.6930540516E-03 -1.1539077231E-02 3.0430249904E-03 2.1736155289E-02 -1.5810042086E-03 -1.7775236561E-03 :F: - -4.9939218802E-01 3.3628876723E-01 6.0511449437E-01 - 5.2829577777E-01 -8.1018393594E-02 1.4986783940E-01 + -4.9939218802E-01 3.3628876723E-01 6.0511449436E-01 + 5.2829577777E-01 -8.1018393594E-02 1.4986783939E-01 5.5825601318E-01 -1.1384178197E-01 -8.4442954213E-02 - -2.5918628893E+00 4.8203799462E-02 1.3973551369E-02 + -2.5918628892E+00 4.8203799462E-02 1.3973551370E-02 2.0047032863E+00 -1.8963239113E-01 -6.8451293092E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1800015403E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7531793886E+01 0.0000000000E+00 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1371789784E+01 0.0000000000E+00 +:UENST: 9.4627259830E+00 0.0000000000E+00 +:TSENST: -3.0834515767E+01 0.0000000000E+00 +:AVGV: + 1.7938785089E-02 + 2.1865946387E-02 +:MAXV: + 2.7726753075E-02 + 2.1865946387E-02 :MIND: - 2.2775020504E+00 - 1.0000000000E+09 - 1.4297041754E+00 +B - B: 2.2775020504E+00 +C - C: 1.0000000000E+09 +B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 69.36 +:MDTM: 70.06 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7553049639E+01 @@ -81,20 +95,33 @@ -7.8673912133E-03 -1.1506598565E-02 3.0340457889E-03 2.1814470155E-02 -1.5985816234E-03 -1.8294096471E-03 :F: - -4.0215861647E-01 3.7193439748E-01 5.9332699378E-01 - 4.0099151861E-01 -7.9340422952E-02 3.4601353154E-01 - 4.1373462406E-01 1.3395394404E-01 -9.0491407810E-02 - -2.0778545291E+00 -3.4382640987E-02 -2.7459671912E-02 - 1.6652870029E+00 -3.9216527757E-01 -8.2138944560E-01 + -4.0215861648E-01 3.7193439747E-01 5.9332699378E-01 + 4.0099151861E-01 -7.9340422952E-02 3.4601353153E-01 + 4.1373462406E-01 1.3395394403E-01 -9.0491407810E-02 + -2.0778545291E+00 -3.4382640983E-02 -2.7459671911E-02 + 1.6652870029E+00 -3.9216527756E-01 -8.2138944560E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1758801397E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7542421762E+01 1.0627876651E-02 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1382417660E+01 1.0627876648E-02 +:UENST: 9.4532508609E+00 9.4751221196E-03 +:TSENST: -3.0835668521E+01 1.1527545450E-03 +:AVGV: + 1.7923406207E-02 + 2.1949335092E-02 +:MAXV: + 2.7638374306E-02 + 2.1949335092E-02 :MIND: - 2.2858880039E+00 - 1.0000000000E+09 - 1.4776681166E+00 +B - B: 2.2858880039E+00 +C - C: 1.0000000000E+09 +B - C: 1.4776681166E+00 :MDSTEP: 3 -:MDTM: 72.88 +:MDTM: 71.25 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7569064542E+01 @@ -110,26 +137,39 @@ 2.6909965479E-01 1.8310332144E+00 1.9119145475E+00 1.7772807382E+00 1.7326379023E+00 1.6990834817E+00 :V: - -1.4464840764E-02 9.5240619218E-04 6.4731129366E-03 + -1.4464840764E-02 9.5240619217E-04 6.4731129366E-03 2.0428833408E-03 2.5133904893E-02 -1.1124790936E-02 -3.8787326305E-03 -1.2784268973E-02 3.7300686602E-03 -8.0041709424E-03 -1.1488453423E-02 3.0241197605E-03 2.1882388422E-02 -1.6328277761E-03 -1.8929525950E-03 :F: - -3.0227738273E-01 4.0591157378E-01 5.8216851187E-01 - 2.7125184348E-01 -8.0549607939E-02 5.4150523375E-01 - 2.6864546135E-01 3.8319091742E-01 -1.0138892603E-01 - -1.5776626078E+00 -1.0483622652E-01 -5.8498485134E-02 - 1.3400426857E+00 -6.0371665675E-01 -9.6378633445E-01 + -3.0227738279E-01 4.0591157376E-01 5.8216851186E-01 + 2.7125184352E-01 -8.0549607917E-02 5.4150523373E-01 + 2.6864546139E-01 3.8319091737E-01 -1.0138892603E-01 + -1.5776626079E+00 -1.0483622650E-01 -5.8498485127E-02 + 1.3400426858E+00 -6.0371665671E-01 -9.6378633443E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1727716913E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7551302689E+01 1.5265742347E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1391298587E+01 1.5265742347E-02 +:UENST: 9.4453781235E+00 1.3557726475E-02 +:TSENST: -3.0836676710E+01 1.7084456198E-03 +:AVGV: + 1.7908206116E-02 + 2.2024720637E-02 +:MAXV: + 2.7561703882E-02 + 2.2024720637E-02 :MIND: - 2.2918771438E+00 - 1.0000000000E+09 - 1.5262990796E+00 +B - B: 2.2918771438E+00 +C - C: 1.0000000000E+09 +B - C: 1.5262990796E+00 :MDSTEP: 4 -:MDTM: 50.07 +:MDTM: 45.70 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7579823281E+01 @@ -149,22 +189,35 @@ 2.0572512396E-03 2.5091684255E-02 -1.1055700711E-02 -3.8568689885E-03 -1.2723809388E-02 3.7155912841E-03 -8.1046771939E-03 -1.1483701753E-02 3.0141443480E-03 - 2.1940960349E-02 -1.6841962248E-03 -1.9685370443E-03 + 2.1940960349E-02 -1.6841962247E-03 -1.9685370443E-03 :F: - -1.9993964161E-01 4.3852242661E-01 5.7206911861E-01 - 1.3983073035E-01 -8.6424512237E-02 7.3468293334E-01 - 1.2330036213E-01 6.3162013359E-01 -1.1927033833E-01 - -1.0876499363E+00 -1.6583612772E-01 -7.8364962499E-02 - 1.0244584854E+00 -8.1788192024E-01 -1.1091167511E+00 + -1.9993964164E-01 4.3852242661E-01 5.7206911861E-01 + 1.3983073037E-01 -8.6424512237E-02 7.3468293334E-01 + 1.2330036215E-01 6.3162013359E-01 -1.1927033833E-01 + -1.0876499363E+00 -1.6583612771E-01 -7.8364962505E-02 + 1.0244584854E+00 -8.1788192025E-01 -1.1091167511E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1706936115E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.5625000000E-02 +:TENST: -1.7558432837E+01 1.8091412223E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1398428735E+01 1.8091412221E-02 +:UENST: 9.4390928692E+00 1.6011627789E-02 +:TSENST: -3.0837521604E+01 2.0810155863E-03 +:AVGV: + 1.7892796464E-02 + 2.2093379010E-02 +:MAXV: + 2.7496425580E-02 + 2.2093379010E-02 :MIND: - 2.2979776870E+00 - 1.0000000000E+09 - 1.5754959830E+00 +B - B: 2.2979776870E+00 +C - C: 1.0000000000E+09 +B - C: 1.5754959830E+00 :MDSTEP: 5 -:MDTM: 39.95 +:MDTM: 39.40 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7585327938E+01 @@ -186,20 +239,33 @@ -8.1698129345E-03 -1.1491638623E-02 3.0050977870E-03 2.1990859631E-02 -1.7527116419E-03 -2.0563878623E-03 :F: - -9.5559160603E-02 4.6983537761E-01 5.6298536593E-01 - 7.8863029494E-03 -9.8841472781E-02 9.2429251748E-01 - -2.1620865392E-02 8.7729291703E-01 -1.4631123667E-01 - -6.0410711237E-01 -2.1951659873E-01 -8.5895856775E-02 - 7.1340083542E-01 -1.0287702231E+00 -1.2550707900E+00 + -9.5559160544E-02 4.6983537764E-01 5.6298536595E-01 + 7.8863029057E-03 -9.8841472790E-02 9.2429251748E-01 + -2.1620865442E-02 8.7729291705E-01 -1.4631123670E-01 + -6.0410711233E-01 -2.1951659876E-01 -8.5895856777E-02 + 7.1340083541E-01 -1.0287702231E+00 -1.2550707900E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1696249979E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.5625000000E-02 +:TENST: -1.7563811857E+01 1.9431283826E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1403807755E+01 1.9431283821E-02 +:UENST: 9.4343827007E+00 1.7141777330E-02 +:TSENST: -3.0838190456E+01 2.2921498957E-03 +:AVGV: + 1.7876921999E-02 + 2.2156232451E-02 +:MAXV: + 2.7442205875E-02 + 2.2156232451E-02 :MIND: - 2.3041048039E+00 - 1.0000000000E+09 - 1.6251638601E+00 +B - B: 2.3041048039E+00 +C - C: 1.0000000000E+09 +B - C: 1.6251638601E+00 :MDSTEP: 6 -:MDTM: 39.82 +:MDTM: 38.93 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7585533090E+01 @@ -221,20 +287,33 @@ -8.2000795635E-03 -1.1511781318E-02 2.9980671197E-03 2.2032402408E-02 -1.8379963578E-03 -2.1566072716E-03 :F: - 1.1378821898E-02 5.0003184248E-01 5.5475759758E-01 - -1.2432219828E-01 -1.1977072882E-01 1.1094606072E+00 - -1.6637416915E-01 1.1181621004E+00 -1.8447294727E-01 - -1.2252052693E-01 -2.6784694437E-01 -7.9824149091E-02 - 4.0183807246E-01 -1.2305762697E+00 -1.3999211085E+00 + 1.1378821835E-02 5.0003184246E-01 5.5475759757E-01 + -1.2432219823E-01 -1.1977072882E-01 1.1094606073E+00 + -1.6637416909E-01 1.1181621004E+00 -1.8447294726E-01 + -1.2252052700E-01 -2.6784694435E-01 -7.9824149093E-02 + 4.0183807249E-01 -1.2305762697E+00 -1.3999211085E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1695811341E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7567432063E+01 1.9498079370E-02 +:KENST: 3.8399958982E+00 4.2146848511E-08 +:FENST: -2.1407427961E+01 1.9498079365E-02 +:UENST: 9.4312512280E+00 1.7143445168E-02 +:TSENST: -3.0838679189E+01 2.3606337986E-03 +:AVGV: + 1.7860451236E-02 + 2.2213868223E-02 +:MAXV: + 2.7398713550E-02 + 2.2213868223E-02 :MIND: - 2.3101753017E+00 - 1.0000000000E+09 - 1.6752123269E+00 +B - B: 2.3101753017E+00 +C - C: 1.0000000000E+09 +B - C: 1.6752123269E+00 :MDSTEP: 7 -:MDTM: 40.39 +:MDTM: 39.03 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580383176E+01 @@ -256,20 +335,33 @@ -8.1955954141E-03 -1.1543867191E-02 2.9942592015E-03 2.2065571827E-02 -1.9392880250E-03 -2.2692195627E-03 :F: - 1.2044313052E-01 5.2937015648E-01 5.4750938172E-01 - -2.5552680881E-01 -1.5115460398E-01 1.2900151995E+00 - -3.1035568603E-01 1.3524068370E+00 -2.3621860217E-01 - 3.6052192881E-01 -3.1277944061E-01 -5.8833986798E-02 - 8.4917435506E-02 -1.4178429488E+00 -1.5424719923E+00 + 1.2044313056E-01 5.2937015650E-01 5.4750938174E-01 + -2.5552680884E-01 -1.5115460398E-01 1.2900151995E+00 + -3.1035568607E-01 1.3524068370E+00 -2.3621860218E-01 + 3.6052192886E-01 -3.1277944063E-01 -5.8833986812E-02 + 8.4917435494E-02 -1.4178429489E+00 -1.5424719923E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1705890144E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7569282222E+01 1.8611902145E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1409278120E+01 1.8611902145E-02 +:UENST: 9.4297151596E+00 1.6311632703E-02 +:TSENST: -3.0838993279E+01 2.3169861477E-03 +:AVGV: + 1.7843372524E-02 + 2.2266559131E-02 +:MAXV: + 2.7365610204E-02 + 2.2266559131E-02 :MIND: - 2.0582230748E+00 - 1.0000000000E+09 - 1.6188152335E+00 +B - B: 2.0582230748E+00 +C - C: 1.0000000000E+09 +B - C: 1.6188152335E+00 :MDSTEP: 8 -:MDTM: 39.74 +:MDTM: 48.83 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7569812523E+01 @@ -291,20 +383,33 @@ -8.1561137372E-03 -1.1587844639E-02 2.9950291418E-03 2.2090020683E-02 -2.0554567847E-03 -2.3942210312E-03 :F: - 2.3202795324E-01 5.5769681637E-01 5.4099708028E-01 - -3.8499813645E-01 -1.9468857572E-01 1.4662491721E+00 - -4.5354725688E-01 1.5780873821E+00 -3.0390412249E-01 - 8.4921055795E-01 -3.5589507568E-01 -2.1106419288E-02 - -2.4269311787E-01 -1.5852005471E+00 -1.6822357105E+00 + 2.3202795318E-01 5.5769681635E-01 5.4099708027E-01 + -3.8499813640E-01 -1.9468857572E-01 1.4662491720E+00 + -4.5354725683E-01 1.5780873821E+00 -3.0390412249E-01 + 8.4921055788E-01 -3.5589507566E-01 -2.1106419278E-02 + -2.4269311784E-01 -1.5852005471E+00 -1.6822357105E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1726451569E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.5625000000E-02 +:TENST: -1.7569348509E+01 1.7410723627E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1409344407E+01 1.7410723627E-02 +:UENST: 9.4297910086E+00 1.5259454864E-02 +:TSENST: -3.0839135416E+01 2.1997253199E-03 +:AVGV: + 1.7825797312E-02 + 2.2314260255E-02 +:MAXV: + 2.7342554826E-02 + 2.2314260255E-02 :MIND: - 1.7992452223E+00 - 1.0000000000E+09 - 1.5803594075E+00 +B - B: 1.7992452223E+00 +C - C: 1.0000000000E+09 +B - C: 1.5803594075E+00 :MDSTEP: 9 -:MDTM: 49.91 +:MDTM: 48.97 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7553722828E+01 @@ -321,25 +426,38 @@ 1.9957720813E+00 1.7141908765E+00 1.6775219221E+00 :V: -1.4486276651E-02 1.2060136188E-03 6.7669113849E-03 - 1.9850043514E-03 2.5115469636E-02 -1.0590455081E-02 + 1.9850043514E-03 2.5115469635E-02 -1.0590455081E-02 -3.9699008143E-03 -1.2250678382E-02 3.6335499883E-03 - -8.0810340025E-03 -1.1643881772E-02 3.0019008591E-03 + -8.0810340025E-03 -1.1643881772E-02 3.0019008590E-03 2.2105081483E-02 -2.1850309683E-03 -2.5316435465E-03 :F: - 3.4573761999E-01 5.8538322174E-01 5.3546518304E-01 - -5.1128802462E-01 -2.5225427901E-01 1.6394820783E+00 - -5.9528759618E-01 1.7939058913E+00 -3.9036762484E-01 - 1.3467285203E+00 -3.9916311538E-01 3.5023967307E-02 - -5.8589051946E-01 -1.7278717187E+00 -1.8196036038E+00 + 3.4573762004E-01 5.8538322177E-01 5.3546518306E-01 + -5.1128802466E-01 -2.5225427902E-01 1.6394820783E+00 + -5.9528759622E-01 1.7939058913E+00 -3.9036762484E-01 + 1.3467285203E+00 -3.9916311539E-01 3.5023967295E-02 + -5.8589051948E-01 -1.7278717187E+00 -1.8196036038E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1757864705E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 2.2097086912E-02 +:TENST: -1.7567612322E+01 1.7133784688E-02 +:KENST: 3.8399958982E+00 4.2146848511E-08 +:FENST: -2.1407608221E+01 1.7133784688E-02 +:UENST: 9.4315057888E+00 1.5182305537E-02 +:TSENST: -3.0839114009E+01 2.0748045037E-03 +:AVGV: + 1.7807963157E-02 + 2.2356614384E-02 +:MAXV: + 2.7329193111E-02 + 2.2356614384E-02 :MIND: - 1.7408279514E+00 - 1.0000000000E+09 - 1.5723905709E+00 +B - B: 1.7408279514E+00 +C - C: 1.0000000000E+09 +B - C: 1.5723905709E+00 :MDSTEP: 10 -:MDTM: 39.70 +:MDTM: 46.78 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7531959100E+01 @@ -361,15 +479,28 @@ -7.9694247801E-03 -1.1712367795E-02 3.0165952253E-03 2.2109772876E-02 -2.3262152654E-03 -2.6816211755E-03 :F: - 4.6183807930E-01 6.1217282230E-01 5.3071970276E-01 - -6.3333518681E-01 -3.2503328016E-01 1.8113748929E+00 - -7.3545896682E-01 1.9981290020E+00 -4.9825285660E-01 - 1.8565197515E+00 -4.4423435517E-01 1.1195068534E-01 - -9.4956367721E-01 -1.8410341890E+00 -1.9557924244E+00 + 4.6183807925E-01 6.1217282228E-01 5.3071970275E-01 + -6.3333518677E-01 -3.2503328015E-01 1.8113748929E+00 + -7.3545896678E-01 1.9981290020E+00 -4.9825285660E-01 + 1.8565197515E+00 -4.4423435515E-01 1.1195068535E-01 + -9.4956367718E-01 -1.8410341890E+00 -1.9557924244E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1800033708E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 2.4705294220E-02 +:TENST: -1.7564047000E+01 1.9457996449E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1404042898E+01 1.9457996446E-02 +:UENST: 9.4348951021E+00 1.7630631397E-02 +:TSENST: -3.0838938000E+01 2.0379265935E-03 +:AVGV: + 1.7790239155E-02 + 2.2392954834E-02 +:MAXV: + 2.7325142330E-02 + 2.2392954834E-02 :MIND: - 1.6833030945E+00 - 1.0000000000E+09 - 1.5662771000E+00 +B - B: 1.6833030945E+00 +C - C: 1.0000000000E+09 +B - C: 1.5662771000E+00 diff --git a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout index 78065f70..3121e41c 100644 --- a/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout +++ b/tests/highT_B4C_MD/high_accuracy/highT_B4C_MD.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Feb 16 16:12:53 2023 * +* Start time: Tue Sep 5 13:49:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -53,6 +53,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -63,7 +64,7 @@ PRINT_MDOUT: 1 PRINT_VELS: 1 PRINT_RESTART: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_B4C +OUTPUT_FILE: highT_B4C_MD/temp_run/highT_B4C_MD *************************************************************************** Cell *************************************************************************** @@ -84,18 +85,18 @@ NP_DOMAIN_PHI_PARAL: 4 4 4 Number of processors : 96 Mesh spacing : 0.117111 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_B4C.out -MD output printed to : highT_B4C.aimd +Output printed to : highT_B4C_MD/temp_run/highT_B4C_MD.out +MD output printed to : highT_B4C_MD/temp_run/highT_B4C_MD.aimd Total number of atom types : 2 Total number of atoms : 5 Total number of electrons : 16 Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 Atomic mass : 10.8135 Pseudocharge radii of atom type 1 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 Atomic mass : 12.0106 Pseudocharge radii of atom type 2 : 6.21 6.21 6.21 (x, y, z dir) Number of atoms of type 2 : 1 @@ -105,10 +106,10 @@ Estimated memory per processor : 42.63 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1379014064E+01 1.322E-01 21.993 -2 -2.1375127785E+01 9.229E-02 24.491 -3 -2.1371788838E+01 4.649E-03 12.439 -4 -2.1371789784E+01 2.095E-04 13.063 +1 -2.1379014064E+01 1.322E-01 20.094 +2 -2.1375127785E+01 9.229E-02 23.501 +3 -2.1371788838E+01 4.649E-03 19.160 +4 -2.1371789784E+01 2.095E-04 12.149 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -122,17 +123,17 @@ Self and correction energy : -4.9957785966E+01 (Ha) Fermi level : -1.3762265031E+00 (Ha) RMS force : 1.3407659197E+00 (Ha/Bohr) Maximum force : 2.5923487619E+00 (Ha/Bohr) -Time for force calculation : 13.486 (sec) +Time for force calculation : 13.100 (sec) Pressure : 4.1800015403E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 86.993 (sec) +Time for pressure calculation : 0.295 (sec) +MD step time : 89.544 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1393305252E+01 1.980E-02 19.297 -2 -2.1393165115E+01 1.372E-02 22.632 -3 -2.1393045537E+01 6.364E-04 12.561 +1 -2.1393305252E+01 1.980E-02 12.391 +2 -2.1393165115E+01 1.372E-02 22.208 +3 -2.1393045537E+01 6.364E-04 21.054 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -145,18 +146,18 @@ Self and correction energy : -4.9967145154E+01 (Ha) -Entropy*kb*T : -1.5418410638E+02 (Ha) Fermi level : -1.3751397249E+00 (Ha) RMS force : 1.1526794972E+00 (Ha/Bohr) -Maximum force : 2.0783203900E+00 (Ha/Bohr) -Time for force calculation : 13.632 (sec) +Maximum force : 2.0783203901E+00 (Ha/Bohr) +Time for force calculation : 13.175 (sec) Pressure : 4.1758801397E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 69.361 (sec) +Time for pressure calculation : 0.293 (sec) +MD step time : 70.060 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409325028E+01 1.990E-02 12.604 -2 -2.1409182880E+01 1.379E-02 22.666 -3 -2.1409060440E+01 6.389E-04 22.759 +1 -2.1409325028E+01 1.990E-02 12.215 +2 -2.1409182880E+01 1.379E-02 22.233 +3 -2.1409060440E+01 6.389E-04 22.347 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -170,16 +171,16 @@ Self and correction energy : -4.9974095453E+01 (Ha) Fermi level : -1.3742871186E+00 (Ha) RMS force : 1.0402026749E+00 (Ha/Bohr) Maximum force : 1.7575756882E+00 (Ha/Bohr) -Time for force calculation : 13.620 (sec) +Time for force calculation : 13.193 (sec) Pressure : 4.1727716913E+04 (GPa) -Time for pressure calculation : 0.286 (sec) -MD step time : 72.884 (sec) +Time for pressure calculation : 0.326 (sec) +MD step time : 71.255 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1419818014E+01 8.059E-04 12.530 -2 -2.1419819179E+01 5.688E-04 22.727 +1 -2.1419818014E+01 8.059E-04 19.026 +2 -2.1419819179E+01 5.688E-04 12.256 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -191,18 +192,18 @@ Exchange correlation energy : -1.1493153547E+01 (Ha) Self and correction energy : -4.9978867862E+01 (Ha) -Entropy*kb*T : -1.5420028143E+02 (Ha) Fermi level : -1.3736987624E+00 (Ha) -RMS force : 9.9510535184E-01 (Ha/Bohr) +RMS force : 9.9510535185E-01 (Ha/Bohr) Maximum force : 1.7171447206E+00 (Ha/Bohr) -Time for force calculation : 13.582 (sec) +Time for force calculation : 13.191 (sec) Pressure : 4.1706936115E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 50.071 (sec) +Time for pressure calculation : 0.319 (sec) +MD step time : 45.705 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1425319096E+01 7.826E-04 12.554 -2 -2.1425323836E+01 5.522E-04 12.566 +1 -2.1425319096E+01 7.826E-04 12.687 +2 -2.1425323836E+01 5.522E-04 12.256 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -216,16 +217,16 @@ Self and correction energy : -4.9981613710E+01 (Ha) Fermi level : -1.3733992825E+00 (Ha) RMS force : 9.9598577148E-01 (Ha/Bohr) Maximum force : 1.7727130653E+00 (Ha/Bohr) -Time for force calculation : 13.600 (sec) +Time for force calculation : 13.244 (sec) Pressure : 4.1696249979E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 39.947 (sec) +Time for pressure calculation : 0.293 (sec) +MD step time : 39.395 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1425527206E+01 7.562E-04 12.520 -2 -2.1425528988E+01 5.338E-04 12.515 +1 -2.1425527206E+01 7.562E-04 12.245 +2 -2.1425528988E+01 5.338E-04 12.257 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -238,17 +239,17 @@ Self and correction energy : -4.9982436253E+01 (Ha) -Entropy*kb*T : -1.5420561427E+02 (Ha) Fermi level : -1.3733901024E+00 (Ha) RMS force : 1.0454110439E+00 (Ha/Bohr) -Maximum force : 1.9067173104E+00 (Ha/Bohr) -Time for force calculation : 13.548 (sec) +Maximum force : 1.9067173105E+00 (Ha/Bohr) +Time for force calculation : 13.213 (sec) Pressure : 4.1695811341E+04 (GPa) -Time for pressure calculation : 0.292 (sec) -MD step time : 39.820 (sec) +Time for pressure calculation : 0.291 (sec) +MD step time : 38.934 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420376574E+01 8.088E-04 13.116 -2 -2.1420379074E+01 5.707E-04 12.491 +1 -2.1420376574E+01 8.088E-04 12.264 +2 -2.1420379074E+01 5.707E-04 12.306 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -262,16 +263,16 @@ Self and correction energy : -4.9981326108E+01 (Ha) Fermi level : -1.3736530643E+00 (Ha) RMS force : 1.2160081264E+00 (Ha/Bohr) Maximum force : 2.0968331945E+00 (Ha/Bohr) -Time for force calculation : 13.557 (sec) +Time for force calculation : 13.223 (sec) Pressure : 4.1705890144E+04 (GPa) -Time for pressure calculation : 0.286 (sec) -MD step time : 40.395 (sec) +Time for pressure calculation : 0.313 (sec) +MD step time : 39.029 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1409808652E+01 8.586E-04 12.510 -2 -2.1409808421E+01 6.059E-04 12.494 +1 -2.1409808652E+01 8.586E-04 12.249 +2 -2.1409808421E+01 6.059E-04 22.113 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -285,16 +286,16 @@ Self and correction energy : -4.9978309865E+01 (Ha) Fermi level : -1.3741928616E+00 (Ha) RMS force : 1.4508624753E+00 (Ha/Bohr) Maximum force : 2.3241509654E+00 (Ha/Bohr) -Time for force calculation : 13.504 (sec) +Time for force calculation : 13.244 (sec) Pressure : 4.1726451569E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 39.742 (sec) +Time for pressure calculation : 0.293 (sec) +MD step time : 48.826 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1393717624E+01 8.845E-04 12.474 -2 -2.1393718726E+01 6.243E-04 22.708 +1 -2.1393717624E+01 8.845E-04 12.246 +2 -2.1393718726E+01 6.243E-04 22.310 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -308,16 +309,16 @@ Self and correction energy : -4.9973545424E+01 (Ha) Fermi level : -1.3749877653E+00 (Ha) RMS force : 1.7026059565E+00 (Ha/Bohr) Maximum force : 2.5767742726E+00 (Ha/Bohr) -Time for force calculation : 13.492 (sec) +Time for force calculation : 13.200 (sec) Pressure : 4.1757864705E+04 (GPa) -Time for pressure calculation : 0.287 (sec) -MD step time : 49.909 (sec) +Time for pressure calculation : 0.293 (sec) +MD step time : 48.970 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1371956755E+01 8.896E-04 12.507 -2 -2.1371954998E+01 6.279E-04 12.501 +1 -2.1371956755E+01 8.896E-04 12.319 +2 -2.1371954998E+01 6.279E-04 19.999 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -330,15 +331,15 @@ Self and correction energy : -4.9967207246E+01 (Ha) -Entropy*kb*T : -1.5418676960E+02 (Ha) Fermi level : -1.3760249128E+00 (Ha) RMS force : 1.9653258726E+00 (Ha/Bohr) -Maximum force : 2.8488948857E+00 (Ha/Bohr) -Time for force calculation : 13.450 (sec) +Maximum force : 2.8488948856E+00 (Ha/Bohr) +Time for force calculation : 13.222 (sec) Pressure : 4.1800033708E+04 (GPa) -Time for pressure calculation : 0.286 (sec) -MD step time : 39.698 (sec) +Time for pressure calculation : 0.291 (sec) +MD step time : 46.777 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 528.946 sec +Total walltime : 538.604 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd b/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd index e178143b..078a4deb 100644 --- a/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd +++ b/tests/highT_B4C_MD/standard/highT_B4C_MD.refaimd @@ -18,13 +18,14 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 21.81 +:MDTM: 24.18 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7526652440E+01 @@ -47,19 +48,32 @@ 2.1736155289E-02 -1.5810042086E-03 -1.7775236561E-03 :F: -4.9988313396E-01 3.3662525124E-01 6.0572595789E-01 - 5.2882171294E-01 -8.1142492542E-02 1.5019852167E-01 - 5.5877303467E-01 -1.1380704839E-01 -8.4718707718E-02 + 5.2882171294E-01 -8.1142492543E-02 1.5019852167E-01 + 5.5877303468E-01 -1.1380704839E-01 -8.4718707718E-02 -2.5954350955E+00 4.8224150636E-02 1.3952895712E-02 2.0077234818E+00 -1.8989986095E-01 -6.8515866755E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1690661359E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7526652440E+01 0.0000000000E+00 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1366648338E+01 0.0000000000E+00 +:UENST: 9.4729900498E+00 0.0000000000E+00 +:TSENST: -3.0839638388E+01 0.0000000000E+00 +:AVGV: + 1.7938785089E-02 + 2.1865946387E-02 +:MAXV: + 2.7726753075E-02 + 2.1865946387E-02 :MIND: - 2.2775020504E+00 - 1.0000000000E+09 - 1.4297041754E+00 +B - B: 2.2775020504E+00 +C - C: 1.0000000000E+09 +B - C: 1.4297041754E+00 :MDSTEP: 2 -:MDTM: 17.45 +:MDTM: 17.28 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7547916082E+01 @@ -81,20 +95,33 @@ -7.8676155930E-03 -1.1506565657E-02 3.0340280018E-03 2.1814587496E-02 -1.5986004696E-03 -1.8294546499E-03 :F: - -4.0237237103E-01 3.7238973555E-01 5.9396175817E-01 - 4.0131141299E-01 -7.9624999074E-02 3.4657919605E-01 - 4.1406269374E-01 1.3426928781E-01 -9.0820518998E-02 - -2.0802356658E+00 -3.4501411015E-02 -2.7630330001E-02 + -4.0237237100E-01 3.7238973556E-01 5.9396175817E-01 + 4.0131141297E-01 -7.9624999086E-02 3.4657919605E-01 + 4.1406269373E-01 1.3426928782E-01 -9.0820519001E-02 + -2.0802356658E+00 -3.4501411016E-02 -2.7630330004E-02 1.6672339301E+00 -3.9253261327E-01 -8.2209010522E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1649637200E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7537284261E+01 1.0631821172E-02 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1377280159E+01 1.0631821167E-02 +:UENST: 9.4635018188E+00 9.4882310251E-03 +:TSENST: -3.0840781978E+01 1.1435901174E-03 +:AVGV: + 1.7923381244E-02 + 2.1949456836E-02 +:MAXV: + 2.7638257099E-02 + 2.1949456836E-02 :MIND: - 2.2858881752E+00 - 1.0000000000E+09 - 1.4776684539E+00 +B - B: 2.2858881752E+00 +C - C: 1.0000000000E+09 +B - C: 1.4776684539E+00 :MDSTEP: 3 -:MDTM: 17.40 +:MDTM: 17.24 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7563946904E+01 @@ -116,20 +143,33 @@ -8.0045446755E-03 -1.1488415653E-02 3.0240782734E-03 2.1882587247E-02 -1.6328751251E-03 -1.8930480243E-03 :F: - -3.0238234083E-01 4.0640324443E-01 5.8279139359E-01 - 2.7146886529E-01 -8.0898380252E-02 5.4223171743E-01 - 2.6886915992E-01 3.8372053127E-01 -1.0174220998E-01 - -1.5791672952E+00 -1.0504963895E-01 -5.8775652187E-02 + -3.0238234084E-01 4.0640324442E-01 5.8279139359E-01 + 2.7146886530E-01 -8.0898380242E-02 5.4223171743E-01 + 2.6886915993E-01 3.8372053128E-01 -1.0174220998E-01 + -1.5791672952E+00 -1.0504963896E-01 -5.8775652186E-02 1.3412116108E+00 -6.0417575650E-01 -9.6450524886E-01 :PRESIO: 1.0680750896E+04 :PRES: 4.1618663877E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7546171808E+01 1.5275276923E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1386167707E+01 1.5275276919E-02 +:UENST: 9.4556111792E+00 1.3584626316E-02 +:TSENST: -3.0841778886E+01 1.6910105259E-03 +:AVGV: + 1.7908163098E-02 + 2.2024929889E-02 +:MAXV: + 2.7561497332E-02 + 2.2024929889E-02 :MIND: - 2.2918776716E+00 - 1.0000000000E+09 - 1.5263002187E+00 +B - B: 2.2918776716E+00 +C - C: 1.0000000000E+09 +B - C: 1.5263002187E+00 :MDSTEP: 4 -:MDTM: 13.37 +:MDTM: 13.17 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7574710113E+01 @@ -151,20 +191,33 @@ -8.1051491717E-03 -1.1483676156E-02 3.0140755989E-03 2.1941215287E-02 -1.6842806142E-03 -1.9686865306E-03 :F: - -2.0013329420E-01 4.3897019014E-01 5.7265210041E-01 - 1.4005621950E-01 -8.6722410939E-02 7.3551649766E-01 + -2.0013329421E-01 4.3897019014E-01 5.7265210041E-01 + 1.4005621950E-01 -8.6722410939E-02 7.3551649767E-01 1.2351212707E-01 6.3230118005E-01 -1.1961080816E-01 - -1.0886412688E+00 -1.6611116061E-01 -7.8687080870E-02 + -1.0886412688E+00 -1.6611116061E-01 -7.8687080871E-02 1.0252062165E+00 -8.1843779864E-01 -1.1098707090E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1597989965E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7553306385E+01 1.8102682096E-02 +:KENST: 3.8399958982E+00 5.9604644775E-08 +:FENST: -2.1393302283E+01 1.8102682099E-02 +:UENST: 9.4493180078E+00 1.6038035191E-02 +:TSENST: -3.0842620291E+01 2.0660406256E-03 +:AVGV: + 1.7892739933E-02 + 2.2093651942E-02 +:MAXV: + 2.7496149797E-02 + 2.2093651942E-02 :MIND: - 2.2979786443E+00 - 1.0000000000E+09 - 1.5754982307E+00 +B - B: 2.2979786443E+00 +C - C: 1.0000000000E+09 +B - C: 1.5754982307E+00 :MDSTEP: 5 -:MDTM: 13.33 +:MDTM: 13.16 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580199565E+01 @@ -186,20 +239,33 @@ -8.1703503407E-03 -1.1491636277E-02 3.0050000478E-03 2.1991156885E-02 -1.7528416618E-03 -2.0565954938E-03 :F: - -9.5680571802E-02 4.7031285215E-01 5.6357584456E-01 - 8.0140525107E-03 -9.9157613790E-02 9.2522688558E-01 - -2.1507893701E-02 8.7813042125E-01 -1.4668073620E-01 - -6.0472399941E-01 -2.1985189839E-01 -8.6251451671E-02 + -9.5680571797E-02 4.7031285215E-01 5.6357584456E-01 + 8.0140525075E-03 -9.9157613791E-02 9.2522688558E-01 + -2.1507893705E-02 8.7813042125E-01 -1.4668073620E-01 + -6.0472399941E-01 -2.1985189839E-01 -8.6251451672E-02 7.1389841240E-01 -1.0294337612E+00 -1.2558705423E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1587390671E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7558685021E+01 1.9439253571E-02 +:KENST: 3.8399958982E+00 4.2146848511E-08 +:FENST: -2.1398680919E+01 1.9439253575E-02 +:UENST: 9.4446106979E+00 1.7158377650E-02 +:TSENST: -3.0843291617E+01 2.2841921635E-03 +:AVGV: + 1.7876853611E-02 + 2.2156557044E-02 +:MAXV: + 2.7441872854E-02 + 2.2156557044E-02 :MIND: - 2.3041061985E+00 - 1.0000000000E+09 - 1.6251674265E+00 +B - B: 2.3041061985E+00 +C - C: 1.0000000000E+09 +B - C: 1.6251674265E+00 :MDSTEP: 6 -:MDTM: 13.32 +:MDTM: 13.21 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7580403460E+01 @@ -218,23 +284,36 @@ -1.4470800406E-02 1.0646996654E-03 6.6022948431E-03 2.0571176897E-03 2.5055858590E-02 -1.0892240417E-02 -3.8575148830E-03 -1.2567071915E-02 3.6876573682E-03 - -8.2006525489E-03 -1.1511810988E-02 2.9979417811E-03 + -8.2006525488E-03 -1.1511810988E-02 2.9979417811E-03 2.2032733717E-02 -1.8381809756E-03 -2.1568780859E-03 :F: - 1.1376190267E-02 5.0050448467E-01 5.5530791440E-01 - -1.2433948175E-01 -1.2007936854E-01 1.1104295862E+00 - -1.6641436680E-01 1.1191146228E+00 -1.8481212149E-01 - -1.2269539317E-01 -2.6819522868E-01 -8.0147308542E-02 + 1.1376190262E-02 5.0050448466E-01 5.5530791440E-01 + -1.2433948174E-01 -1.2007936854E-01 1.1104295862E+00 + -1.6641436679E-01 1.1191146228E+00 -1.8481212149E-01 + -1.2269539318E-01 -2.6819522868E-01 -8.0147308542E-02 4.0207305145E-01 -1.2313445102E+00 -1.4007780706E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1586896984E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7562304761E+01 1.9504266169E-02 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1402300659E+01 1.9504266174E-02 +:UENST: 9.4414822929E+00 1.7154480243E-02 +:TSENST: -3.0843782952E+01 2.3569035503E-03 +:AVGV: + 1.7860370858E-02 + 2.2214238394E-02 +:MAXV: + 2.7398333602E-02 + 2.2214238394E-02 :MIND: - 2.3101770805E+00 - 1.0000000000E+09 - 1.6752173645E+00 +B - B: 2.3101770805E+00 +C - C: 1.0000000000E+09 +B - C: 1.6752173645E+00 :MDSTEP: 7 -:MDTM: 13.30 +:MDTM: 13.23 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7575269966E+01 @@ -256,20 +335,33 @@ -8.1961742057E-03 -1.1543936989E-02 2.9941081774E-03 2.2065928465E-02 -1.9395373705E-03 -2.2695610620E-03 :F: - 1.2054191730E-01 5.2989489583E-01 5.4809202904E-01 + 1.2054191730E-01 5.2989489583E-01 5.4809202905E-01 -2.5565056191E-01 -1.5146929538E-01 1.2910800019E+00 - -3.1050629678E-01 1.3534952345E+00 -2.3656023250E-01 - 3.6071853014E-01 -3.1317486521E-01 -5.9176012657E-02 - 8.4896411256E-02 -1.4187459698E+00 -1.5434357858E+00 + -3.1050629679E-01 1.3534952345E+00 -2.3656023250E-01 + 3.6071853014E-01 -3.1317486521E-01 -5.9176012658E-02 + 8.4896411255E-02 -1.4187459698E+00 -1.5434357858E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1596817987E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7564156933E+01 1.8618658645E-02 +:KENST: 3.8399958982E+00 0.0000000000E+00 +:FENST: -2.1404152831E+01 1.8618658647E-02 +:UENST: 9.4399437722E+00 1.6322959679E-02 +:TSENST: -3.0844096603E+01 2.3133713573E-03 +:AVGV: + 1.7843279990E-02 + 2.2266969072E-02 +:MAXV: + 2.7365193773E-02 + 2.2266969072E-02 :MIND: - 2.0582282922E+00 - 1.0000000000E+09 - 1.6188188914E+00 +B - B: 2.0582282922E+00 +C - C: 1.0000000000E+09 +B - C: 1.6188188914E+00 :MDSTEP: 8 -:MDTM: 13.26 +:MDTM: 13.14 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7564694574E+01 @@ -291,20 +383,33 @@ -8.1566644868E-03 -1.1587962831E-02 2.9948570927E-03 2.2090388657E-02 -2.0557812359E-03 -2.3946433930E-03 :F: - 2.3219676650E-01 5.5822472166E-01 5.4154078155E-01 - -3.8521816779E-01 -1.9497084334E-01 1.4673213465E+00 + 2.3219676650E-01 5.5822472166E-01 5.4154078154E-01 + -3.8521816778E-01 -1.9497084334E-01 1.4673213465E+00 -4.5379367776E-01 1.5792495303E+00 -3.0419065846E-01 - 8.4995169932E-01 -3.5629585594E-01 -2.1351968441E-02 - -2.4313662028E-01 -1.5862075527E+00 -1.6833195012E+00 + 8.4995169931E-01 -3.5629585594E-01 -2.1351968440E-02 + -2.4313662027E-01 -1.5862075527E+00 -1.6833195012E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1617181045E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 0.0000000000E+00 +:TENST: -1.7564224138E+01 1.7417068044E-02 +:KENST: 3.8399958982E+00 4.2146848511E-08 +:FENST: -2.1404220036E+01 1.7417068046E-02 +:UENST: 9.4400189264E+00 1.5270025317E-02 +:TSENST: -3.0844238962E+01 2.1964948204E-03 +:AVGV: + 1.7825693814E-02 + 2.2314699740E-02 +:MAXV: + 2.7342114882E-02 + 2.2314699740E-02 :MIND: - 1.7992516651E+00 - 1.0000000000E+09 - 1.5803636313E+00 +B - B: 1.7992516651E+00 +C - C: 1.0000000000E+09 +B - C: 1.5803636313E+00 :MDSTEP: 9 -:MDTM: 13.27 +:MDTM: 13.14 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7548590641E+01 @@ -326,20 +431,33 @@ -8.0815071882E-03 -1.1644059033E-02 3.0017177534E-03 2.2105435781E-02 -2.1854414436E-03 -2.5321610660E-03 :F: - 3.4602152875E-01 5.8594330082E-01 5.3604204044E-01 - -5.1161458812E-01 -2.5251364285E-01 1.6405940016E+00 - -5.9565357352E-01 1.7951863796E+00 -3.9062540804E-01 - 1.3482509586E+00 -3.9960703080E-01 3.4871399188E-02 + 3.4602152876E-01 5.8594330082E-01 5.3604204044E-01 + -5.1161458812E-01 -2.5251364286E-01 1.6405940016E+00 + -5.9565357353E-01 1.7951863796E+00 -3.9062540804E-01 + 1.3482509586E+00 -3.9960703081E-01 3.4871399187E-02 -5.8700432572E-01 -1.7290090067E+00 -1.8208820332E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1648338732E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7562487083E+01 1.7140219306E-02 +:KENST: 3.8399958982E+00 7.3000483000E-08 +:FENST: -2.1402482981E+01 1.7140219305E-02 +:UENST: 9.4417369550E+00 1.5194685469E-02 +:TSENST: -3.0844219936E+01 2.0715742938E-03 +:AVGV: + 1.7807852379E-02 + 2.2357063426E-02 +:MAXV: + 2.7328750526E-02 + 2.2357063426E-02 :MIND: - 1.7408361773E+00 - 1.0000000000E+09 - 1.5723963785E+00 +B - B: 1.7408361773E+00 +C - C: 1.0000000000E+09 +B - C: 1.5723963785E+00 :MDSTEP: 10 -:MDTM: 13.25 +:MDTM: 13.26 :TEL: 1000000 :TIO: 1010479 :TEN: -1.7526829825E+01 @@ -363,13 +481,26 @@ :F: 4.6219052742E-01 6.1270725681E-01 5.3122005181E-01 -6.3373018905E-01 -3.2527707217E-01 1.8124375686E+00 - -7.3592065983E-01 1.9994617596E+00 -4.9847113829E-01 - 1.8590554751E+00 -4.4469312620E-01 1.1203447730E-01 + -7.3592065982E-01 1.9994617596E+00 -4.9847113829E-01 + 1.8590554750E+00 -4.4469312620E-01 1.1203447730E-01 -9.5159515360E-01 -1.8421988180E+00 -1.9572209594E+00 :PRESIO: 1.0680750896E+04 :PRES: 4.1690208217E+04 :PRESIG: 1.3350938620E+04 +:TELST: 1.0000000000E+06 0.0000000000E+00 +:TIOST: 1.0104790000E+06 1.1048543456E-02 +:TENST: -1.7558921357E+01 1.9463761357E-02 +:KENST: 3.8399958982E+00 7.3000483000E-08 +:FENST: -2.1398917255E+01 1.9463761357E-02 +:UENST: 9.4451289472E+00 1.7644860979E-02 +:TSENST: -3.0844046202E+01 2.0332063562E-03 +:AVGV: + 1.7790128018E-02 + 2.2393381832E-02 +:MAXV: + 2.7324726110E-02 + 2.2393381832E-02 :MIND: - 1.6833132418E+00 - 1.0000000000E+09 - 1.5662848037E+00 +B - B: 1.6833132418E+00 +C - C: 1.0000000000E+09 +B - C: 1.5662848037E+00 diff --git a/tests/highT_B4C_MD/standard/highT_B4C_MD.refout b/tests/highT_B4C_MD/standard/highT_B4C_MD.refout index e0fa2194..a94bc409 100644 --- a/tests/highT_B4C_MD/standard/highT_B4C_MD.refout +++ b/tests/highT_B4C_MD/standard/highT_B4C_MD.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Feb 16 16:06:00 2023 * +* Start time: Tue Sep 5 11:58:50 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -52,6 +52,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -62,7 +63,7 @@ PRINT_MDOUT: 1 PRINT_VELS: 1 PRINT_RESTART: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_B4C +OUTPUT_FILE: highT_B4C_MD/temp_run/highT_B4C_MD *************************************************************************** Cell *************************************************************************** @@ -83,18 +84,18 @@ NP_DOMAIN_PHI_PARAL: 3 3 3 Number of processors : 48 Mesh spacing : 0.14905 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_B4C.out -MD output printed to : highT_B4C.aimd +Output printed to : highT_B4C_MD/temp_run/highT_B4C_MD.out +MD output printed to : highT_B4C_MD/temp_run/highT_B4C_MD.aimd Total number of atom types : 2 Total number of atoms : 5 Total number of electrons : 16 Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 Atomic mass : 10.8135 Pseudocharge radii of atom type 1 : 6.26 6.26 6.26 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 Atomic mass : 12.0106 Pseudocharge radii of atom type 2 : 6.26 6.26 6.26 (x, y, z dir) Number of atoms of type 2 : 1 @@ -104,10 +105,10 @@ Estimated memory per processor : 19.50 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1373875657E+01 1.322E-01 4.113 -2 -2.1369987867E+01 9.232E-02 4.138 -3 -2.1366651815E+01 4.649E-03 4.084 -4 -2.1366648338E+01 2.017E-04 4.088 +1 -2.1373875657E+01 1.322E-01 6.796 +2 -2.1369987867E+01 9.232E-02 4.035 +3 -2.1366651815E+01 4.649E-03 4.020 +4 -2.1366648338E+01 2.017E-04 3.998 Total number of SCF: 4 ==================================================================== Energy and force calculation @@ -121,17 +122,17 @@ Self and correction energy : -4.9956901044E+01 (Ha) Fermi level : -1.3755476424E+00 (Ha) RMS force : 1.3424951704E+00 (Ha/Bohr) Maximum force : 2.5959205664E+00 (Ha/Bohr) -Time for force calculation : 4.480 (sec) +Time for force calculation : 4.425 (sec) Pressure : 4.1690661359E+04 (GPa) -Time for pressure calculation : 0.336 (sec) -MD step time : 21.813 (sec) +Time for pressure calculation : 0.345 (sec) +MD step time : 24.180 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1388170636E+01 1.980E-02 4.065 -2 -2.1388031678E+01 1.372E-02 4.063 -3 -2.1387911980E+01 6.361E-04 4.063 +1 -2.1388170636E+01 1.980E-02 4.018 +2 -2.1388031678E+01 1.372E-02 4.013 +3 -2.1387911980E+01 6.361E-04 4.012 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -145,17 +146,17 @@ Self and correction energy : -4.9965997021E+01 (Ha) Fermi level : -1.3744614459E+00 (Ha) RMS force : 1.1539535050E+00 (Ha/Bohr) Maximum force : 2.0807052188E+00 (Ha/Bohr) -Time for force calculation : 4.461 (sec) +Time for force calculation : 4.432 (sec) Pressure : 4.1649637200E+04 (GPa) -Time for pressure calculation : 0.336 (sec) -MD step time : 17.451 (sec) +Time for pressure calculation : 0.343 (sec) +MD step time : 17.286 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404206314E+01 1.991E-02 4.058 -2 -2.1404065345E+01 1.380E-02 4.056 -3 -2.1403942802E+01 6.387E-04 4.056 +1 -2.1404206314E+01 1.991E-02 4.010 +2 -2.1404065345E+01 1.380E-02 4.009 +3 -2.1403942802E+01 6.387E-04 4.007 Total number of SCF: 3 ==================================================================== Energy and force calculation @@ -169,16 +170,16 @@ Self and correction energy : -4.9972742857E+01 (Ha) Fermi level : -1.3736138340E+00 (Ha) RMS force : 1.0412323451E+00 (Ha/Bohr) Maximum force : 1.7590188472E+00 (Ha/Bohr) -Time for force calculation : 4.449 (sec) +Time for force calculation : 4.436 (sec) Pressure : 4.1618663877E+04 (GPa) -Time for pressure calculation : 0.336 (sec) -MD step time : 17.405 (sec) +Time for pressure calculation : 0.343 (sec) +MD step time : 17.242 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1414703508E+01 8.096E-04 4.069 -2 -2.1414706012E+01 5.718E-04 4.065 +1 -2.1414703508E+01 8.096E-04 3.993 +2 -2.1414706012E+01 5.718E-04 3.994 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -192,16 +193,16 @@ Self and correction energy : -4.9977720762E+01 (Ha) Fermi level : -1.3730216611E+00 (Ha) RMS force : 9.9603505875E-01 (Ha/Bohr) Maximum force : 1.7183425757E+00 (Ha/Bohr) -Time for force calculation : 4.448 (sec) +Time for force calculation : 4.408 (sec) Pressure : 4.1597989965E+04 (GPa) -Time for pressure calculation : 0.336 (sec) -MD step time : 13.369 (sec) +Time for pressure calculation : 0.343 (sec) +MD step time : 13.175 (sec) =================================================================== Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420192869E+01 7.768E-04 4.048 -2 -2.1420195463E+01 5.476E-04 4.055 +1 -2.1420192869E+01 7.768E-04 3.989 +2 -2.1420195463E+01 5.476E-04 3.987 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -215,16 +216,16 @@ Self and correction energy : -4.9980747784E+01 (Ha) Fermi level : -1.3727157752E+00 (Ha) RMS force : 9.9688640644E-01 (Ha/Bohr) Maximum force : 1.7738646033E+00 (Ha/Bohr) -Time for force calculation : 4.441 (sec) +Time for force calculation : 4.407 (sec) Pressure : 4.1587390671E+04 (GPa) -Time for pressure calculation : 0.336 (sec) -MD step time : 13.330 (sec) +Time for pressure calculation : 0.344 (sec) +MD step time : 13.164 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1420396470E+01 7.656E-04 4.052 -2 -2.1420399358E+01 5.404E-04 4.050 +1 -2.1420396470E+01 7.656E-04 3.992 +2 -2.1420399358E+01 5.404E-04 3.997 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -238,16 +239,16 @@ Self and correction energy : -4.9981585879E+01 (Ha) Fermi level : -1.3727057444E+00 (Ha) RMS force : 1.0462795976E+00 (Ha/Bohr) Maximum force : 1.9078918325E+00 (Ha/Bohr) -Time for force calculation : 4.443 (sec) +Time for force calculation : 4.409 (sec) Pressure : 4.1586896984E+04 (GPa) -Time for pressure calculation : 0.329 (sec) -MD step time : 13.323 (sec) +Time for pressure calculation : 0.372 (sec) +MD step time : 13.209 (sec) =================================================================== Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1415263033E+01 8.031E-04 4.045 -2 -2.1415265864E+01 5.669E-04 4.043 +1 -2.1415263033E+01 8.031E-04 3.993 +2 -2.1415265864E+01 5.669E-04 4.042 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -261,16 +262,16 @@ Self and correction energy : -4.9980398384E+01 (Ha) Fermi level : -1.3729762033E+00 (Ha) RMS force : 1.2169658373E+00 (Ha/Bohr) Maximum force : 2.0981519374E+00 (Ha/Bohr) -Time for force calculation : 4.428 (sec) +Time for force calculation : 4.415 (sec) Pressure : 4.1596817987E+04 (GPa) -Time for pressure calculation : 0.329 (sec) -MD step time : 13.310 (sec) +Time for pressure calculation : 0.336 (sec) +MD step time : 13.228 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1404692093E+01 8.587E-04 4.035 -2 -2.1404690472E+01 6.062E-04 4.033 +1 -2.1404692093E+01 8.587E-04 3.989 +2 -2.1404690472E+01 6.062E-04 3.988 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -284,16 +285,16 @@ Self and correction energy : -4.9977374042E+01 (Ha) Fermi level : -1.3735179870E+00 (Ha) RMS force : 1.4519570648E+00 (Ha/Bohr) Maximum force : 2.3256685833E+00 (Ha/Bohr) -Time for force calculation : 4.412 (sec) +Time for force calculation : 4.393 (sec) Pressure : 4.1617181045E+04 (GPa) -Time for pressure calculation : 0.325 (sec) -MD step time : 13.259 (sec) +Time for pressure calculation : 0.332 (sec) +MD step time : 13.142 (sec) =================================================================== Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1388583143E+01 8.818E-04 4.038 -2 -2.1388586539E+01 6.220E-04 4.034 +1 -2.1388583143E+01 8.818E-04 3.970 +2 -2.1388586539E+01 6.220E-04 3.998 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -307,16 +308,16 @@ Self and correction energy : -4.9972621328E+01 (Ha) Fermi level : -1.3743106348E+00 (Ha) RMS force : 1.7039837203E+00 (Ha/Bohr) Maximum force : 2.5786930028E+00 (Ha/Bohr) -Time for force calculation : 4.413 (sec) +Time for force calculation : 4.377 (sec) Pressure : 4.1648338732E+04 (GPa) -Time for pressure calculation : 0.323 (sec) -MD step time : 13.271 (sec) +Time for pressure calculation : 0.328 (sec) +MD step time : 13.141 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.1366824343E+01 8.989E-04 4.030 -2 -2.1366825723E+01 6.340E-04 4.035 +1 -2.1366824343E+01 8.989E-04 3.966 +2 -2.1366825723E+01 6.340E-04 4.157 Total number of SCF: 2 ==================================================================== Energy and force calculation @@ -330,14 +331,14 @@ Self and correction energy : -4.9966221965E+01 (Ha) Fermi level : -1.3753530674E+00 (Ha) RMS force : 1.9670009400E+00 (Ha/Bohr) Maximum force : 2.8513056142E+00 (Ha/Bohr) -Time for force calculation : 4.409 (sec) +Time for force calculation : 4.372 (sec) Pressure : 4.1690208217E+04 (GPa) -Time for pressure calculation : 0.322 (sec) -MD step time : 13.248 (sec) +Time for pressure calculation : 0.328 (sec) +MD step time : 13.264 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 149.911 sec +Total walltime : 151.077 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_BN/high_accuracy/highT_BN.refout b/tests/highT_BN/high_accuracy/highT_BN.refout index b004aff3..61a16db6 100644 --- a/tests/highT_BN/high_accuracy/highT_BN.refout +++ b/tests/highT_BN/high_accuracy/highT_BN.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Feb 16 15:00:46 2023 * +* Start time: Tue Sep 5 13:58:20 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_BN +OUTPUT_FILE: highT_BN/temp_run/highT_BN *************************************************************************** Cell *************************************************************************** @@ -71,17 +72,17 @@ NP_DOMAIN_PHI_PARAL: 4 4 5 Number of processors : 96 Mesh spacing : 0.127386 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_BN.out +Output printed to : highT_BN/temp_run/highT_BN.out Total number of atom types : 2 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 Atomic mass : 10.8135 Pseudocharge radii of atom type 1 : 6.75 6.75 6.75 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : N 5 -Pseudopotential : ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 14.006855 Pseudocharge radii of atom type 2 : 6.75 6.75 6.75 (x, y, z dir) Number of atoms of type 2 : 2 @@ -91,14 +92,14 @@ Estimated memory per processor : 84.53 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6555999439E+01 2.853E-01 40.848 -2 -3.6504886137E+01 2.011E-01 41.670 -3 -3.6454017727E+01 1.102E-02 43.699 -4 -3.6454009367E+01 1.781E-03 43.886 -5 -3.6454010512E+01 6.188E-04 43.990 -6 -3.6454011876E+01 7.883E-06 43.946 -7 -3.6454011881E+01 3.524E-06 43.930 -8 -3.6454011889E+01 1.357E-07 43.765 +1 -3.6555999439E+01 2.853E-01 36.864 +2 -3.6504886137E+01 2.011E-01 41.655 +3 -3.6454017727E+01 1.102E-02 39.584 +4 -3.6454009367E+01 1.781E-03 25.419 +5 -3.6454010512E+01 6.188E-04 43.896 +6 -3.6454011876E+01 7.883E-06 25.298 +7 -3.6454011881E+01 3.524E-06 25.602 +8 -3.6454011889E+01 1.357E-07 25.549 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -112,14 +113,14 @@ Self and correction energy : -5.2980128274E+01 (Ha) Fermi level : -3.6270862370E+00 (Ha) RMS force : 3.0797104026E-01 (Ha/Bohr) Maximum force : 4.4713223381E-01 (Ha/Bohr) -Time for force calculation : 26.987 (sec) +Time for force calculation : 26.907 (sec) Pressure : 2.0883705916E+04 (GPa) Maximum stress : 2.1008207397E+04 (GPa) -Time for stress calculation : 0.171 (sec) +Time for stress calculation : 0.178 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 374.313 sec +Total walltime : 292.285 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_BN/high_accuracy/highT_BN.refstatic b/tests/highT_BN/high_accuracy/highT_BN.refstatic index f2b64979..2515eac9 100644 --- a/tests/highT_BN/high_accuracy/highT_BN.refstatic +++ b/tests/highT_BN/high_accuracy/highT_BN.refstatic @@ -7,7 +7,7 @@ Fractional coordinates of B: Fractional coordinates of N: 0.4900000000 0.0200000000 0.4700000000 0.4800000000 0.5000000000 0.0200000000 -Total free energy (Ha): -1.458160475565890E+02 +Total free energy (Ha): -1.458160475565892E+02 Atomic forces (Ha/Bohr): -1.6128317485E-01 1.9622835391E-02 -9.4983723345E-02 -2.2662906039E-01 -1.9604690978E-02 -1.4924382692E-02 @@ -15,5 +15,5 @@ Atomic forces (Ha/Bohr): 2.0702511218E-01 1.1454161334E-01 -2.8262615377E-01 Stress (GPa): -2.0681937293E+04 6.9366303229E+00 -1.2744144270E+01 - 6.9366303229E+00 -2.1008207397E+04 2.4197374138E+01 - -1.2744144270E+01 2.4197374138E+01 -2.0960973058E+04 + 6.9366303229E+00 -2.1008207397E+04 2.4197374139E+01 + -1.2744144270E+01 2.4197374139E+01 -2.0960973058E+04 diff --git a/tests/highT_BN/standard/highT_BN.refout b/tests/highT_BN/standard/highT_BN.refout index ea22b795..712750dd 100644 --- a/tests/highT_BN/standard/highT_BN.refout +++ b/tests/highT_BN/standard/highT_BN.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Thu Feb 16 14:50:15 2023 * +* Start time: Tue Sep 5 12:01:25 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_BN +OUTPUT_FILE: highT_BN/temp_run/highT_BN *************************************************************************** Cell *************************************************************************** @@ -71,17 +72,17 @@ NP_DOMAIN_PHI_PARAL: 3 4 4 Number of processors : 48 Mesh spacing : 0.146258 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_BN.out +Output printed to : highT_BN/temp_run/highT_BN.out Total number of atom types : 2 Total number of atoms : 4 Total number of electrons : 16 Atom type 1 (valence electrons) : B 3 -Pseudopotential : ../../../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/05_B_3_1.5_1.7_pbe_n_v1.0.psp8 Atomic mass : 10.8135 Pseudocharge radii of atom type 1 : 6.87 6.87 6.87 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : N 5 -Pseudopotential : ../../../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/07_N_5_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 14.006855 Pseudocharge radii of atom type 2 : 6.87 6.87 6.87 (x, y, z dir) Number of atoms of type 2 : 2 @@ -91,14 +92,14 @@ Estimated memory per processor : 15.99 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6551092844E+01 2.853E-01 3.454 -2 -3.6500014020E+01 2.011E-01 3.442 -3 -3.6449191538E+01 1.101E-02 3.438 -4 -3.6449179721E+01 1.868E-03 3.433 -5 -3.6449182395E+01 7.925E-04 3.462 -6 -3.6449184058E+01 9.342E-06 3.431 -7 -3.6449184066E+01 3.432E-06 3.426 -8 -3.6449184065E+01 1.784E-07 3.425 +1 -3.6551092844E+01 2.853E-01 3.397 +2 -3.6500014020E+01 2.011E-01 3.383 +3 -3.6449191538E+01 1.101E-02 3.390 +4 -3.6449179721E+01 1.868E-03 3.379 +5 -3.6449182395E+01 7.925E-04 3.378 +6 -3.6449184058E+01 9.342E-06 3.386 +7 -3.6449184066E+01 3.432E-06 3.377 +8 -3.6449184065E+01 1.784E-07 3.374 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -112,14 +113,14 @@ Self and correction energy : -5.2979845782E+01 (Ha) Fermi level : -3.6261731407E+00 (Ha) RMS force : 3.0835502410E-01 (Ha/Bohr) Maximum force : 4.4766917844E-01 (Ha/Bohr) -Time for force calculation : 3.806 (sec) +Time for force calculation : 3.769 (sec) Pressure : 2.0817843101E+04 (GPa) Maximum stress : 2.0942237669E+04 (GPa) -Time for stress calculation : 0.191 (sec) +Time for stress calculation : 0.188 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 31.955 sec +Total walltime : 31.457 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_BN/standard/highT_BN.refstatic b/tests/highT_BN/standard/highT_BN.refstatic index 6e27ab14..28cfc249 100644 --- a/tests/highT_BN/standard/highT_BN.refstatic +++ b/tests/highT_BN/standard/highT_BN.refstatic @@ -7,13 +7,13 @@ Fractional coordinates of B: Fractional coordinates of N: 0.4900000000 0.0200000000 0.4700000000 0.4800000000 0.5000000000 0.0200000000 -Total free energy (Ha): -1.457967362582912E+02 +Total free energy (Ha): -1.457967362582910E+02 Atomic forces (Ha/Bohr): -1.6150618038E-01 1.9665209037E-02 -9.5086795873E-02 -2.2693376497E-01 -1.9647323360E-02 -1.4981751182E-02 1.8111910120E-01 -1.1468521093E-01 3.9300237518E-01 2.0732084415E-01 1.1466732526E-01 -2.8293382813E-01 Stress (GPa): - -2.0616310876E+04 6.9369524909E+00 -1.2750175172E+01 - 6.9369524909E+00 -2.0942237669E+04 2.4186593090E+01 + -2.0616310876E+04 6.9369524908E+00 -1.2750175172E+01 + 6.9369524908E+00 -2.0942237669E+04 2.4186593090E+01 -1.2750175172E+01 2.4186593090E+01 -2.0894980758E+04 diff --git a/tests/highT_H/high_accuracy/highT_H.refout b/tests/highT_H/high_accuracy/highT_H.refout index a9eeab54..9c307c54 100644 --- a/tests/highT_H/high_accuracy/highT_H.refout +++ b/tests/highT_H/high_accuracy/highT_H.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Feb 17 17:02:03 2023 * +* Start time: Tue Sep 5 14:03:15 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_H +OUTPUT_FILE: highT_H/temp_run/highT_H *************************************************************************** Cell *************************************************************************** @@ -71,12 +72,12 @@ NP_DOMAIN_PHI_PARAL: 3 3 3 Number of processors : 96 Mesh spacing : 0.194697 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_H.out +Output printed to : highT_H/temp_run/highT_H.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 4 Atom type 1 (valence electrons) : H 1 -Pseudopotential : ../../../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.28 4.28 4.28 (x, y, z dir) Number of atoms of type 1 : 4 @@ -86,15 +87,15 @@ Estimated memory per processor : 20.48 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091358E+01 7.206E-01 2.018 -2 -1.2376467252E+01 5.448E-01 1.762 -3 -1.2360805172E+01 5.136E-02 1.754 -4 -1.2360716396E+01 8.004E-03 1.786 -5 -1.2360714768E+01 2.562E-03 1.821 -6 -1.2360714782E+01 1.308E-04 1.800 -7 -1.2360714781E+01 6.481E-05 1.769 -8 -1.2360714773E+01 8.681E-06 1.768 -9 -1.2360714776E+01 8.361E-07 1.774 +1 -1.2387091358E+01 7.206E-01 2.040 +2 -1.2376467252E+01 5.448E-01 3.296 +3 -1.2360805172E+01 5.136E-02 1.788 +4 -1.2360716396E+01 8.004E-03 1.759 +5 -1.2360714768E+01 2.562E-03 1.744 +6 -1.2360714782E+01 1.308E-04 1.742 +7 -1.2360714781E+01 6.481E-05 1.739 +8 -1.2360714773E+01 8.681E-06 1.741 +9 -1.2360714776E+01 8.361E-07 1.739 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -108,14 +109,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900217802E+00 (Ha) RMS force : 1.7511078344E+00 (Ha/Bohr) Maximum force : 3.4382252779E+00 (Ha/Bohr) -Time for force calculation : 1.846 (sec) +Time for force calculation : 1.839 (sec) Pressure : 3.9743299158E+03 (GPa) Maximum stress : 4.3008856188E+03 (GPa) -Time for stress calculation : 0.020 (sec) +Time for stress calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 18.389 sec +Total walltime : 19.584 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_H/high_accuracy/highT_H.refstatic b/tests/highT_H/high_accuracy/highT_H.refstatic index de5e4a92..36354380 100644 --- a/tests/highT_H/high_accuracy/highT_H.refstatic +++ b/tests/highT_H/high_accuracy/highT_H.refstatic @@ -6,7 +6,7 @@ Fractional coordinates of H: 0.1189264123 0.8950217584 0.4678485002 0.6409850544 0.3671479956 0.3816415475 0.1406627841 0.8624411810 0.3628673569 -Total free energy (Ha): -4.944285910340224E+01 +Total free energy (Ha): -4.944285910340226E+01 Atomic forces (Ha/Bohr): 2.3258249546E-02 2.8658495940E-01 4.2919664939E-01 -6.5180925074E-01 7.2356297317E-01 2.8257658643E+00 diff --git a/tests/highT_H/standard/highT_H.refout b/tests/highT_H/standard/highT_H.refout index a44aa1d6..39a244c6 100644 --- a/tests/highT_H/standard/highT_H.refout +++ b/tests/highT_H/standard/highT_H.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Feb 17 17:02:49 2023 * +* Start time: Tue Sep 5 12:01:59 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_H +OUTPUT_FILE: highT_H/temp_run/highT_H *************************************************************************** Cell *************************************************************************** @@ -71,12 +72,12 @@ NP_DOMAIN_PHI_PARAL: 3 3 3 Number of processors : 48 Mesh spacing : 0.194697 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_H.out +Output printed to : highT_H/temp_run/highT_H.out Total number of atom types : 1 Total number of atoms : 4 Total number of electrons : 4 Atom type 1 (valence electrons) : H 1 -Pseudopotential : ../../../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 +Pseudopotential : ../psps/01_H_1_1.0_1.0_pbe_v1.0.psp8 Atomic mass : 1.007975 Pseudocharge radii of atom type 1 : 4.28 4.28 4.28 (x, y, z dir) Number of atoms of type 1 : 4 @@ -86,15 +87,15 @@ Estimated memory per processor : 10.59 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.2387091473E+01 7.206E-01 1.390 -2 -1.2376467362E+01 5.448E-01 1.377 -3 -1.2360805272E+01 5.136E-02 1.357 -4 -1.2360716496E+01 8.004E-03 1.354 -5 -1.2360714868E+01 2.562E-03 1.356 -6 -1.2360714882E+01 1.308E-04 1.352 -7 -1.2360714881E+01 6.481E-05 1.353 -8 -1.2360714873E+01 8.681E-06 1.352 -9 -1.2360714876E+01 8.361E-07 1.372 +1 -1.2387091473E+01 7.206E-01 1.345 +2 -1.2376467362E+01 5.448E-01 1.345 +3 -1.2360805272E+01 5.136E-02 1.344 +4 -1.2360716496E+01 8.004E-03 1.342 +5 -1.2360714868E+01 2.562E-03 1.353 +6 -1.2360714882E+01 1.308E-04 1.340 +7 -1.2360714881E+01 6.481E-05 1.339 +8 -1.2360714873E+01 8.681E-06 1.340 +9 -1.2360714876E+01 8.361E-07 1.339 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -108,14 +109,14 @@ Self and correction energy : -5.6993875232E+00 (Ha) Fermi level : -9.1900206718E+00 (Ha) RMS force : 1.7511076746E+00 (Ha/Bohr) Maximum force : 3.4382249367E+00 (Ha/Bohr) -Time for force calculation : 1.398 (sec) +Time for force calculation : 1.399 (sec) Pressure : 3.9743214209E+03 (GPa) Maximum stress : 4.3008769149E+03 (GPa) -Time for stress calculation : 0.022 (sec) +Time for stress calculation : 0.019 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 13.815 sec +Total walltime : 13.581 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_H/standard/highT_H.refstatic b/tests/highT_H/standard/highT_H.refstatic index 378a28a0..d5155304 100644 --- a/tests/highT_H/standard/highT_H.refstatic +++ b/tests/highT_H/standard/highT_H.refstatic @@ -6,7 +6,7 @@ Fractional coordinates of H: 0.1189264123 0.8950217584 0.4678485002 0.6409850544 0.3671479956 0.3816415475 0.1406627841 0.8624411810 0.3628673569 -Total free energy (Ha): -4.944285950325638E+01 +Total free energy (Ha): -4.944285950325642E+01 Atomic forces (Ha/Bohr): 2.3258248030E-02 2.8658500476E-01 4.2919670235E-01 -6.5180918160E-01 7.2356284323E-01 2.8257655081E+00 diff --git a/tests/highT_O8/high_accuracy/highT_O8.refout b/tests/highT_O8/high_accuracy/highT_O8.refout index 214017b6..31d3036a 100644 --- a/tests/highT_O8/high_accuracy/highT_O8.refout +++ b/tests/highT_O8/high_accuracy/highT_O8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Feb 17 15:11:01 2023 * +* Start time: Tue Sep 5 14:03:37 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_O8 +OUTPUT_FILE: highT_O8/temp_run/highT_O8 *************************************************************************** Cell *************************************************************************** @@ -73,12 +74,12 @@ Mesh spacing in x-direction : 0.195348 (Bohr) Mesh spacing in y-direction : 0.199856 (Bohr) Mesh spacing in z-direction : 0.19957 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_O8.out +Output printed to : highT_O8/temp_run/highT_O8.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 48 Atom type 1 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 7.23 7.19 7.18 (x, y, z dir) Number of atoms of type 1 : 8 @@ -88,17 +89,17 @@ Estimated memory per processor : 86.63 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431028232E+01 8.139E-01 43.549 -2 -3.6069694561E+01 5.383E-01 40.476 -3 -3.5706632890E+01 7.763E-02 40.346 -4 -3.5703973399E+01 4.122E-02 40.430 -5 -3.5702367373E+01 1.016E-02 40.494 -6 -3.5702266283E+01 8.080E-04 40.529 -7 -3.5702267074E+01 6.972E-04 40.410 -8 -3.5702266064E+01 1.169E-04 40.351 -9 -3.5702266049E+01 1.575E-05 40.464 -10 -3.5702266057E+01 2.631E-06 40.302 -11 -3.5702266059E+01 5.518E-07 40.628 +1 -3.6431028232E+01 8.139E-01 40.532 +2 -3.6069694561E+01 5.383E-01 70.111 +3 -3.5706632890E+01 7.763E-02 40.032 +4 -3.5703973399E+01 4.122E-02 40.111 +5 -3.5702367373E+01 1.016E-02 40.094 +6 -3.5702266283E+01 8.080E-04 40.702 +7 -3.5702267074E+01 6.972E-04 40.053 +8 -3.5702266064E+01 1.169E-04 40.087 +9 -3.5702266049E+01 1.575E-05 40.099 +10 -3.5702266057E+01 2.631E-06 40.171 +11 -3.5702266059E+01 5.518E-07 40.087 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -112,14 +113,14 @@ Self and correction energy : -1.9211806104E+02 (Ha) Fermi level : -2.1308279459E+00 (Ha) RMS force : 2.7048587734E-01 (Ha/Bohr) Maximum force : 4.1425369763E-01 (Ha/Bohr) -Time for force calculation : 42.190 (sec) +Time for force calculation : 42.603 (sec) Pressure : 2.8905306084E+03 (GPa) Maximum stress : 2.9452136791E+03 (GPa) -Time for stress calculation : 0.064 (sec) +Time for stress calculation : 0.063 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 491.295 sec +Total walltime : 515.317 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_O8/high_accuracy/highT_O8.refstatic b/tests/highT_O8/high_accuracy/highT_O8.refstatic index dfb47215..d63824c3 100644 --- a/tests/highT_O8/high_accuracy/highT_O8.refstatic +++ b/tests/highT_O8/high_accuracy/highT_O8.refstatic @@ -10,16 +10,16 @@ Fractional coordinates of O: 0.5177000000 0.0149000000 0.5298000000 0.7387000000 0.2470000000 0.7247000000 0.5017000000 0.4750000000 0.9966000000 -Total free energy (Ha): -2.856181284738190E+02 +Total free energy (Ha): -2.856181284738184E+02 Atomic forces (Ha/Bohr): 4.3062193067E-02 1.4390891256E-01 8.5593376401E-02 -1.3378944605E-01 -2.5327954920E-01 -2.8015260295E-01 2.2422709401E-01 1.8085388577E-01 2.5485326280E-01 - -1.7529239737E-03 1.4716196039E-02 -1.3300218687E-01 + -1.7529239722E-03 1.4716196040E-02 -1.3300218688E-01 -6.6406433260E-02 -1.0689589735E-01 -8.9692642547E-02 -3.6402572064E-01 -1.2254144402E-01 -1.5516119106E-01 2.8870652569E-01 9.6821386438E-02 1.7144940546E-01 - 9.9787111520E-03 4.6416509758E-02 1.4611257877E-01 + 9.9787111507E-03 4.6416509759E-02 1.4611257877E-01 Stress (GPa): -2.9452136791E+03 -1.2730144950E+02 -3.4068226482E+01 -1.2730144950E+02 -2.9000791259E+03 -7.1783770389E+01 diff --git a/tests/highT_O8/standard/highT_O8.refout b/tests/highT_O8/standard/highT_O8.refout index 2fcf0d96..5d8f01a0 100644 --- a/tests/highT_O8/standard/highT_O8.refout +++ b/tests/highT_O8/standard/highT_O8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Fri Feb 17 15:21:53 2023 * +* Start time: Tue Sep 5 12:02:16 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_O8 +OUTPUT_FILE: highT_O8/temp_run/highT_O8 *************************************************************************** Cell *************************************************************************** @@ -73,12 +74,12 @@ Mesh spacing in x-direction : 0.248624 (Bohr) Mesh spacing in y-direction : 0.243575 (Bohr) Mesh spacing in z-direction : 0.246137 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_O8.out +Output printed to : highT_O8/temp_run/highT_O8.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 48 Atom type 1 (valence electrons) : O 6 -Pseudopotential : ../../../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/08_O_6_1.2_1.4_pbe_n_v1.0.psp8 Atomic mass : 15.9994 Pseudocharge radii of atom type 1 : 7.71 7.55 7.63 (x, y, z dir) Number of atoms of type 1 : 8 @@ -88,17 +89,17 @@ Estimated memory per processor : 11.16 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.6431328952E+01 8.137E-01 3.734 -2 -3.6070079276E+01 5.382E-01 3.696 -3 -3.5707125867E+01 7.764E-02 3.702 -4 -3.5704456579E+01 4.121E-02 3.697 -5 -3.5702856186E+01 1.016E-02 3.698 -6 -3.5702756533E+01 7.982E-04 3.697 -7 -3.5702757270E+01 6.947E-04 3.722 -8 -3.5702756362E+01 1.158E-04 3.726 -9 -3.5702756367E+01 1.605E-05 3.718 -10 -3.5702756352E+01 2.641E-06 3.722 -11 -3.5702756362E+01 5.468E-07 3.719 +1 -3.6431328952E+01 8.137E-01 3.687 +2 -3.6070079276E+01 5.382E-01 3.694 +3 -3.5707125867E+01 7.764E-02 3.712 +4 -3.5704456579E+01 4.121E-02 3.695 +5 -3.5702856186E+01 1.016E-02 3.702 +6 -3.5702756533E+01 7.982E-04 3.746 +7 -3.5702757270E+01 6.947E-04 3.695 +8 -3.5702756362E+01 1.158E-04 3.695 +9 -3.5702756367E+01 1.605E-05 3.966 +10 -3.5702756352E+01 2.641E-06 3.752 +11 -3.5702756362E+01 5.468E-07 3.697 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -112,14 +113,14 @@ Self and correction energy : -1.9211374193E+02 (Ha) Fermi level : -2.1308015706E+00 (Ha) RMS force : 2.7051090444E-01 (Ha/Bohr) Maximum force : 4.1428497544E-01 (Ha/Bohr) -Time for force calculation : 3.875 (sec) +Time for force calculation : 3.843 (sec) Pressure : 2.8921952173E+03 (GPa) Maximum stress : 2.9469321075E+03 (GPa) -Time for stress calculation : 0.078 (sec) +Time for stress calculation : 0.073 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 45.009 sec +Total walltime : 45.103 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_O8/standard/highT_O8.refstatic b/tests/highT_O8/standard/highT_O8.refstatic index 6447274f..e999909d 100644 --- a/tests/highT_O8/standard/highT_O8.refstatic +++ b/tests/highT_O8/standard/highT_O8.refstatic @@ -10,16 +10,16 @@ Fractional coordinates of O: 0.5177000000 0.0149000000 0.5298000000 0.7387000000 0.2470000000 0.7247000000 0.5017000000 0.4750000000 0.9966000000 -Total free energy (Ha): -2.856220508995208E+02 +Total free energy (Ha): -2.856220508995214E+02 Atomic forces (Ha/Bohr): 4.3087178077E-02 1.4393669292E-01 8.5657334071E-02 - -1.3385377825E-01 -2.5321204724E-01 -2.8022839151E-01 + -1.3385377825E-01 -2.5321204725E-01 -2.8022839150E-01 2.2431141476E-01 1.8079911573E-01 2.5487697224E-01 - -1.8455720756E-03 1.4772239828E-02 -1.3298241105E-01 - -6.6390904574E-02 -1.0691073778E-01 -8.9663467617E-02 + -1.8455720748E-03 1.4772239829E-02 -1.3298241105E-01 + -6.6390904574E-02 -1.0691073778E-01 -8.9663467616E-02 -3.6403511449E-01 -1.2259594926E-01 -1.5517960407E-01 2.8880810377E-01 9.6715806543E-02 1.7138777039E-01 - 9.9186727848E-03 4.6494879256E-02 1.4613179754E-01 + 9.9186727833E-03 4.6494879256E-02 1.4613179754E-01 Stress (GPa): -2.9469321075E+03 -1.2728380209E+02 -3.4060627997E+01 -1.2728380209E+02 -2.9017547077E+03 -7.1768278249E+01 diff --git a/tests/highT_Si8/high_accuracy/highT_Si8.refout b/tests/highT_Si8/high_accuracy/highT_Si8.refout index f88d34e5..4e27bd4d 100644 --- a/tests/highT_Si8/high_accuracy/highT_Si8.refout +++ b/tests/highT_Si8/high_accuracy/highT_Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sat Feb 18 17:23:35 2023 * +* Start time: Tue Sep 5 14:12:14 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_Si8 +OUTPUT_FILE: highT_Si8/temp_run/highT_Si8 *************************************************************************** Cell *************************************************************************** @@ -73,12 +74,12 @@ Mesh spacing in x-direction : 0.3429 (Bohr) Mesh spacing in y-direction : 0.349025 (Bohr) Mesh spacing in z-direction : 0.3429 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_Si8.out +Output printed to : highT_Si8/temp_run/highT_Si8.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 7.89 8.03 7.89 (x, y, z dir) Number of atoms of type 1 : 8 @@ -88,15 +89,15 @@ Estimated memory per processor : 38.97 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3123458066E+00 1.592E-01 20.096 -2 -9.3101186354E+00 1.229E-01 19.283 -3 -9.3063848359E+00 1.093E-02 19.573 -4 -9.3063819444E+00 2.686E-03 19.205 -5 -9.3063800774E+00 6.373E-04 10.087 -6 -9.3063800136E+00 9.255E-05 10.157 -7 -9.3063800099E+00 1.681E-05 10.173 -8 -9.3063800085E+00 9.013E-06 10.140 -9 -9.3063800122E+00 5.105E-07 10.166 +1 -9.3123458066E+00 1.592E-01 19.475 +2 -9.3101186354E+00 1.229E-01 19.467 +3 -9.3063848359E+00 1.093E-02 19.163 +4 -9.3063819444E+00 2.686E-03 19.247 +5 -9.3063800774E+00 6.373E-04 17.843 +6 -9.3063800136E+00 9.255E-05 10.062 +7 -9.3063800099E+00 1.681E-05 10.046 +8 -9.3063800085E+00 9.013E-06 10.049 +9 -9.3063800122E+00 5.105E-07 10.041 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -109,15 +110,15 @@ Self and correction energy : -5.7507649567E+01 (Ha) -Entropy*kb*T : -6.4680919390E+01 (Ha) Fermi level : -6.1060881993E-01 (Ha) RMS force : 1.1036058287E-01 (Ha/Bohr) -Maximum force : 2.5945540428E-01 (Ha/Bohr) -Time for force calculation : 10.582 (sec) +Maximum force : 2.5945540429E-01 (Ha/Bohr) +Time for force calculation : 10.590 (sec) Pressure : 4.5395908236E+02 (GPa) Maximum stress : 4.6261734953E+02 (GPa) -Time for stress calculation : 0.037 (sec) +Time for stress calculation : 0.032 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 139.855 sec +Total walltime : 146.314 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Si8/high_accuracy/highT_Si8.refstatic b/tests/highT_Si8/high_accuracy/highT_Si8.refstatic index f8979cdc..875f1b90 100644 --- a/tests/highT_Si8/high_accuracy/highT_Si8.refstatic +++ b/tests/highT_Si8/high_accuracy/highT_Si8.refstatic @@ -10,16 +10,16 @@ Fractional coordinates of Si: 0.5221000000 0.4858000000 0.0073000000 0.2251000000 0.2287000000 0.2411000000 0.4940000000 0.0218000000 0.5008000000 -Total free energy (Ha): -7.445104009792104E+01 +Total free energy (Ha): -7.445104009792095E+01 Atomic forces (Ha/Bohr): - 4.8458535420E-02 3.9605409724E-02 1.2100061031E-02 - -4.2549923863E-02 -1.2243596554E-02 5.6026673359E-03 + 4.8458535420E-02 3.9605409724E-02 1.2100061032E-02 + -4.2549923863E-02 -1.2243596553E-02 5.6026673360E-03 1.3778432301E-01 -1.9743832421E-02 -3.7830349226E-02 -1.6135268137E-01 -1.4841372070E-01 -1.3876522091E-01 - -4.8601365043E-03 5.3942102267E-02 3.7327120279E-02 - -3.9702171611E-02 -2.7229740275E-03 6.2722746649E-02 + -4.8601365045E-03 5.3942102267E-02 3.7327120279E-02 + -3.9702171611E-02 -2.7229740274E-03 6.2722746649E-02 9.9618245698E-02 1.2085088468E-01 8.2000994797E-02 - -3.7396190781E-02 -3.1274272969E-02 -2.3158019953E-02 + -3.7396190780E-02 -3.1274272969E-02 -2.3158019953E-02 Stress (GPa): -4.6261734953E+02 -2.7434624517E+00 -2.7521790974E+01 -2.7434624517E+00 -4.5349004346E+02 -3.1609842997E+01 diff --git a/tests/highT_Si8/standard/highT_Si8.refout b/tests/highT_Si8/standard/highT_Si8.refout index b4c420b5..e2656936 100644 --- a/tests/highT_Si8/standard/highT_Si8.refout +++ b/tests/highT_Si8/standard/highT_Si8.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Feb 16, 2023) * +* SPARC (version Aug 01, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sat Feb 18 20:30:42 2023 * +* Start time: Tue Sep 5 12:03:05 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -43,6 +43,7 @@ PULAY_FREQUENCY: 1 PULAY_RESTART: 0 REFERENCE_CUTOFF: 0.5 RHO_TRIGGER: 4 +NUM_CHEFSI: 1 FIX_RAND: 0 VERBOSITY: 1 PRINT_FORCES: 1 @@ -50,7 +51,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: highT_Si8 +OUTPUT_FILE: highT_Si8/temp_run/highT_Si8 *************************************************************************** Cell *************************************************************************** @@ -73,12 +74,12 @@ Mesh spacing in x-direction : 0.3429 (Bohr) Mesh spacing in y-direction : 0.349025 (Bohr) Mesh spacing in z-direction : 0.3429 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : highT_Si8.out +Output printed to : highT_Si8/temp_run/highT_Si8.out Total number of atom types : 1 Total number of atoms : 8 Total number of electrons : 32 Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 Pseudocharge radii of atom type 1 : 7.89 8.03 7.89 (x, y, z dir) Number of atoms of type 1 : 8 @@ -88,15 +89,15 @@ Estimated memory per processor : 10.47 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.3115768440E+00 1.593E-01 2.500 -2 -9.3093480564E+00 1.230E-01 2.451 -3 -9.3056105515E+00 1.095E-02 2.459 -4 -9.3056075838E+00 2.686E-03 2.457 -5 -9.3056056770E+00 6.378E-04 2.454 -6 -9.3056056212E+00 9.261E-05 2.455 -7 -9.3056056181E+00 1.679E-05 2.452 -8 -9.3056056163E+00 8.996E-06 2.453 -9 -9.3056056201E+00 5.086E-07 2.453 +1 -9.3115768440E+00 1.593E-01 2.440 +2 -9.3093480564E+00 1.230E-01 2.450 +3 -9.3056105515E+00 1.095E-02 2.427 +4 -9.3056075838E+00 2.686E-03 2.422 +5 -9.3056056770E+00 6.378E-04 2.423 +6 -9.3056056212E+00 9.261E-05 2.422 +7 -9.3056056181E+00 1.679E-05 2.420 +8 -9.3056056163E+00 8.996E-06 2.434 +9 -9.3056056201E+00 5.086E-07 2.425 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -110,14 +111,14 @@ Self and correction energy : -5.7507649567E+01 (Ha) Fermi level : -6.1043711328E-01 (Ha) RMS force : 1.1040415085E-01 (Ha/Bohr) Maximum force : 2.5948634218E-01 (Ha/Bohr) -Time for force calculation : 2.540 (sec) +Time for force calculation : 2.569 (sec) Pressure : 4.5423586968E+02 (GPa) Maximum stress : 4.6291180587E+02 (GPa) Time for stress calculation : 0.045 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 24.872 sec +Total walltime : 24.616 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/highT_Si8/standard/highT_Si8.refstatic b/tests/highT_Si8/standard/highT_Si8.refstatic index 4a6a913d..19ef6ade 100644 --- a/tests/highT_Si8/standard/highT_Si8.refstatic +++ b/tests/highT_Si8/standard/highT_Si8.refstatic @@ -10,16 +10,16 @@ Fractional coordinates of Si: 0.5221000000 0.4858000000 0.0073000000 0.2251000000 0.2287000000 0.2411000000 0.4940000000 0.0218000000 0.5008000000 -Total free energy (Ha): -7.444484496065058E+01 +Total free energy (Ha): -7.444484496065071E+01 Atomic forces (Ha/Bohr): 4.8501442535E-02 3.9647403086E-02 1.2076428801E-02 - -4.2586876701E-02 -1.2282714923E-02 5.6201812193E-03 + -4.2586876701E-02 -1.2282714922E-02 5.6201812195E-03 1.3785480604E-01 -1.9735650862E-02 -3.7846479803E-02 -1.6137203374E-01 -1.4844553818E-01 -1.3876653307E-01 - -4.8545872469E-03 5.3995177501E-02 3.7338389293E-02 - -3.9748832258E-02 -2.7455271516E-03 6.2747402379E-02 - 9.9632410679E-02 1.2087521315E-01 8.1976454950E-02 - -3.7426329307E-02 -3.1308362629E-02 -2.3145843768E-02 + -4.8545872471E-03 5.3995177501E-02 3.7338389293E-02 + -3.9748832258E-02 -2.7455271514E-03 6.2747402378E-02 + 9.9632410678E-02 1.2087521315E-01 8.1976454950E-02 + -3.7426329307E-02 -3.1308362630E-02 -2.3145843768E-02 Stress (GPa): -4.6291180587E+02 -2.7406743999E+00 -2.7523888958E+01 -2.7406743999E+00 -4.5374209041E+02 -3.1611896967E+01 diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index e8a7b4e6..b2bba07e 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -1,14 +1,14 @@ #!/bin/bash #SBATCH -J SPARC_testsuite #SBATCH -A hive-phanish6 # Account name -#SBATCH -p hive # Partition +#SBATCH -p hive-interact # Partition #SBATCH -N 2 --ntasks-per-node=24 #SBATCH --mem-per-cpu=7G -#SBATCH -t4:00:00 +#SBATCH -t1:00:00 cd $SLURM_SUBMIT_DIR -module reset -module load mkl +# module reset +# module load mkl echo $PWD