diff --git a/ChangeLog b/ChangeLog index 8d200781..0ad24f9a 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,14 @@ -Name -changes +-------------- +Aug 01, 2023 +Name: Boqin Zhang +Changes: (exchangeCorrelation.c, xc/mgga/, md.c) +1. Add rscan metaGGA functional +2. Remove vdWDFflag and mGGAflag. Replaced by ixc[2], ixc[3] +3. Fix the bug in calculating minimum distance in md.c + -------------- Jul 10, 2023 Name: Boqin Zhang diff --git a/doc/.LaTeX/System.tex b/doc/.LaTeX/System.tex index 0ea2db72..956b2fe2 100644 --- a/doc/.LaTeX/System.tex +++ b/doc/.LaTeX/System.tex @@ -329,13 +329,13 @@ Choice of exchange-correlation functional. Options are \texttt{LDA\_PW} (Perdew-Wang LDA), \texttt{LDA\_PZ} (Purdew-Zunger LDA), \texttt{GGA\_PBE} (PBE GGA), \texttt{GGA\_RPBE} (revised PBE GGA), and \texttt{GGA\_PBEsol} (PBE GGA revised for solids), \texttt{PBE0}, \texttt{HF} (Hartree-Fock), \texttt{HSE}, -\texttt{vdWDF1} (van der Waals Density Functional developed by Dion et al.), \texttt{vdWDF2} (vdW Density Functional modified by Lee et al), and \texttt{SCAN} (SCAN metaGGA), and \texttt{R2SCAN} (r2SCAN metaGGA). +\texttt{vdWDF1} (van der Waals Density Functional developed by Dion et al.), \texttt{vdWDF2} (vdW Density Functional modified by Lee et al), \texttt{SCAN} (SCAN metaGGA), \texttt{RSCAN} (rSCAN metaGGA), and \texttt{R2SCAN} (r2SCAN metaGGA). \end{block} \begin{block}{Remark} For spin-polarized calculation (\hyperlink{SPIN_TYP}{\texttt{SPIN\_TYP}} = 1), \texttt{LDA\_PZ} is not available. -Currently SCAN and R2SCAN does not support nonlinear core correction pseudopotential. +Currently SCAN, RSCAN and R2SCAN does not support nonlinear core correction pseudopotential. \end{block} \end{frame} diff --git a/doc/Manual.pdf b/doc/Manual.pdf index a0db08c2..3df2042a 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/src/electronicGroundState.c b/src/electronicGroundState.c index 6c5e3033..e2daac12 100644 --- a/src/electronicGroundState.c +++ b/src/electronicGroundState.c @@ -123,7 +123,7 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { if (pSPARC->d3Flag == 1) { fprintf(output_fp,"DFT-D3 correction :%18.10E (Ha)\n", pSPARC->d3Energy[0]); } - if (pSPARC->vdWDFFlag != 0) { + if (pSPARC->ixc[3] != 0) { fprintf(output_fp,"vdWDF energy :%18.10E (Ha)\n", pSPARC->vdWDFenergy); } fclose(output_fp); diff --git a/src/energy.c b/src/energy.c index f89ffa7e..2114a28b 100644 --- a/src/energy.c +++ b/src/energy.c @@ -90,7 +90,7 @@ void Calculate_Free_Energy(SPARC_OBJ *pSPARC, double *electronDens) E2 *= 0.5 * pSPARC->dV; E3 *= pSPARC->dV; - if (pSPARC->mGGAflag == 1) { + if (pSPARC->ixc[2]) { double Emgga; if (pSPARC->spin_typ == 0) VectorDotProduct(pSPARC->KineticTauPhiDomain, pSPARC->vxcMGGA3, pSPARC->Nd_d, &Emgga, pSPARC->dmcomm_phi); diff --git a/src/exchangeCorrelation.c b/src/exchangeCorrelation.c index b73efd6b..6d2c526d 100644 --- a/src/exchangeCorrelation.c +++ b/src/exchangeCorrelation.c @@ -24,6 +24,7 @@ #include "vdWDFnonlinearCorre.h" #include "mGGAtauTransferTauVxc.h" #include "mGGAscan.h" +#include "mGGArscan.h" #include "mGGAr2scan.h" /** @@ -99,6 +100,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) case 4: scanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); break; + case 5: + rscanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); + break; case 6: r2scanx(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); break; @@ -131,6 +135,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) case 4: scanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); break; + case 5: + rscanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); + break; case 6: r2scanc(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); break; @@ -175,7 +182,7 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) } } - if (pSPARC->ixc[3]) + if (pSPARC->ixc[3] != 0) Calculate_nonLinearCorr_E_V_vdWDF(pSPARC, rho); if (pSPARC->isgradient) { @@ -255,6 +262,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) case 4: scanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); break; + case 5: + rscanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); + break; case 6: r2scanx_spin(DMnd, rho, sigma, tau, ex, vx, v2x, v3x); break; @@ -287,6 +297,9 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) case 4: scanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); break; + case 5: + rscanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); + break; case 6: r2scanc_spin(DMnd, rho, sigma, tau, ec, vc, v2c, v3c); break; @@ -398,7 +411,12 @@ void Calculate_Vxc(SPARC_OBJ *pSPARC) pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0; pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0; } - else if (strcmpi(pSPARC->XC, "R2SCAN") == 0) { + else if (strcmpi(pSPARC->XC, "RSCAN") == 0) { + pSPARC->ixc[0] = 5; pSPARC->ixc[1] = 5; + pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0; + pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0; + } + else { pSPARC->ixc[0] = 6; pSPARC->ixc[1] = 6; pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0; pSPARC->xcoption[0] = 0; pSPARC->xcoption[1] = 0; diff --git a/src/finalization.c b/src/finalization.c index cf76c9c6..d5b14490 100644 --- a/src/finalization.c +++ b/src/finalization.c @@ -313,10 +313,10 @@ void Free_SPARC(SPARC_OBJ *pSPARC) { if (pSPARC->d3Flag == 1) { free_D3_coefficients(pSPARC); // this function is moved from electronicGroundState.c } - if (pSPARC->vdWDFFlag != 0){ + if (pSPARC->ixc[3] != 0){ vdWDF_free(pSPARC); } - if(pSPARC->mGGAflag == 1) { + if(pSPARC->ixc[2] == 1) { free_MGGA(pSPARC); } diff --git a/src/hamiltonianVecRoutines.c b/src/hamiltonianVecRoutines.c index 5407d2ab..48360f6a 100644 --- a/src/hamiltonianVecRoutines.c +++ b/src/hamiltonianVecRoutines.c @@ -90,7 +90,7 @@ void Hamiltonian_vectors_mult( } // adding metaGGA term - if(pSPARC->mGGAflag == 1 && pSPARC->countPotentialCalculate > 1) { + if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) { int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; int sg = pSPARC->spin_start_indx + spin; @@ -192,7 +192,7 @@ void Hamiltonian_vectors_mult_kpt( #endif // adding metaGGA term - if(pSPARC->mGGAflag == 1 && pSPARC->countPotentialCalculate > 1) { + if(pSPARC->ixc[2] && pSPARC->countPotentialCalculate > 1) { int Lanczos_flag = (comm == pSPARC->kptcomm_topo) ? 1 : 0; int sg = pSPARC->spin_start_indx + spin; diff --git a/src/include/isddft.h b/src/include/isddft.h index dad2535b..9e98fd00 100644 --- a/src/include/isddft.h +++ b/src/include/isddft.h @@ -764,7 +764,6 @@ typedef struct _SPARC_OBJ{ double d3Sigma[9]; // stress of cell caused by d3 // vdW-DF1 and vdW-DF2 - int vdWDFFlag; int vdWDFnrpoints; int vdWDFnqs; double *vdWDFecLinear; @@ -805,7 +804,6 @@ typedef struct _SPARC_OBJ{ int countPotentialCalculate; // for helping output variables in 1st step, to be deleted in the future /* metaGGA functionals (SCAN) */ - int mGGAflag; double *KineticTauPhiDomain; double *vxcMGGA1; // d(n\epsilon)/dn, in dmcomm_phi double *vxcMGGA2; // d(n\epsilon)/d|grad n|, in dmcomm_phi diff --git a/src/initialization.c b/src/initialization.c index c692f172..d3476fe4 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -337,13 +337,13 @@ void Initialize(SPARC_OBJ *pSPARC, int argc, char *argv[]) { } // initialize vdW-DF - if (pSPARC->vdWDFFlag != 0) { + if (pSPARC->ixc[3] != 0) { vdWDF_initial_read_kernel(pSPARC); // read kernel function and 2nd derivative of spline functions // printf("rank %d, d2 of kernel function vdWDFd2Phidk2[2][4]=%.9e\n", rank, pSPARC->vdWDFd2Phidk2[2][4]); // to verify it } // initialize metaGGA - if(pSPARC->mGGAflag == 1) { + if(pSPARC->ixc[2]) { initialize_MGGA(pSPARC); } @@ -1246,21 +1246,11 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->NLCC_flag = NLCC_flag; // check if exchange-correlation functional is metaGGA - pSPARC->mGGAflag = 0; - if ((strcmpi(pSPARC->XC, "SCAN") == 0) || (strcmpi(pSPARC->XC, "R2SCAN") == 0)) { // it can be expand, such as adding r2SCAN + if (pSPARC->ixc[2]) { // it can be expand, such as adding r2SCAN if (pSPARC->NLCC_flag) { - if (!rank) printf("\nERROR: currently SCAN and R2SCAN functional does not support applying NLCC pseudopotential!\n"); + if (!rank) printf("\nERROR: currently SCAN, RSCAN and R2SCAN functional does not support applying NLCC pseudopotential!\n"); exit(EXIT_FAILURE); } - pSPARC->mGGAflag = 1; - } - // check if exchange-correlation functional is vdW-DF1 or vdW-DF2 - pSPARC->vdWDFFlag = 0; - if (strcmpi(pSPARC->XC,"vdWDF1") == 0) { - pSPARC->vdWDFFlag = 1; - } - if (strcmpi(pSPARC->XC,"vdWDF2") == 0) { - pSPARC->vdWDFFlag = 2; } // initialize energy values @@ -2220,7 +2210,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { && fabs(pSPARC->k3[0]) < TEMP_TOL && pSPARC->SOC_Flag == 0); - if (pSPARC->vdWDFFlag != 0){ + if (pSPARC->ixc[3] != 0){ if ((pSPARC->BCx)||(pSPARC->BCy)||(pSPARC->BCz)) { if (rank == 0) printf(RED "ERROR: vdW-DF does not support Dirichlet boundary condition!\n" RESET); @@ -2229,7 +2219,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } #if !defined(USE_MKL) && !defined(USE_FFTW) - if (pSPARC->vdWDFFlag != 0){ + if (pSPARC->ixc[3] != 0){ if (rank == 0) printf(RED "ERROR: To use vdW-DF, please turn on MKL or FFTW in makefile!\n" "Or you can stop using vdW-DF by setting other exchange-correlation functionals.\n" RESET); @@ -2242,7 +2232,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } #endif // #if !defined(USE_MKL) && !defined(USE_FFTW) - if (pSPARC->mGGAflag == 1) { + if (pSPARC->ixc[2]) { // if (pSPARC->spin_typ != 0) { // if (rank == 0) // printf(RED "ERROR: currently SCAN does not support spin polarization!\n" RESET); @@ -2336,7 +2326,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // constraints on SOC if (pSPARC->SOC_Flag == 1) { - if (pSPARC->usefock || pSPARC->mGGAflag || pSPARC->SQFlag) { + if (pSPARC->usefock || pSPARC->ixc[2] || pSPARC->SQFlag) { if (rank == 0) printf(RED "ERROR: Hybrid functional, SCAN and SQ are not supported in this version of spin-orbit coupling implementation.\n" RESET); exit(EXIT_FAILURE); @@ -2349,7 +2339,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } if (pSPARC->CyclixFlag == 1) { - if (pSPARC->usefock || pSPARC->SQFlag || pSPARC->mGGAflag) { + if (pSPARC->usefock || pSPARC->SQFlag || pSPARC->ixc[2]) { if (rank == 0) printf(RED "ERROR: Hybrid functional, SQ, SCAN are not supported in this version of Cyclix implementation.\n" RESET); exit(EXIT_FAILURE); @@ -2379,7 +2369,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { exit(EXIT_FAILURE); } - if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->mGGAflag) { + if (pSPARC->SOC_Flag || pSPARC->usefock || pSPARC->ixc[2]) { if (!rank) printf(RED "ERROR: Hybrid functional, spin-orbit coupling, and SCAN are not supported in this version of SQ implementation." RESET); exit(EXIT_FAILURE); @@ -3177,7 +3167,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Jul 10, 2023) *\n"); + fprintf(output_fp,"* SPARC (version Aug 01, 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); @@ -3980,6 +3970,8 @@ Exchange Correlation Meta-GGA: "nom" none imeta=0 "scan" SCAN-Meta-GGA imeta=1 + "rscan" rSCAN-Meta-GGA imeta=1 + "r2scan" r2SCAN-Meta-GGA imeta=1 van der Waals "nov" none ivdw=0 "vdw1" vdW-DF1 ivdw=1 @@ -4052,6 +4044,11 @@ void xc_decomposition(SPARC_OBJ *pSPARC) pSPARC->ixc[0] = 4; pSPARC->ixc[1] = 4; pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0; pSPARC->isgradient = 1; + } else if (strcmpi(pSPARC->XC, "RSCAN") == 0) { + xc = -493494; + pSPARC->ixc[0] = 5; pSPARC->ixc[1] = 5; + pSPARC->ixc[2] = 1; pSPARC->ixc[3] = 0; + pSPARC->isgradient = 1; } else if (strcmpi(pSPARC->XC, "R2SCAN") == 0) { xc = -497498; pSPARC->ixc[0] = 6; pSPARC->ixc[1] = 6; diff --git a/src/makefile b/src/makefile index 9efdc7a0..b227a95f 100644 --- a/src/makefile +++ b/src/makefile @@ -89,8 +89,9 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o xc/vdW/vdWDF/vdWDFinitialization.o xc/vdW/vdWDF/vdWDFfinalization.o \ xc/vdW/vdWDF/vdWDFnonlinearCorre.o xc/vdW/vdWDF/vdWDFreadKernel.o \ xc/vdW/vdWDF/vdWDFstress.o xc/vdW/vdWDF/vdWDFparallelization.o \ - xc/mgga/mGGAscan.o xc/mgga/mGGAr2scan.o xc/mgga/mGGAhamiltonianTerm.o xc/mgga/mGGAstress.o \ + xc/mgga/mGGAscan.o xc/mgga/mGGArscan.o xc/mgga/mGGAr2scan.o xc/mgga/mGGAhamiltonianTerm.o \ xc/mgga/mGGAinitialization.o xc/mgga/mGGAfinalization.o xc/mgga/mGGAtauTransferTauVxc.o \ + xc/mgga/mGGAstress.o \ xc/exx/exactExchange.o xc/exx/exactExchangeKpt.o xc/exx/exactExchangeInitialization.o \ xc/exx/exactExchangeFinalization.o xc/exx/exactExchangeStress.o \ xc/exx/exactExchangePressure.o xc/exx/exactExchangeEnergyDensity.o \ diff --git a/src/md.c b/src/md.c index 5e42fbc4..4a27e070 100644 --- a/src/md.c +++ b/src/md.c @@ -1900,9 +1900,21 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma fprintf(output_md," %18.10E\n",maxvel[atm]); #endif fprintf(output_md,":MIND:\n"); - int Nintr = pSPARC->Ntypes * (pSPARC->Ntypes + 1) / 2; - for(atm = 0; atm < Nintr; atm++) - fprintf(output_md," %18.10E\n",mindis[atm]); + char elemType1[8], elemType2[8]; + int typeIndex, typeIndex2, pairIndex; + for (typeIndex = 0; typeIndex < pSPARC->Ntypes; typeIndex++) { + find_element(elemType1, &pSPARC->atomType[L_ATMTYPE*typeIndex]); + fprintf(output_md,"%s - %s: %18.10E\n", elemType1, elemType1, mindis[typeIndex]); + } + pairIndex = 0; + for(typeIndex = 0; typeIndex < pSPARC->Ntypes - 1; typeIndex++) { + find_element(elemType1, &pSPARC->atomType[L_ATMTYPE*typeIndex]); + for (typeIndex2 = typeIndex + 1; typeIndex2 < pSPARC->Ntypes; typeIndex2++) { + find_element(elemType2, &pSPARC->atomType[L_ATMTYPE*typeIndex2]); + fprintf(output_md,"%s - %s: %18.10E\n", elemType1, elemType2, mindis[pairIndex + pSPARC->Ntypes]); + pairIndex++; + } + } } } @@ -1978,7 +1990,7 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { // Average and minimum distance //*avgdis = pow((pSPARC->range_x * pSPARC->range_y * pSPARC->range_z)/pSPARC->n_atom,1/3.0); - int atm2, ityp2, cc2; + int atm2, ityp2, cc2, pairIndex; cc = 0; for(ityp = 0; ityp < pSPARC->Ntypes; ityp++){ mindis[ityp] = 1000000000.0; @@ -1992,17 +2004,20 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { cc += pSPARC->nAtomv[ityp]; } cc = 0; + pairIndex = pSPARC->Ntypes; for(ityp = 0; ityp < pSPARC->Ntypes - 1; ityp++){ cc2 = pSPARC->nAtomv[ityp] + cc; for(ityp2 = ityp + 1; ityp2 < pSPARC->Ntypes; ityp2++){ - mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp] = 1000000000.0; + // mindis[pSPARC->Ntypes - 1 + ityp*(pSPARC->Ntypes-1 + pSPARC->Ntypes-1-(ityp - 1))/2 + ityp2 - ityp] = 1000000000.0; + mindis[pairIndex] = 1000000000.0; for(atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){ for(atm2 = 0; atm2 < pSPARC->nAtomv[ityp2]; atm2++){ temp = fabs(sqrt(pow(pSPARC->atom_pos[3 * (atm + cc)] - pSPARC->atom_pos[3 * (atm2 + cc2)],2.0) + pow(pSPARC->atom_pos[3 * (atm + cc) + 1] - pSPARC->atom_pos[3 * (atm2 + cc2) + 1],2.0) + pow(pSPARC->atom_pos[3 * (atm + cc) + 2] - pSPARC->atom_pos[3 * (atm2 + cc2) + 2],2.0) )); - if(temp < mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp]) - mindis[pSPARC->Ntypes - 1 + ityp * (pSPARC->Ntypes - 1) + ityp2 - ityp] = temp; + if(temp < mindis[pairIndex]) + mindis[pairIndex] = temp; } } + pairIndex++; cc2 += pSPARC->nAtomv[ityp2]; } cc += pSPARC->nAtomv[ityp]; diff --git a/src/pressure.c b/src/pressure.c index a6ee0542..c3102868 100644 --- a/src/pressure.c +++ b/src/pressure.c @@ -61,7 +61,7 @@ void Calculate_electronic_pressure(SPARC_OBJ *pSPARC) { // find exchange-correlation component of pressure Calculate_XC_pressure(pSPARC); - if ((pSPARC->mGGAflag == 1) && (pSPARC->countPotentialCalculate > 1)) { // metaGGA pressure is related to wavefunction psi directly; it needs to be computed outside of function Calculate_XC_pressure + if (pSPARC->ixc[2] && (pSPARC->countPotentialCalculate > 1)) { // metaGGA pressure is related to wavefunction psi directly; it needs to be computed outside of function Calculate_XC_pressure if (pSPARC->isGammaPoint) { Calculate_XC_stress_mGGA_psi_term(pSPARC); // the function is in file mgga/mgga.c } @@ -204,7 +204,7 @@ void Calculate_XC_pressure(SPARC_OBJ *pSPARC) { // if (!rank) printf("XC pressure after d3 %9.6E\n", pSPARC->pres_xc); } - if (pSPARC->vdWDFFlag != 0) { // either vdW_DF1 or vdW_DF2, compute the contribution of nonlinear correlation of vdWDF on stress/pressure + if (pSPARC->ixc[3] != 0) { // either vdW_DF1 or vdW_DF2, compute the contribution of nonlinear correlation of vdWDF on stress/pressure Calculate_XC_stress_vdWDF(pSPARC); // the function is in file vdW/vdWDF/vdWDF.c } diff --git a/src/stress.c b/src/stress.c index 550c8c6c..e2ffeff0 100644 --- a/src/stress.c +++ b/src/stress.c @@ -138,12 +138,12 @@ void Calculate_electronic_stress_linear(SPARC_OBJ *pSPARC) { t1 = MPI_Wtime(); #endif Calculate_XC_stress(pSPARC); - if (pSPARC->mGGAflag == 1) { + if (pSPARC->ixc[2]) { if (pSPARC->isGammaPoint) { // metaGGA stress psi term is related to wavefunction psi directly; it needs to be computed outside of function Calculate_XC_stress - Calculate_XC_stress_mGGA_psi_term(pSPARC); // the function is in file mgga/mgga.c + Calculate_XC_stress_mGGA_psi_term(pSPARC); // the function is in file mgga/mGGAstress.c } else { - Calculate_XC_stress_mGGA_psi_term_kpt(pSPARC); // the function is in file mgga/mgga.c + Calculate_XC_stress_mGGA_psi_term_kpt(pSPARC); // the function is in file mgga/mGGAstress.c } } #ifdef DEBUG @@ -598,7 +598,7 @@ void Calculate_XC_stress(SPARC_OBJ *pSPARC) { d3_grad_cell_stress(pSPARC); } - if (pSPARC->vdWDFFlag != 0) { // either vdW_DF1 or vdW_DF2 + if (pSPARC->ixc[3] != 0) { // either vdW_DF1 or vdW_DF2 Calculate_XC_stress_vdWDF(pSPARC); // the function is in file vdW/vdWDF/vdWDF.c } diff --git a/src/xc/mgga/include/mGGAr2scan.h b/src/xc/mgga/include/mGGAr2scan.h index 6d8cdfda..6e7aad55 100644 --- a/src/xc/mgga/include/mGGAr2scan.h +++ b/src/xc/mgga/include/mGGAr2scan.h @@ -1,6 +1,6 @@ /** * @file mGGAr2scan.h - * @brief This file contains the function declarations for SCAN functional. + * @brief This file contains the function declarations for r2SCAN functional. * * @authors Boqin Zhang * Phanish Suryanarayana diff --git a/src/xc/mgga/include/mGGArscan.h b/src/xc/mgga/include/mGGArscan.h new file mode 100644 index 00000000..03c43f60 --- /dev/null +++ b/src/xc/mgga/include/mGGArscan.h @@ -0,0 +1,146 @@ +/** + * @file mGGAr2scan.h + * @brief This file contains the function declarations for rSCAN functional. + * + * @authors Boqin Zhang + * Phanish Suryanarayana + * + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#ifndef M_PI +#define M_PI 3.14159265358979323846 +#endif + +#ifndef RSCAN_H +#define RSCAN_H + +#include "isddft.h" + + +/** + * @brief One of the four main functions in mGGAscan.c, compute \epsilon_x and potentials of exchange of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c + * + * @param DMnd number of grid points in the processor in phi domain + * @param rho electron density vector + * @param sigma square of length of gradient of electron density |grad n|^2 + * @param tau the kinetic density tau vector + * @param ex the exchange energy density epsilon_x + * @param vx d(n epsilon)/d(n) + * @param v2x d(n epsilon)/d(|grad n|)/|grad n| + * @param v3x d(n epsilon)/d(tau) + */ +void rscanx(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x); + +/** + * @brief compute important medium variables: s and ds/dn, ds/d|grad n|; \alpha and d\alpha/dn, d\alpha/d(grad n) and d\alpha/d\tau + * + * @param length length of the rho vector (also the length of |grad n| and tau) + * @param rho electron density vector + * @param normDrho size of gradient of electron density |grad n| + * @param tau the kinetic density tau vector + * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| + * @param alphaP_dadn_daddn_dadtau the medium variable alphaP, and d alphaP/dn, d alphaP/d|grad n|, d alphaP/d tau + */ +void basic_rscan_variables(int length, double *rho, double *normDrho, double *tau, double **p_dpdn_dpddn, double **alphaP_dadn_daddn_dadtau); + +/** + * @brief compute exchange part of \epsilon and potential of SCAN + * + * @param length length of the rho vector (also the length of |grad n| and tau) + * @param rho electron density vector + * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| + * @param alphaP_dadn_daddn_dadtau the medium variable alphaP, and d alphaP/dn, d alphaP/d|grad n|, d alphaP/d tau + * @param epsilonx exchange energy density + * @param vx1 d(n epsilon_x)/dn + * @param vx2 d(n epsilon_x)/d|grad n| + * @param vx3 d(n epsilon_x)/d tau + */ +void Calculate_rscanx(int length, double *rho, double **p_dpdn_dpddn, double **alphaP_dadn_daddn_dadtau, double *epsilonx, double *vx, double *v2x, double *v3x); + +/** + * @brief One of the four main functions in mGGAscan.c, compute \epsilon_c and potentials of correlation of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c + * + * @param DMnd number of grid points in the processor in phi domain + * @param rho electron density vector + * @param sigma square of length of gradient of electron density |grad n|^2 + * @param tau the kinetic density tau vector + * @param ec the correlation energy density epsilon_c + * @param vc d(n epsilon)/d(n) + * @param v2c d(n epsilon)/d(|grad n|)/|grad n| + * @param v3c d(n epsilon)/d(tau) + */ +void rscanc(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c); + +/** + * @brief compute correlation part of \epsilon and potential of SCAN + * + * @param length length of the rho vector (also the length of |grad n| and tau) + * @param rho electron density vector + * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n| + * @param p_dpdn_dpddn the medium variable p, and dp/dn, dp/d|grad n| + * @param alphaP_dadn_daddn_dadtau the medium variable alphaP, and d alphaP/dn, d alphaP/d|grad n|, d alphaP/d tau + * @param epsilonc correlation energy density + * @param vc d(n epsilon_c)/dn + * @param v2c d(n epsilon_c)/d|grad n| + * @param v3c d(n epsilon_c)/d tau + */ +void Calculate_rscanc(int length, double *rho, double **s_dsdn_dsddn, double **alphaP_dadn_daddn_dadtau, double *epsilonc, double *vc, double *v2c, double *v3c); + +/** + * @brief One of the four main functions in mGGAscan.c, compute \epsilon_x and potentials of exchange of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c + * + * @param DMnd number of grid points in the processor in phi domain + * @param rho electron density vector + * @param sigma square of length of gradient of electron density |grad n|^2 + * @param tau the kinetic density tau vector + * @param ex the exchange energy density epsilon_x + * @param vx d(n epsilon)/d(n); two vectors: up/dn + * @param v2x d(n epsilon)/d(|grad n|)/|grad n|; two vectors: up/dn + * @param v3x d(n epsilon)/d(tau); two vectors: up/dn + */ +void rscanx_spin(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x); + +/** + * @brief One of the four main functions in mGGAscan.c, compute \epsilon_c and potentials of correlation of SCAN. Called by Calculate_Vxc in exchangeCorrelation.c + * + * @param DMnd number of grid points in the processor in phi domain + * @param rho electron density vector + * @param sigma square of length of gradient of electron density |grad n|^2 + * @param tau the kinetic density tau vector + * @param ec the correlation energy density epsilon_c + * @param vc d(n epsilon)/d(n), two vectors: up/dn + * @param v2c d(n epsilon)/d(|grad n|)/|grad n|, one vector + * @param v3c d(n epsilon)/d(tau), one vector + */ +void rscanc_spin(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c); + +/** + * @brief compute important medium variables: s and ds/dn, ds/d|grad n|; \alpha and d\alpha/dn, d\alpha/d(grad n) and d\alpha/d\tau + * + * @param length length of the rho vector (also the length of |grad n| and tau) + * @param rho electron density vector + * @param normDrho size of gradient of electron density |grad n| + * @param tau the kinetic density tau vector + * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n| + * @param alphaP_dadnup_dadndn_daddn_dadtau the medium variable alphaP, and d alphaP/dn, d alphaP/d|grad n|, d alphaP/d tau + */ +void basic_rscanc_spin_variables(int length, double *rho, double *normDrho, double *tau, double **s_dsdn_dsddn, double **alphaP_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn); + +/** + * @brief compute correlation part of \epsilon and potential of SCAN + * + * @param length length of the rho vector (also the length of |grad n| and tau) + * @param rho electron density vector, n = n_up + n_dn + * @param s_dsdn_dsddn the medium variable s, and ds/dn, ds/d|grad n|, from the whole system + * @param alphaP_dadnup_dadndn_daddn_dadtau the medium variable alphaP, and d alphaP/dn, d alphaP/d|grad n|, d alphaP/d tau + * @param zeta_dzetadnup_dzetadndn the medium varible zeta, and d zeta/dn_up, d zeta/dn_dn, from the whole system + * + * @param epsilonc correlation energy density + * @param vc 0~Nd_d-1: d(n epsilon_c)/dn_up; Nd_d~2*Nd_d-1: d(n epsilon_c)/dn_dn + * @param v2c d(n epsilon_c)/d|grad n| + * @param v3c d(n epsilon_c)/d tau + */ +void Calculate_rscanc_spin(int length, double *rho, double **s_dsdn_dsddn, double **alphaP_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn, double *epsilonc, double *vc, double *v2c, double *v3c); + +#endif // RSCAN_H \ No newline at end of file diff --git a/src/xc/mgga/mGGAr2scan.c b/src/xc/mgga/mGGAr2scan.c index 6fdd4c01..f6f41d5d 100644 --- a/src/xc/mgga/mGGAr2scan.c +++ b/src/xc/mgga/mGGAr2scan.c @@ -1,6 +1,6 @@ /** * @file MGGAr2scan.c - * @brief This file contains the functions for scan functional. + * @brief This file contains the functions for r2scan functional. * * @authors Boqin Zhang * Phanish Suryanarayana diff --git a/src/xc/mgga/mGGArscan.c b/src/xc/mgga/mGGArscan.c new file mode 100644 index 00000000..99e4a3b1 --- /dev/null +++ b/src/xc/mgga/mGGArscan.c @@ -0,0 +1,726 @@ +/** + * @file MGGArscan.c + * @brief This file contains the functions for scan functional. + * + * @authors Boqin Zhang + * Phanish Suryanarayana + * Reference: + * Bartók, Albert P., and Jonathan R. Yates. "Regularized SCAN functional." + * The Journal of chemical physics 150, no. 16 (2019): 161101. + * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech. + */ + +#include +#include +#include +#include +#include + +#include "mGGArscan.h" +#include "isddft.h" + + +void rscanx(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x) { + double **s_dsdn_dsddn = (double**)malloc(sizeof(double*)*3); // variable s, and ds/dn, ds/d|\nabla n| + double *normDrho = (double*)malloc(DMnd * sizeof(double)); + int i; + for (i = 0; i < 3; i++) { + s_dsdn_dsddn[i] = (double*)malloc(sizeof(double)*DMnd); + assert(s_dsdn_dsddn[i] != NULL); + } + double **alphaP_dadn_daddn_dadtau = (double**)malloc(sizeof(double*)*4); // variable \alpha, and d\alpha/dn, d\alpha/d|\nabla n|, d\alpha/d\tau + for (i = 0; i < 4; i++) { + alphaP_dadn_daddn_dadtau[i] = (double*)malloc(sizeof(double)*DMnd); + assert(alphaP_dadn_daddn_dadtau[i] != NULL); + } + + for (i = 0; i < DMnd; i++) { + normDrho[i] = sqrt(sigma[i]); + } + + basic_rscan_variables(DMnd, rho, normDrho, tau, s_dsdn_dsddn, alphaP_dadn_daddn_dadtau); + + Calculate_rscanx(DMnd, rho, s_dsdn_dsddn, alphaP_dadn_daddn_dadtau, ex, vx, v2x, v3x); + + for (i = 0; i < DMnd; i++) { + v2x[i] = v2x[i] / normDrho[i]; + } + + for (i = 0; i < 3; i++) { + free(s_dsdn_dsddn[i]); + } + free(s_dsdn_dsddn); + free(normDrho); + for (i = 0; i < 4; i++) { + free(alphaP_dadn_daddn_dadtau[i]); + } + free(alphaP_dadn_daddn_dadtau); +} + +void basic_rscan_variables(int length, double *rho, double *normDrho, double *tau, double **s_dsdn_dsddn, double **alphaP_dadn_daddn_dadtau) { + int i; + double threeMPi2_1o3 = pow(3.0*M_PI*M_PI, 1.0/3.0); + double threeMPi2_2o3 = threeMPi2_1o3*threeMPi2_1o3; + for (i = 0; i < length; i++) { + s_dsdn_dsddn[0][i] = normDrho[i] / (2.0 * threeMPi2_1o3 * pow(rho[i], 4.0/3.0)); + double tauw = normDrho[i]*normDrho[i] / (8*rho[i]); + double tauUnif = 3.0/10.0 * threeMPi2_2o3 * pow(rho[i], 5.0/3.0); + double alpha = (tau[i] - tauw) / (tauUnif + 1e-4); + double alpha2 = alpha*alpha; + alphaP_dadn_daddn_dadtau[0][i] = alpha2*alpha / (alpha2 + 1e-3); + + s_dsdn_dsddn[1][i] = -2.0*normDrho[i] / (3.0 * threeMPi2_1o3 * pow(rho[i], 7.0/3.0)); // ds/dn + s_dsdn_dsddn[2][i] = 1.0 / (2.0 * threeMPi2_1o3 * pow(rho[i], 4.0/3.0)); // ds/d|\nabla n| + double DtauwDn = -normDrho[i]*normDrho[i] / (8*rho[i]*rho[i]); + double DtauwDDn = normDrho[i] / (4*rho[i]); + double DtauUnifDn = threeMPi2_2o3 / 2.0 * pow(rho[i], 2.0/3.0); + double DalphaDn = (-DtauwDn*(tauUnif + 1e-4) - (tau[i] - tauw)*DtauUnifDn) / ((tauUnif + 1e-4)*(tauUnif + 1e-4)); + double DalphaDDn = (-DtauwDDn) / (tauUnif + 1e-4); + double DalphaDtau = 1.0 / (tauUnif + 1e-4); + double DalphaPDalpha = (3.0*alpha2*(alpha2 + 1e-3) - alpha2*alpha*(2.0*alpha)) / ((alpha2 + 1e-3)*(alpha2 + 1e-3)); + alphaP_dadn_daddn_dadtau[1][i] = DalphaPDalpha*DalphaDn; // d\alpha/dn + alphaP_dadn_daddn_dadtau[2][i] = DalphaPDalpha*DalphaDDn; // d\alpha/d|\nabla n| + alphaP_dadn_daddn_dadtau[3][i] = DalphaPDalpha*DalphaDtau; // d\alpha/d\tau + } + // for (i = 0; i < length; i++) { + // printf("point %3d, s %.7E, dsdn %.7E, dsddn %.7E, alpha %.7E, dadn %.7E, daddn %.7E, dadtau %.7E\n", i, + // s_dsdn_dsddn[0][i], s_dsdn_dsddn[1][i], s_dsdn_dsddn[2][i], + // alpha_dadn_daddn_dadtau[0][i], alpha_dadn_daddn_dadtau[1][i], alpha_dadn_daddn_dadtau[2][i],alpha_dadn_daddn_dadtau[3][i]); + // } +} + +void Calculate_rscanx(int length, double *rho, double **s_dsdn_dsddn, double **alphaP_dadn_daddn_dadtau, double *epsilonx, double *vx, double *v2x, double *v3x) { + // constants for h_x^1 + double k1 = 0.065; + double mu_ak = 10.0/81.0; + double b2 = sqrt(5913.0/405000.0); + double b1 = 511.0/13500.0/(2.0*b2); + double b3 = 0.5; + double b4 = mu_ak*mu_ak/k1 - 1606.0/18225.0 - b1*b1; + // constant h_x^0 + double hx0 = 1.174; + // constants for switching function f_x + double c1x = 0.667; + double c2x = 0.8; + double dx = 1.24; + // constants for Fx, which is mixing of h_x^0 and h_x^1 + double a1 = 4.9479; + int i; + for (i = 0; i < length; i++) { + double epsilon_xUnif = -3.0/(4.0*M_PI) * pow(3.0*M_PI*M_PI * rho[i], 1.0/3.0); + // compose h_x^1 + double s = s_dsdn_dsddn[0][i]; + double s2 = s*s; + double alphaP = alphaP_dadn_daddn_dadtau[0][i]; + double term1 = 1.0 + b4*s2/mu_ak*exp(-fabs(b4)*s2/mu_ak); + double xFir = mu_ak*s2 * term1; + double term3 = 2.0*(b1*s2 + b2*(1.0 - alphaP)*exp(-b3*(1.0 - alphaP)*(1.0 - alphaP))); + double xSec = (term3/2.0)*(term3/2.0); + double hx1 = 1.0 + k1 - k1/(1.0 + (xFir + xSec)/k1); // x = xFir + xSec + double fx; + if (alphaP > 2.5) { + fx = -dx*exp(c2x / (1.0 - alphaP)); + } + else if (alphaP > 0.0) { + double alpha2 = alphaP *alphaP; double alpha3 = alpha2*alphaP; + double alpha4 = alpha3*alphaP; double alpha5 = alpha4*alphaP; + double alpha6 = alpha5*alphaP; double alpha7 = alpha6*alphaP; + fx = 1.0 + (-0.667)*alphaP + (-0.4445555)*alpha2 + (-0.663086601049)*alpha3 + 1.451297044490*alpha4 + + (-0.887998041597)*alpha5 + 0.234528941479*alpha6 + (-0.023185843322)*alpha7; + } + else { + fx = exp(-c1x*alphaP / (1.0 - alphaP)); + } + double sqrt_s = sqrt(s); + double gx = 1.0 - exp(-a1/sqrt_s); + double Fx = (hx1 + fx*(hx0 - hx1))*gx; + epsilonx[i] = epsilon_xUnif*Fx; + + double term2 = s2*(b4/mu_ak*exp(-fabs(b4)*s2/mu_ak) + b4*s2/mu_ak*exp(-fabs(b4)*s2/mu_ak)*(-fabs(b4)/mu_ak)); + double term4 = b2*(-exp(-b3*(1.0 - alphaP)*(1.0 - alphaP)) + (1.0 - alphaP)*exp(-b3*(1.0 - alphaP)*(1.0 - alphaP))*(2*b3*(1.0 - alphaP))); + // printf("point %3d, term1 %.7E, term2 %.7E, term3 %.7E, term4 %.7E\n", i, term1, term2, term3, term4); + double DxDs = 2*s*(mu_ak*(term1 + term2) + b1*term3); + double DxDalpha = term3*term4; + double DxDn = s_dsdn_dsddn[1][i]*DxDs + alphaP_dadn_daddn_dadtau[1][i]*DxDalpha; + double DxDDn = s_dsdn_dsddn[2][i]*DxDs + alphaP_dadn_daddn_dadtau[2][i]*DxDalpha; + double DxDtau = alphaP_dadn_daddn_dadtau[3][i]*DxDalpha; + // printf("point %3d, DxDn %.7E, DxDDn %.7E, DxDtau %.7E\n", i, DxDn, DxDDn, DxDtau); + + double DgxDn = -exp(-a1/sqrt_s)*(a1/2.0/sqrt_s/s)*s_dsdn_dsddn[1][i]; + double DgxDDn = -exp(-a1/sqrt_s)*(a1/2.0/sqrt_s/s)*s_dsdn_dsddn[2][i]; + double Dhx1Dx = 1.0 / (1.0 + (xFir + xSec)/k1) / (1.0 + (xFir + xSec)/k1); + double Dhx1Dn = DxDn*Dhx1Dx; + double Dhx1DDn = DxDDn*Dhx1Dx; + double Dhx1Dtau = DxDtau*Dhx1Dx; + // printf("point %3d, Dhx1Dn %.7E, Dhx1DDn %.7E, Dhx1Dtau %.7E\n", i, Dhx1Dn, Dhx1DDn, Dhx1Dtau); + double DfxDalpha; + if (alphaP > 2.5) { + DfxDalpha = -dx*exp(c2x/(1.0 - alphaP)) * (c2x/(1.0 - alphaP)/(1.0 - alphaP)); + } + else if (alphaP > 0.0) { + double alpha2 = alphaP *alphaP; double alpha3 = alpha2*alphaP; + double alpha4 = alpha3*alphaP; double alpha5 = alpha4*alphaP; + double alpha6 = alpha5*alphaP; + DfxDalpha = (-0.667) + (-0.4445555)*alphaP*2.0 + (-0.663086601049)*alpha2*3.0 + 1.451297044490*alpha3*4.0 + + (-0.887998041597)*alpha4*5.0 + 0.234528941479*alpha5*6.0 + (-0.023185843322)*alpha6*7.0; + } + else { + DfxDalpha = exp(-c1x*alphaP/(1.0 - alphaP)) * (-c1x/(1.0 - alphaP)/(1 - alphaP)); + } + double DfxDn = DfxDalpha*alphaP_dadn_daddn_dadtau[1][i]; + double DfxDDn = DfxDalpha*alphaP_dadn_daddn_dadtau[2][i]; + double DfxDtau = DfxDalpha*alphaP_dadn_daddn_dadtau[3][i]; + double DFxDn = (hx1 + fx*(hx0 - hx1))*DgxDn + gx*(1.0 - fx)*Dhx1Dn + gx*(hx0 - hx1)*DfxDn; + double DFxDDn = (hx1 + fx*(hx0 - hx1))*DgxDDn + gx*(1.0 - fx)*Dhx1DDn + gx*(hx0 - hx1)*DfxDDn; + double DFxDtau = gx*(1.0 - fx)*Dhx1Dtau + gx*(hx0 - hx1)*DfxDtau; + // printf("point %3d, DFxDn %.7E, DFxDDn %.7E, DFxDtau %.7E\n", i, DFxDn, DFxDDn, DFxDtau); + // solve variant of n*epsilon_x^{unif}*F_x + double Depsilon_xUnifDn = -pow(3.0*M_PI*M_PI, 1.0/3.0) / (4.0*M_PI) * pow(rho[i], -2.0/3.0); + vx[i] = (epsilon_xUnif + rho[i]*Depsilon_xUnifDn)*Fx + rho[i]*epsilon_xUnif*DFxDn; + v2x[i] = rho[i]*epsilon_xUnif*DFxDDn; + v3x[i] = rho[i]*epsilon_xUnif*DFxDtau; + } + // for (i = 0; i < length; i++) { + // printf("point %3d, epsilon_x %.7E, vx1 %.7E, vx2 %.7E, vx3 %.7E\n", i, epsilonx[i], vx1[i], vx2[i], vx3[i]); + // } +} + +void rscanc(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c) { + double **s_dsdn_dsddn = (double**)malloc(sizeof(double*)*3); // variable s, and ds/dn, ds/d|\nabla n| + double *normDrho = (double*)malloc(DMnd * sizeof(double)); + int i; + for (i = 0; i < 3; i++) { + s_dsdn_dsddn[i] = (double*)malloc(sizeof(double)*DMnd); + assert(s_dsdn_dsddn[i] != NULL); + } + double **alphaP_dadn_daddn_dadtau = (double**)malloc(sizeof(double*)*4); // variable \alpha, and d\alpha/dn, d\alpha/d|\nabla n|, d\alpha/d\tau + for (i = 0; i < 4; i++) { + alphaP_dadn_daddn_dadtau[i] = (double*)malloc(sizeof(double)*DMnd); + assert(alphaP_dadn_daddn_dadtau[i] != NULL); + } + + for (i = 0; i < DMnd; i++) { + normDrho[i] = sqrt(sigma[i]); + } + + basic_rscan_variables(DMnd, rho, normDrho, tau, s_dsdn_dsddn, alphaP_dadn_daddn_dadtau); + + Calculate_rscanc(DMnd, rho, s_dsdn_dsddn, alphaP_dadn_daddn_dadtau, ec, vc, v2c, v3c); + + for (i = 0; i < DMnd; i++) { + v2c[i] = v2c[i] / normDrho[i]; + } + + for (i = 0; i < 3; i++) { + free(s_dsdn_dsddn[i]); + } + free(s_dsdn_dsddn); + free(normDrho); + for (i = 0; i < 4; i++) { + free(alphaP_dadn_daddn_dadtau[i]); + } + free(alphaP_dadn_daddn_dadtau); +} + +void Calculate_rscanc(int length, double *rho, double **s_dsdn_dsddn, double **alphaP_dadn_daddn_dadtau, double *epsilonc, double *vc, double *v2c, double *v3c) { + // constants for epsilon_c^0 + double b1c = 0.0285764; + double b2c = 0.0889; + double b3c = 0.125541; + double betaConst = 0.06672455060314922; + 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 ; + double beta2 = 3.5876 ; + double beta3 = 1.6382 ; + double beta4 = 0.49294 ; + // constants for H1 of epsilon_c^1 + double r = 0.031091; + // constants for switching function f_c + double c1c = 0.64; + double c2c = 1.5; + double dc = 0.7; + int i; + for (i = 0; i < length; i++) { + double zeta = 0; // now SCAN does not contain spin + double phi = (pow(1.0 + zeta, 2.0/3.0) + pow(1.0 - zeta, 2.0/3.0)) / 2.0; // Since there is no spin, phi should be equal to 1 + double dx = (pow(1.0 + zeta, 4.0/3.0) + pow(1.0 - zeta, 4.0/3.0)) / 2.0; // Since there is no spin, dx should be equal to 1 + double s = s_dsdn_dsddn[0][i]; + double alphaP = alphaP_dadn_daddn_dadtau[0][i]; + double rs = pow(0.75/(M_PI*rho[i]), 1.0/3.0); + // epsilon_c^0 (\alpha approach 0) + double ecLDA0 = -b1c / (1.0 + b2c*sqrt(rs) + b3c*rs); + double cx0 = -3.0/(4.0*M_PI) * pow(9.0*M_PI/4.0, 1.0/3.0); + double Gc = (1.0 - 2.3631*(dx - 1.0)) * (1.0 - pow(zeta, 12.0)); + double w0 = exp(-ecLDA0/b1c) - 1.0; + double xiInf0 = pow(3.0*M_PI*M_PI/16.0, 2.0/3.0) * (betaRsInf*1.0/(cx0 - f0)); // \xi_{r_s->\inf}(\zeta=0), 0.128026 + double gInf0s = pow(1.0 + 4.0*xiInf0*s*s, -0.25); + double H0 = b1c*log(1.0 + w0*(1.0 - gInf0s)); + double ec0 = (ecLDA0 + H0)*Gc; + // epsilon_c^1 (\alpha approach 1) + double sqrRs = sqrt(rs); + double beta = betaConst * (1.0 + 0.1*rs) / (1.0 + 0.1778*rs); + // epsilon_c LSDA1 + double ec_q0 = -2.0*AA*(1.0 + alpha1*rs); + double ec_q1 = 2.0*AA*(beta1*sqrRs + beta2*rs + beta3*rs*sqrRs + beta4*rs*rs); + double ec_den = 1.0 / (ec_q1*ec_q1 + ec_q1); + double ec_log = -log(ec_q1*ec_q1*ec_den); + double ec_lsda1 = ec_q0*ec_log; + // H1 + double rPhi3 = r*phi*phi*phi; + double w1 = exp(-ec_lsda1/rPhi3) - 1.0; + double A = beta / (r*w1); + double t = pow(3.0*M_PI*M_PI/16.0, 1.0/3.0) * s/(phi*sqrRs); + double g = pow(1.0 + 4.0*A*t*t, -0.25); + double H1 = rPhi3 * log(1.0 + w1*(1.0 - g)); + double ec1 = ec_lsda1 + H1; + // printf("point %3d, ec0 %.7E, ec1 %.7E\n", i, ec0, ec1); + // interpolate and extrapolate epsilon_c + double fc; + if (alphaP > 2.5) { + fc = -dc*exp(c2c / (1.0 - alphaP)); + } + else if (alphaP > 0.0) { + double alpha2 = alphaP *alphaP; double alpha3 = alpha2*alphaP; + double alpha4 = alpha3*alphaP; double alpha5 = alpha4*alphaP; + double alpha6 = alpha5*alphaP; double alpha7 = alpha6*alphaP; + fc = 1.0 + (-0.64)*alphaP + (-0.4352)*alpha2 + (-1.535685604549)*alpha3 + 3.061560252175*alpha4 + + (-1.915710236206)*alpha5 + 0.516884468372*alpha6 + (-0.051848879792)*alpha7; + } + else { + fc = exp(-c1c*alphaP / (1.0 - alphaP)); + } + epsilonc[i] = ec1 + fc*(ec0 - ec1); + // compute variation of epsilon_c^0 + double DzetaDn = 0.0; // no spin + double DrsDn = -4.0*M_PI/9.0 * pow(4.0*M_PI/3.0*rho[i], -4.0/3.0); + double DdxDn = (4.0/3.0*pow(1.0 + zeta, 1.0/3.0) - 4.0/3.0*pow(1.0 - zeta, 1.0/3.0))*DzetaDn; // when there is no spin, it should be 0 + double DGcDn = -2.3631*DdxDn*(1.0 - pow(zeta, 12.0)) + (1.0 - 2.3631*(dx - 1))*(12.0*pow(zeta, 11.0)*DzetaDn); + double DgInf0sDs = -0.25*pow(1.0 + 4.0*xiInf0*s*s, -1.25) * (4.0*xiInf0*2.0*s); + double DgInf0sDn = DgInf0sDs * s_dsdn_dsddn[1][i]; + double DgInf0sDDn = DgInf0sDs * s_dsdn_dsddn[2][i]; + double DecLDA0Dn = b1c*(0.5*b2c/sqrRs + b3c) / pow(1.0 + b2c*sqrRs + b3c*rs, 2.0) * DrsDn; + double Dw0Dn = (w0 + 1.0) * (-DecLDA0Dn/b1c); + double DH0Dn = b1c*(Dw0Dn*(1.0 - gInf0s) - w0*DgInf0sDn) / (1.0 + w0*(1.0 - gInf0s)); + double DH0DDn = b1c*(-w0*DgInf0sDDn) / (1.0 + w0*(1.0 - gInf0s)); + double Dec0Dn = (DecLDA0Dn + DH0Dn)*Gc + (ecLDA0 + H0)*DGcDn; + double Dec0DDn = DH0DDn*Gc; + // compute variation of epsilon_c^1 + + double denominatorInLogLSDA1 = 2.0*AA*(beta1*sqrRs + beta2*rs + beta3*sqrRs*rs + beta4*pow(rs, p + 1.0)); + double Dec_lsda1Dn = -(rs/rho[i]/3.0) * (-2.0*AA*alpha1*log(1.0 + 1.0/denominatorInLogLSDA1) + -((-2.0*AA*(1.0 + alpha1*rs))*(AA*(beta1/sqrRs + 2.0*beta2 + 3.0*beta3*sqrRs + 2.0*(p + 1.0)*beta4*pow(rs, p)))) + / (denominatorInLogLSDA1*denominatorInLogLSDA1 + denominatorInLogLSDA1)); // from LDA_PW. If spin is added, the formula needs to be modified! + // printf("point %3d, epsilonc %.7E, Dec0Dn %.7E, Dec_lsda1Dn %.7E\n", i, epsilonc[i], Dec0Dn, Dec_lsda1Dn); + double DbetaDn = 0.066725*(0.1*(1.0 + 0.1778*rs) - 0.1778*(1.0 + 0.1*rs)) / (1.0 + 0.1778*rs) / (1.0 + 0.1778*rs) * DrsDn; + double DphiDn = 0.5*(2.0/3.0*pow(1.0 + zeta, -1.0/3.0) - 2.0/3.0*pow(1.0 - zeta, -1.0/3.0)) * DzetaDn; // no spin, it should be 0 + double DtDn = pow(3.0*M_PI*M_PI/16.0, 1.0/3.0) * (phi*sqrRs*s_dsdn_dsddn[1][i] - s*(DphiDn*sqrRs + phi*DrsDn/(2.0*sqrRs))) / (phi*phi*rs); + double DtDDn = t*s_dsdn_dsddn[2][i]/s; + double Dw1Dn = (w1 + 1.0) * (-(rPhi3*Dec_lsda1Dn - r*ec_lsda1*(3.0*phi*phi*DphiDn)) / rPhi3 / rPhi3); + double DADn = (w1*DbetaDn - beta*Dw1Dn) / (r*w1*w1); + double DgDn = -0.25*pow(1.0 + 4.0*A*t*t, -1.25) * (4.0*(DADn*t*t + 2.0*A*t*DtDn)); + double DgDDn = -0.25*pow(1.0 + 4.0*A*t*t, -1.25) * (4.0*2.0*A*t*DtDDn); + double DH1Dn = 3*r*phi*phi*DphiDn*log(1.0 + w1*(1.0 - g)) + rPhi3*(Dw1Dn*(1.0 - g) - w1*DgDn) / (1.0 + w1*(1.0 - g)); + double DH1DDn = rPhi3*(-w1*DgDDn) / (1.0 + w1*(1.0 - g)); + double Dec1Dn = Dec_lsda1Dn + DH1Dn; + double Dec1DDn = DH1DDn; + // printf("point %3d, DH1Dn %.7E, DH1DDn %.7E\n", i, DH1Dn, DH1DDn); + + // compute variation of f_c and epsilon_c + double DfcDalpha; + if (alphaP > 2.5) { + DfcDalpha = fc*(c2c/(1.0 - alphaP)/(1.0 - alphaP)); + } + else if (alphaP > 0) { + double alpha2 = alphaP *alphaP; double alpha3 = alpha2*alphaP; + double alpha4 = alpha3*alphaP; double alpha5 = alpha4*alphaP; + double alpha6 = alpha5*alphaP; + DfcDalpha = (-0.64) + (-0.4352)*alphaP*2.0 + (-1.535685604549)*alpha2*3.0 + 3.061560252175*alpha3*4.0 + + (-1.915710236206)*alpha4*5.0 + 0.516884468372*alpha5*6.0 + (-0.051848879792)*alpha6*7.0; + } + else { + DfcDalpha = fc*(-c1c/(1.0 - alphaP)/(1.0 - alphaP)); + } + double DfcDn = DfcDalpha*alphaP_dadn_daddn_dadtau[1][i]; + double DfcDDn = DfcDalpha*alphaP_dadn_daddn_dadtau[2][i]; + double DfcDtau = DfcDalpha*alphaP_dadn_daddn_dadtau[3][i]; + double DepsiloncDn = Dec1Dn + fc*(Dec0Dn - Dec1Dn) + DfcDn*(ec0 - ec1); + double DepsiloncDDn = Dec1DDn + fc*(Dec0DDn -Dec1DDn) + DfcDDn*(ec0 - ec1); + double DepsiloncDtau = DfcDtau*(ec0 - ec1); + vc[i] = epsilonc[i] + rho[i]*DepsiloncDn; + v2c[i] = rho[i]*DepsiloncDDn; + v3c[i] = rho[i]*DepsiloncDtau; + } + // for (i = 0; i < length; i++) { + // printf("point %3d, epsilon_c %.7E, vc1 %.7E, vc2 %.7E, vc3 %.7E\n", i, epsilonc[i], vc1[i], vc2[i], vc3[i]); + // } +} + + +void rscanx_spin(int DMnd, double *rho, double *sigma, double *tau, double *ex, double *vx, double *v2x, double *v3x) { + // the main function in scan.c, compute \epsilon and potentials of SCAN functional + double *ex_up = (double*)malloc(sizeof(double)*DMnd); + double *vx_up = (double*)malloc(sizeof(double)*DMnd); + double *v2x_up = (double*)malloc(sizeof(double)*DMnd); + double *v3x_up = (double*)malloc(sizeof(double)*DMnd); + double *ex_dn = (double*)malloc(sizeof(double)*DMnd); + double *vx_dn = (double*)malloc(sizeof(double)*DMnd); + double *v2x_dn = (double*)malloc(sizeof(double)*DMnd); + double *v3x_dn = (double*)malloc(sizeof(double)*DMnd); + + double *rho_up = (double*)malloc(sizeof(double)*DMnd); + double *sigma_up = (double*)malloc(sizeof(double)*DMnd); + double *tau_up = (double*)malloc(sizeof(double)*DMnd); + double *rho_dn = (double*)malloc(sizeof(double)*DMnd); + double *sigma_dn = (double*)malloc(sizeof(double)*DMnd); + double *tau_dn = (double*)malloc(sizeof(double)*DMnd); + + int i; + for (i = 0; i < DMnd; i++) { + rho_up[i] = rho[i + DMnd] * 2.0; + rho_dn[i] = rho[i + 2*DMnd] * 2.0; + sigma_up[i] = sigma[i + DMnd] * 4.0; + sigma_dn[i] = sigma[i + 2*DMnd] * 4.0; + tau_up[i] = tau[i + DMnd] * 2.0; + tau_dn[i] = tau[i + 2*DMnd] * 2.0; + } + + rscanx(DMnd, rho_up, sigma_up, tau_up, ex_up, vx_up, v2x_up, v3x_up); + rscanx(DMnd, rho_dn, sigma_dn, tau_dn, ex_dn, vx_dn, v2x_dn, v3x_dn); + + for (i = 0; i < DMnd; i++) { // this loop can be optimized + ex[i] = (ex_up[i]*rho[i + DMnd] + ex_dn[i]*rho[i + 2*DMnd]) / rho[i]; + vx[i] = vx_up[i]; + vx[DMnd + i] = vx_dn[i]; + v2x[i] = v2x_up[i] * 2.0; + v2x[DMnd + i] = v2x_dn[i] * 2.0; + v3x[i] = v3x_up[i]; + v3x[DMnd + i] = v3x_dn[i]; + } + + free(ex_up); free(vx_up); free(v2x_up); free(v3x_up); + free(ex_dn); free(vx_dn); free(v2x_dn); free(v3x_dn); + + free(rho_up); free(sigma_up); free(tau_up); + free(rho_dn); free(sigma_dn); free(tau_dn); +} + +void rscanc_spin(int DMnd, double *rho, double *sigma, double *tau, double *ec, double *vc, double *v2c, double *v3c) { + double **s_dsdn_dsddn_correlation = (double**)malloc(sizeof(double*)*3); // variable s, and ds/dn, ds/d|\nabla n|. n = n_up + n_dn + double *normDrho = (double*)malloc(3*DMnd * sizeof(double)); + int i; + for (i = 0; i < 3; i++) { + s_dsdn_dsddn_correlation[i] = (double*)malloc(sizeof(double)*DMnd); + assert(s_dsdn_dsddn_correlation[i] != NULL); + } + double **alphaP_dadnup_dadndn_daddn_dadtau_correlation = (double**)malloc(sizeof(double*)*5); // variable \alpha, and d\alpha/dn_up, d\alpha/dn_dn, d\alpha/d|\nabla n|, d\alpha/d\tau. n = n_up + n_dn, tau = tau_up + tau_dn + for (i = 0; i < 5; i++) { + alphaP_dadnup_dadndn_daddn_dadtau_correlation[i] = (double*)malloc(sizeof(double)*DMnd); + assert(alphaP_dadnup_dadndn_daddn_dadtau_correlation[i] != NULL); + } + double **zeta_dzetadnup_dzetadndn = (double**)malloc(sizeof(double*)*3); + for (i = 0; i < 3; i++) { + zeta_dzetadnup_dzetadndn[i] = (double*)malloc(sizeof(double*)*DMnd); + assert(zeta_dzetadnup_dzetadndn[i] != NULL); + } + + for (i = 0; i < 3*DMnd; i++) { + normDrho[i] = sqrt(sigma[i]); + } + + basic_rscanc_spin_variables(DMnd, rho, normDrho, tau, s_dsdn_dsddn_correlation, alphaP_dadnup_dadndn_daddn_dadtau_correlation, zeta_dzetadnup_dzetadndn); + + Calculate_rscanc_spin(DMnd, rho, s_dsdn_dsddn_correlation, alphaP_dadnup_dadndn_daddn_dadtau_correlation, zeta_dzetadnup_dzetadndn, ec, vc, v2c, v3c); + + for (i = 0; i < DMnd; i++) { + v2c[i] = v2c[i] / normDrho[i]; + } + + for (i = 0; i < 3; i++) { + free(s_dsdn_dsddn_correlation[i]); + } + free(s_dsdn_dsddn_correlation); + free(normDrho); + for (i = 0; i < 5; i++) { + free(alphaP_dadnup_dadndn_daddn_dadtau_correlation[i]); + } + free(alphaP_dadnup_dadndn_daddn_dadtau_correlation); + for (i = 0; i < 3; i++) { + free(zeta_dzetadnup_dzetadndn[i]); + } + free(zeta_dzetadnup_dzetadndn); +} + +void basic_rscanc_spin_variables(int length, double *rho, double *normDrho, double *tau, double **s_dsdn_dsddn, double **alphaP_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn) { // this function serves for exchange computation + int i; + double threeMPi2_1o3 = pow(3.0*M_PI*M_PI, 1.0/3.0); + double threeMPi2_2o3 = threeMPi2_1o3*threeMPi2_1o3; + double theRho, theNormDrho, theTau; + double theZeta; + double ds, DdsDnup, DdsDndn; + double alpha, alpha2, DalphaDnup, DalphaDndn, DalphaDDn, DalphaDtau, DalphaPDalpha; + double tauw, tauUnif, DtauwDn, DtauwDDn, DtauUnifDnup, DtauUnifDndn; + for (i = 0; i < length; i++) { + theRho = rho[i]; + theNormDrho = normDrho[i]; + theTau = tau[i]; + s_dsdn_dsddn[0][i] = theNormDrho / (2.0 * threeMPi2_1o3 * pow(theRho, 4.0/3.0)); + zeta_dzetadnup_dzetadndn[0][i] = (rho[length+i] - rho[length*2+i]) / theRho; + theZeta = zeta_dzetadnup_dzetadndn[0][i]; + tauw = theNormDrho*theNormDrho / (8.0*theRho); + ds = (pow(1.0+theZeta, 5.0/3.0) + pow(1-theZeta, 5.0/3.0)) / 2.0; + tauUnif = 3.0/10.0 * threeMPi2_2o3 * pow(theRho, 5.0/3.0) * ds; + alpha = (theTau - tauw) / (tauUnif + 1e-4); + alpha2 = alpha*alpha; + alphaP_dadnup_dadndn_daddn_dadtau[0][i] = alpha2*alpha / (alpha2 + 1e-3); + + s_dsdn_dsddn[1][i] = -2.0*theNormDrho / (3.0 * threeMPi2_1o3 * pow(theRho, 7.0/3.0)); // ds/dn + s_dsdn_dsddn[2][i] = 1.0 / (2.0 * threeMPi2_1o3 * pow(theRho, 4.0/3.0)); // ds/d|\nabla n| + zeta_dzetadnup_dzetadndn[1][i] = 2.0*rho[length*2+i] / (theRho*theRho); + zeta_dzetadnup_dzetadndn[2][i] = -2.0*rho[length+i] / (theRho*theRho); + DtauwDn = -theNormDrho*theNormDrho / (8*theRho*theRho); + DtauwDDn = theNormDrho / (4*theRho); + DdsDnup = 5.0/3.0 * (pow(1.0+theZeta, 2.0/3.0) - pow(1.0-theZeta, 2.0/3.0)) * zeta_dzetadnup_dzetadndn[1][i] / 2.0; + DdsDndn = 5.0/3.0 * (pow(1.0+theZeta, 2.0/3.0) - pow(1.0-theZeta, 2.0/3.0)) * zeta_dzetadnup_dzetadndn[2][i] / 2.0; + DtauUnifDnup = threeMPi2_2o3 / 2.0 * pow(theRho, 2.0/3.0) * ds + 3.0/10.0 * threeMPi2_2o3 * pow(theRho, 5.0/3.0) * DdsDnup; + DtauUnifDndn = threeMPi2_2o3 / 2.0 * pow(theRho, 2.0/3.0) * ds + 3.0/10.0 * threeMPi2_2o3 * pow(theRho, 5.0/3.0) * DdsDndn; + DalphaDnup = (-DtauwDn*(tauUnif + 1e-4) - (tau[i] - tauw)*DtauUnifDnup) / ((tauUnif + 1e-4)*(tauUnif + 1e-4)); + DalphaDndn = (-DtauwDn*(tauUnif + 1e-4) - (tau[i] - tauw)*DtauUnifDndn) / ((tauUnif + 1e-4)*(tauUnif + 1e-4)); + DalphaDDn = (-DtauwDDn) / (tauUnif + 1e-4); + DalphaDtau = 1.0 / (tauUnif + 1e-4); + DalphaPDalpha = (3.0*alpha2*(alpha2 + 1e-3) - alpha2*alpha*(2.0*alpha)) / ((alpha2 + 1e-3)*(alpha2 + 1e-3)); + alphaP_dadnup_dadndn_daddn_dadtau[1][i] = DalphaPDalpha*DalphaDnup; // d\alphaP/dnup + alphaP_dadnup_dadndn_daddn_dadtau[2][i] = DalphaPDalpha*DalphaDndn; // d\alphaP/dndn + alphaP_dadnup_dadndn_daddn_dadtau[3][i] = DalphaPDalpha*DalphaDDn; // d\alphaP/d|\nabla n| + alphaP_dadnup_dadndn_daddn_dadtau[4][i] = DalphaPDalpha*DalphaDtau; // d\alphaP/d\tau + } + // for (i = 0; i < length; i++) { + // printf("point %3d, s %.7E, dsdn %.7E, dsddn %.7E, alpha %.7E, dadn %.7E, daddn %.7E, dadtau %.7E\n", i, + // s_dsdn_dsddn[0][i], s_dsdn_dsddn[1][i], s_dsdn_dsddn[2][i], + // alpha_dadn_daddn_dadtau[0][i], alpha_dadn_daddn_dadtau[1][i], alpha_dadn_daddn_dadtau[2][i],alpha_dadn_daddn_dadtau[3][i]); + // } +} + +void Calculate_rscanc_spin(int length, double *rho, double **s_dsdn_dsddn, double **alphaP_dadnup_dadndn_daddn_dadtau, double **zeta_dzetadnup_dzetadndn, double *epsilonc, double *vc, double *v2c, double *v3c) { + double zeta, phi, dx, s, alphaP, rs; + double ecLDA0, cx0, Gc, w0, xiInf0, gInf0s, H0, ec0; + // constants for epsilon_c^0 + double b1c = 0.0285764; + double b2c = 0.0889; + double b3c = 0.125541; + double betaConst = 0.06672455060314922; + double betaRsInf = betaConst*0.1/0.1778; + double f0 = -0.9; + // constants for epsilon_c LSDA1 + double ecrs0_q0, ecrs0_q1, ecrs0_q1p, ecrs0_den, ecrs0_log, ecrs0, Decrs0_Drs; + double AA0 = 0.0310907 ; + double alpha10 = 0.21370 ; + double beta10 = 7.5957 ; + double beta20 = 3.5876 ; + double beta30 = 1.6382 ; + double beta40 = 0.49294 ; + double ac_q0, ac_q1, ac_q1p, ac_den, ac_log, ac, Dac_Drs; + double AAac = 0.0168869 ; + double alpha1ac = 0.11125 ; + double beta1ac = 10.357 ; + double beta2ac = 3.6231 ; + double beta3ac = 0.88026 ; + double beta4ac = 0.49671 ; + double ecrs1_q0, ecrs1_q1, ecrs1_q1p, ecrs1_den, ecrs1_log, ecrs1, Decrs1_Drs; + double AA1 = 0.01554535 ; + double alpha11 = 0.20548 ; + double beta11 = 14.1189 ; + double beta21 = 6.1977 ; + double beta31 = 3.3662 ; + double beta41 = 0.62517 ; + double f_zeta, fp_zeta, zeta4, gcrs, ec_lsda1; + // constants for H1 of epsilon_c^1 + double r = 0.031091; + double rPhi3, w1, A, t, g, H1, ec1; + // constants for switching function f_c + double c1c = 0.64; + double c2c = 1.5; + double dc = 0.7; + + double DzetaDnup, DzetaDndn, DrsDn, DdxDnup, DdxDndn, DGcDnup, DGcDndn, DgInf0sDs, DgInf0sDn, DgInf0sDDn, DecLDA0Dn, Dw0Dn, DH0Dn, DH0DDn, Dec0Dnup, Dec0Dndn, Dec0DDn; + double DgcrsDrs, Dec_lsda1_Drs, Dfzeta4_Dzeta, Dec_lsda1_Dzeta, Dec_lsda1Dnup, Dec_lsda1Dndn; + double DbetaDn, DphiDnup, DphiDndn, DtDnup, DtDndn, DtDDn, Dw1Dnup, Dw1Dndn, DADnup, DADndn, DgDnup, DgDndn, DgDDn, DH1Dnup, DH1Dndn, DH1DDn, Dec1Dnup, Dec1Dndn, Dec1DDn; + double DfcDnup, DfcDndn, DfcDDn, DfcDtau, DepsiloncDnup, DepsiloncDndn, DepsiloncDDn, DepsiloncDtau; + int i; + for (i = 0; i < length; i++) { + zeta = zeta_dzetadnup_dzetadndn[0][i]; + phi = (pow(1.0 + zeta, 2.0/3.0) + pow(1.0 - zeta, 2.0/3.0)) / 2.0; + dx = (pow(1.0 + zeta, 4.0/3.0) + pow(1.0 - zeta, 4.0/3.0)) / 2.0; + s = s_dsdn_dsddn[0][i]; + alphaP = alphaP_dadnup_dadndn_daddn_dadtau[0][i]; + rs = pow(0.75/(M_PI*rho[i]), 1.0/3.0); + // epsilon_c^0 (\alpha approach 0) + ecLDA0 = -b1c / (1.0 + b2c*sqrt(rs) + b3c*rs); + cx0 = -3.0/(4.0*M_PI) * pow(9.0*M_PI/4.0, 1.0/3.0); + Gc = (1.0 - 2.3631*(dx - 1.0)) * (1.0 - pow(zeta, 12.0)); + w0 = exp(-ecLDA0/b1c) - 1.0; + xiInf0 = pow(3.0*M_PI*M_PI/16.0, 2.0/3.0) * (betaRsInf*1.0/(cx0 - f0)); // \xi_{r_s->\inf}(\zeta=0), 0.128026 + gInf0s = pow(1.0 + 4.0*xiInf0*s*s, -0.25); + H0 = b1c*log(1.0 + w0*(1.0 - gInf0s)); + ec0 = (ecLDA0 + H0)*Gc; + // epsilon_c^1 (\alpha approach 1) + double sqrRs = sqrt(rs); + double rsmHalf = 1.0/sqrRs; + double beta = betaConst * (1.0 + 0.1*rs) / (1.0 + 0.1778*rs); + // epsilon_c LSDA1 + ecrs0_q0 = -2.0*AA0*(1.0 + alpha10*rs); + ecrs0_q1 = 2.0*AA0*(beta10*sqrRs + beta20*rs + beta30*rs*sqrRs + beta40*rs*rs); + ecrs0_q1p = AA0*(beta10*rsmHalf + 2.0*beta20 + 3.0*beta30*sqrRs + 4.0*beta40*rs); + ecrs0_den = 1.0 / (ecrs0_q1*ecrs0_q1 + ecrs0_q1); + ecrs0_log = -log(ecrs0_q1*ecrs0_q1*ecrs0_den); + ecrs0 = ecrs0_q0*ecrs0_log; + Decrs0_Drs = -2.0*AA0*alpha10*ecrs0_log - ecrs0_q0*ecrs0_q1p*ecrs0_den; + + ac_q0 = -2.0*AAac*(1.0 + alpha1ac*rs); + ac_q1 = 2.0*AAac*(beta1ac*sqrRs + beta2ac*rs + beta3ac*rs*sqrRs + beta4ac*rs*rs); + ac_q1p = AAac*(beta1ac*rsmHalf + 2.0*beta2ac + 3.0*beta3ac*sqrRs + 4.0*beta4ac*rs); + ac_den = 1.0 / (ac_q1*ac_q1 + ac_q1); + ac_log = -log(ac_q1*ac_q1*ac_den); + ac = ac_q0*ac_log; + Dac_Drs = -2.0*AAac*alpha1ac*ac_log - ac_q0*ac_q1p*ac_den; + + ecrs1_q0 = -2.0*AA1*(1.0 + alpha11*rs); + ecrs1_q1 = 2.0*AA1*(beta11*sqrRs + beta21*rs + beta31*rs*sqrRs + beta41*rs*rs); + ecrs1_q1p = AA1*(beta11*rsmHalf + 2.0*beta21 + 3.0*beta31*sqrRs + 4.0*beta41*rs); + ecrs1_den = 1.0 / (ecrs1_q1*ecrs1_q1 + ecrs1_q1); + ecrs1_log = -log(ecrs1_q1*ecrs1_q1*ecrs1_den); + ecrs1 = ecrs1_q0*ecrs1_log; + Decrs1_Drs = -2.0*AA1*alpha11*ecrs1_log - ecrs1_q0*ecrs1_q1p*ecrs1_den; + + f_zeta = (pow(1.0+zeta, 4.0/3.0) + pow(1.0-zeta, 4.0/3.0) - 2.0 ) / (pow(2.0, 4.0/3.0) - 2.0); + fp_zeta = (pow(1.0+zeta, 1.0/3.0) - pow(1.0-zeta, 1.0/3.0)) * 4.0/3.0 / (pow(2.0, 4.0/3.0) - 2.0); + zeta4 = pow(zeta, 4.0); + gcrs = ecrs1 - ecrs0 + ac/1.709921; + ec_lsda1 = ecrs0 + f_zeta * (zeta4 * gcrs - ac/1.709921); + // H1 + rPhi3 = r*phi*phi*phi; + w1 = exp(-ec_lsda1/rPhi3) - 1.0; + A = beta / (r*w1); + t = pow(3.0*M_PI*M_PI/16.0, 1.0/3.0) * s/(phi*sqrRs); + g = pow(1.0 + 4.0*A*t*t, -0.25); + H1 = rPhi3 * log(1.0 + w1*(1.0 - g)); + ec1 = ec_lsda1 + H1; + // printf("point %3d, ec0 %.7E, ec1 %.7E\n", i, ec0, ec1); + // interpolate and extrapolate epsilon_c + double fc; + if (alphaP > 2.5) { + fc = -dc*exp(c2c / (1.0 - alphaP)); + } + else if (alphaP > 0.0) { + double alpha2, alpha3, alpha4, alpha5, alpha6, alpha7; + alpha2 = alphaP *alphaP; alpha3 = alpha2*alphaP; + alpha4 = alpha3*alphaP; alpha5 = alpha4*alphaP; + alpha6 = alpha5*alphaP; alpha7 = alpha6*alphaP; + fc = 1.0 + (-0.64)*alphaP + (-0.4352)*alpha2 + (-1.535685604549)*alpha3 + 3.061560252175*alpha4 + + (-1.915710236206)*alpha5 + 0.516884468372*alpha6 + (-0.051848879792)*alpha7; + } + else { + fc = exp(-c1c*alphaP / (1.0 - alphaP)); + } + epsilonc[i] = ec1 + fc*(ec0 - ec1); + // compute variation of epsilon_c^0 + DzetaDnup = zeta_dzetadnup_dzetadndn[1][i]; + DzetaDndn = zeta_dzetadnup_dzetadndn[2][i]; + DrsDn = -4.0*M_PI/9.0 * pow(4.0*M_PI/3.0*rho[i], -4.0/3.0); + DdxDnup = (4.0/3.0*pow(1.0 + zeta, 1.0/3.0) - 4.0/3.0*pow(1.0 - zeta, 1.0/3.0))/2.0 * DzetaDnup; + DdxDndn = (4.0/3.0*pow(1.0 + zeta, 1.0/3.0) - 4.0/3.0*pow(1.0 - zeta, 1.0/3.0))/2.0 * DzetaDndn; + DGcDnup = -2.3631*DdxDnup*(1.0 - pow(zeta, 12.0)) + (1.0 - 2.3631*(dx - 1))*(-12.0*pow(zeta, 11.0)*DzetaDnup); + // if (i==4) { + // printf("point 4, DdxDnup %10.8f, DzetaDnup %10.8f\n", DdxDnup, DzetaDnup); + // } + DGcDndn = -2.3631*DdxDndn*(1.0 - pow(zeta, 12.0)) + (1.0 - 2.3631*(dx - 1))*(-12.0*pow(zeta, 11.0)*DzetaDndn); + DgInf0sDs = -0.25*pow(1.0 + 4.0*xiInf0*s*s, -1.25) * (4.0*xiInf0*2.0*s); + DgInf0sDn = DgInf0sDs * s_dsdn_dsddn[1][i]; + DgInf0sDDn = DgInf0sDs * s_dsdn_dsddn[2][i]; + DecLDA0Dn = b1c*(0.5*b2c/sqrRs + b3c) / pow(1.0 + b2c*sqrRs + b3c*rs, 2.0) * DrsDn; + Dw0Dn = (w0 + 1.0) * (-DecLDA0Dn/b1c); + DH0Dn = b1c*(Dw0Dn*(1.0 - gInf0s) - w0*DgInf0sDn) / (1.0 + w0*(1.0 - gInf0s)); + DH0DDn = b1c*(-w0*DgInf0sDDn) / (1.0 + w0*(1.0 - gInf0s)); + // double Dec0Dn = (DecLDA0Dn + DH0Dn)*Gc + (ec0 + H0)*DGcDn; + Dec0Dnup = (DecLDA0Dn + DH0Dn)*Gc + (ecLDA0 + H0)*DGcDnup; + // if (i==4) { + // printf("point 4, DecLDA0Dn %10.8f, DH0Dn %10.8f, Gc %10.8f, ecLDA0 %10.8f, DGcDnup %10.8f\n", DecLDA0Dn, DH0Dn, Gc, ecLDA0, DGcDnup); + // } + Dec0Dndn = (DecLDA0Dn + DH0Dn)*Gc + (ecLDA0 + H0)*DGcDndn; + Dec0DDn = DH0DDn*Gc; + // compute variation of epsilon_c^1 + DgcrsDrs = Decrs1_Drs - Decrs0_Drs + Dac_Drs/1.709921; + Dec_lsda1_Drs = Decrs0_Drs + f_zeta * (zeta4 * DgcrsDrs - Dac_Drs/1.709921); + // if (i==4) { + // printf("point 4, Decrs0_Drs %10.8f, f_zeta %10.8f, zeta4 %10.8f, DgcrsDrs %10.8f, Dac_Drs %10.8f\n", Decrs0_Drs, f_zeta, zeta4, DgcrsDrs, Dac_Drs); + // } + Dfzeta4_Dzeta = 4.0 * (zeta*zeta*zeta) * f_zeta + fp_zeta * zeta4; + Dec_lsda1_Dzeta = Dfzeta4_Dzeta * gcrs - fp_zeta * ac/1.709921; + Dec_lsda1Dnup = (- rs * 1.0/3.0 * Dec_lsda1_Drs - zeta * Dec_lsda1_Dzeta + Dec_lsda1_Dzeta) / rho[i]; + Dec_lsda1Dndn = (- rs * 1.0/3.0 * Dec_lsda1_Drs - zeta * Dec_lsda1_Dzeta - Dec_lsda1_Dzeta) / rho[i]; + // if (i==4) { + // printf("point 4, rs %10.8f, Dec_lsda1_Drs %10.8f, zeta %10.8f, Dec_lsda1_Dzeta %10.8f\n", rs, Dec_lsda1_Drs, zeta, Dec_lsda1_Dzeta); + // } + // double denominatorInLogLSDA1 = 2.0*AA*(beta1*sqrRs + beta2*rs + beta3*sqrRs*rs + beta4*pow(rs, p + 1.0)); + // double Dec_lsda1Dn = -(rs/rho[i]/3.0) * (-2.0*AA*alpha1*log(1.0 + 1.0/denominatorInLogLSDA1) + // -((-2.0*AA*(1.0 + alpha1*rs))*(AA*(beta1/sqrRs + 2.0*beta2 + 3.0*beta3*sqrRs + 2.0*(p + 1.0)*beta4*pow(rs, p)))) + // / (denominatorInLogLSDA1*denominatorInLogLSDA1 + denominatorInLogLSDA1)); // from LDA_PW. If spin is added, the formula needs to be modified! + // printf("point %3d, epsilonc %.7E, Dec0Dn %.7E, Dec_lsda1Dn %.7E\n", i, epsilonc[i], Dec0Dn, Dec_lsda1Dn); + DbetaDn = 0.066725*(0.1*(1.0 + 0.1778*rs) - 0.1778*(1.0 + 0.1*rs)) / (1.0 + 0.1778*rs) / (1.0 + 0.1778*rs) * DrsDn; + DphiDnup = 0.5*(2.0/3.0*pow(1.0 + zeta, -1.0/3.0) - 2.0/3.0*pow(1.0 - zeta, -1.0/3.0)) * DzetaDnup; + DphiDndn = 0.5*(2.0/3.0*pow(1.0 + zeta, -1.0/3.0) - 2.0/3.0*pow(1.0 - zeta, -1.0/3.0)) * DzetaDndn; + DtDnup = pow(3.0*M_PI*M_PI/16.0, 1.0/3.0) * (phi*sqrRs*s_dsdn_dsddn[1][i] - s*(DphiDnup*sqrRs + phi*DrsDn/(2.0*sqrRs))) / (phi*phi*rs); + DtDndn = pow(3.0*M_PI*M_PI/16.0, 1.0/3.0) * (phi*sqrRs*s_dsdn_dsddn[1][i] - s*(DphiDndn*sqrRs + phi*DrsDn/(2.0*sqrRs))) / (phi*phi*rs); + DtDDn = t*s_dsdn_dsddn[2][i]/s; + Dw1Dnup = (w1 + 1.0) * (-(rPhi3*Dec_lsda1Dnup - r*ec_lsda1*(3.0*phi*phi*DphiDnup)) / rPhi3 / rPhi3); + Dw1Dndn = (w1 + 1.0) * (-(rPhi3*Dec_lsda1Dndn - r*ec_lsda1*(3.0*phi*phi*DphiDndn)) / rPhi3 / rPhi3); + DADnup = (w1*DbetaDn - beta*Dw1Dnup) / (r*w1*w1); + DADndn = (w1*DbetaDn - beta*Dw1Dndn) / (r*w1*w1); + DgDnup = -0.25*pow(1.0 + 4.0*A*t*t, -1.25) * (4.0*(DADnup*t*t + 2.0*A*t*DtDnup)); + DgDndn = -0.25*pow(1.0 + 4.0*A*t*t, -1.25) * (4.0*(DADndn*t*t + 2.0*A*t*DtDndn)); + DgDDn = -0.25*pow(1.0 + 4.0*A*t*t, -1.25) * (4.0*2.0*A*t*DtDDn); + DH1Dnup = 3*r*phi*phi*DphiDnup*log(1.0 + w1*(1.0 - g)) + rPhi3*(Dw1Dnup*(1.0 - g) - w1*DgDnup) / (1.0 + w1*(1.0 - g)); + DH1Dndn = 3*r*phi*phi*DphiDndn*log(1.0 + w1*(1.0 - g)) + rPhi3*(Dw1Dndn*(1.0 - g) - w1*DgDndn) / (1.0 + w1*(1.0 - g)); + DH1DDn = rPhi3*(-w1*DgDDn) / (1.0 + w1*(1.0 - g)); + Dec1Dnup = Dec_lsda1Dnup + DH1Dnup; + Dec1Dndn = Dec_lsda1Dndn + DH1Dndn; + Dec1DDn = DH1DDn; + // if (i == 4) { + // printf("point 4, Dec_lsda1Dnup %10.8f, DH1Dnup %10.8f, DphiDnup %10.8f, Dw1Dnup %10.8f, DgDnup %10.8f\n", Dec_lsda1Dnup, DH1Dnup, DphiDnup, Dw1Dnup, DgDnup); + // } + + // compute variation of f_c and epsilon_c + double DfcDalpha; + if (alphaP > 2.5) { + DfcDalpha = fc*(c2c/(1.0 - alphaP)/(1.0 - alphaP)); + } + else if (alphaP > 0.0) { + double alpha2 = alphaP *alphaP; double alpha3 = alpha2*alphaP; + double alpha4 = alpha3*alphaP; double alpha5 = alpha4*alphaP; + double alpha6 = alpha5*alphaP; + DfcDalpha = (-0.64) + (-0.4352)*alphaP*2.0 + (-1.535685604549)*alpha2*3.0 + 3.061560252175*alpha3*4.0 + + (-1.915710236206)*alpha4*5.0 + 0.516884468372*alpha5*6.0 + (-0.051848879792)*alpha6*7.0; + } + else { + DfcDalpha = fc*(-c1c/(1.0 - alphaP)/(1.0 - alphaP)); + } + DfcDnup = DfcDalpha*alphaP_dadnup_dadndn_daddn_dadtau[1][i]; + DfcDndn = DfcDalpha*alphaP_dadnup_dadndn_daddn_dadtau[2][i]; + DfcDDn = DfcDalpha*alphaP_dadnup_dadndn_daddn_dadtau[3][i]; + DfcDtau = DfcDalpha*alphaP_dadnup_dadndn_daddn_dadtau[4][i]; + DepsiloncDnup = Dec1Dnup + fc*(Dec0Dnup - Dec1Dnup) + DfcDnup*(ec0 - ec1); + DepsiloncDndn = Dec1Dndn + fc*(Dec0Dndn - Dec1Dndn) + DfcDndn*(ec0 - ec1); + DepsiloncDDn = Dec1DDn + fc*(Dec0DDn -Dec1DDn) + DfcDDn*(ec0 - ec1); + DepsiloncDtau = DfcDtau*(ec0 - ec1); + vc[i] = epsilonc[i] + rho[i]*DepsiloncDnup; + vc[length+i] = epsilonc[i] + rho[i]*DepsiloncDndn; + v2c[i] = rho[i]*DepsiloncDDn; + v3c[i] = rho[i]*DepsiloncDtau; + // if (i == 4) + // printf("point 4, Dec1Dnup %10.8f, fc %10.8f, Dec0Dnup %10.8f, Dec1Dnup %10.8f, DfcDnup %10.8f, ec0 %10.8f, ec1 %10.8f\n", Dec1Dnup, fc, Dec0Dnup, Dec1Dnup, DfcDnup, ec0, ec1); + } +} \ No newline at end of file diff --git a/src/xc/vdW/vdWDF/vdWDFinitialization.c b/src/xc/vdW/vdWDF/vdWDFinitialization.c index 38f79111..35cad53c 100644 --- a/src/xc/vdW/vdWDF/vdWDFinitialization.c +++ b/src/xc/vdW/vdWDF/vdWDFinitialization.c @@ -83,7 +83,7 @@ void vdWDF_initial_read_kernel(SPARC_OBJ *pSPARC) { double vdWdk = 2.0 * M_PI / rMax; pSPARC->vdWDFdk = vdWdk; int nqs = 20; pSPARC->vdWDFnqs = nqs; - if (pSPARC->vdWDFFlag == 1) { // vdWDF1 + if (pSPARC->ixc[3] == 1) { // vdWDF1 pSPARC->vdWDFZab = -0.8491; } else { // vdWDF2 diff --git a/tests/BaTiO3_rscan/Ba_LDA2.psp8 b/tests/BaTiO3_rscan/Ba_LDA2.psp8 new file mode 100644 index 00000000..6d40a506 --- /dev/null +++ b/tests/BaTiO3_rscan/Ba_LDA2.psp8 @@ -0,0 +1,3680 @@ +Ba ONCVPSP-4.0.1 r_core= 2.94370 2.92614 2.96136 2.53480 + 56.0000 10.0000 200312 zatom,zion,pspd + 8 2 3 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 2 0 nproj + 1 1 extension_switch + 0 3.6376799250455E+00 4.5903052029715E-01 + 1 0.0000000000000E+00 -1.7460755064036E-12 5.3828330681682E-12 + 2 1.0000000000000E-02 3.0639771642836E-02 -9.6358028238981E-03 + 3 2.0000000000000E-02 6.1257813073733E-02 -1.9248992961993E-02 + 4 3.0000000000000E-02 9.1832421976395E-02 -2.8817017628641E-02 + 5 4.0000000000000E-02 1.2234195173480E-01 -3.8317443570049E-02 + 6 5.0000000000000E-02 1.5276483905631E-01 -4.7728016160398E-02 + 7 6.0000000000000E-02 1.8307963132344E-01 -5.7026717698010E-02 + 8 7.0000000000000E-02 2.1326501358617E-01 -6.6191824641203E-02 + 9 8.0000000000000E-02 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1.4924341681700E-11 + 587 5.8600000000000E+00 7.1619150538239E-03 7.1620426121186E-03 1.4137871013599E-11 + 588 5.8700000000000E+00 7.1012697344720E-03 7.1013958467870E-03 1.3392913586542E-11 + 589 5.8800000000000E+00 7.0411119422282E-03 7.0412366260672E-03 1.2687274355724E-11 + 590 5.8900000000000E+00 6.9814378535845E-03 6.9815611262081E-03 1.2018874517565E-11 + 591 5.9000000000000E+00 6.9222436806972E-03 6.9223655591270E-03 1.1385745337566E-11 + 592 5.9100000000000E+00 6.8635256708090E-03 6.8636461718317E-03 1.0786022425202E-11 + 593 5.9200000000000E+00 6.8052801056825E-03 6.8053992458540E-03 1.0217940107526E-11 + 594 5.9300000000000E+00 6.7475033010505E-03 6.7476210966992E-03 9.6798261798993E-12 + 595 5.9400000000000E+00 6.6901916060788E-03 6.6903080733102E-03 9.1700969671181E-12 + 596 5.9500000000000E+00 6.6333414028446E-03 6.6334565575444E-03 8.6872526887420E-12 + 597 5.9600000000000E+00 6.5769491058255E-03 6.5770629636634E-03 8.2298729227247E-12 + 598 5.9700000000000E+00 6.5210111614021E-03 6.5211237378356E-03 7.7966123988231E-12 + 599 5.9800000000000E+00 6.4655240473750E-03 6.4656353576527E-03 7.3861970865530E-12 + 600 5.9900000000000E+00 6.4104842724914E-03 6.4105943316565E-03 6.9974203723381E-12 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#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. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ba 56.00 9 4 3 psp8 +# +# n l f + 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 + 5 0 2.00 + 5 1 6.00 + 5 2 1.00 + 6 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 3 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.92779 0.00000 5 8 4.58118 + 1 2.92559 0.00000 5 8 4.80909 + 2 2.95594 0.00000 5 8 5.73962 + 3 2.52040 0.14815 5 8 7.53728 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 2.29845 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.00000 + 1 2 1.60356 + 2 2 1.83660 + 3 2 1.30997 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP diff --git a/tests/BaTiO3_rscan/O_LDA2.psp8 b/tests/BaTiO3_rscan/O_LDA2.psp8 new file mode 100644 index 00000000..7d261f2d --- /dev/null +++ b/tests/BaTiO3_rscan/O_LDA2.psp8 @@ -0,0 +1,2464 @@ +O ONCVPSP-4.0.1 r_core= 1.28926 1.47061 + 8.0000 6.0000 200312 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 9.7698151978919E+00 1.3334358839814E+00 + 1 0.0000000000000E+00 -1.3136873810993E-09 1.0253604909582E-09 + 2 1.0000000000000E-02 9.4435696450572E-02 -2.1788164677669E-02 + 3 2.0000000000000E-02 1.8861974086561E-01 -4.3532793159317E-02 + 4 3.0000000000000E-02 2.8230111343504E-01 -6.5188584983888E-02 + 5 4.0000000000000E-02 3.7523005115904E-01 -8.6706730832775E-02 + 6 5.0000000000000E-02 4.6715865751060E-01 -1.0803320759397E-01 + 7 6.0000000000000E-02 5.5784149060013E-01 -1.2910713366777E-01 + 8 7.0000000000000E-02 6.4703612429400E-01 -1.4985920594427E-01 + 9 8.0000000000000E-02 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5.8500000000000E+00 5.4017478919657E-05 5.4023301018076E-05 0.0000000000000E+00 + 587 5.8600000000000E+00 5.2941169536181E-05 5.2946881977295E-05 0.0000000000000E+00 + 588 5.8700000000000E+00 5.1886619700863E-05 5.1892224583552E-05 0.0000000000000E+00 + 589 5.8800000000000E+00 5.0853382265434E-05 5.0858881647629E-05 0.0000000000000E+00 + 590 5.8900000000000E+00 4.9841019441021E-05 4.9846415340517E-05 0.0000000000000E+00 + 591 5.9000000000000E+00 4.8849102598099E-05 4.8854396993359E-05 0.0000000000000E+00 + 592 5.9100000000000E+00 4.7877212071141E-05 4.7882406902078E-05 0.0000000000000E+00 + 593 5.9200000000000E+00 4.6924936966987E-05 4.6930034135734E-05 0.0000000000000E+00 + 594 5.9300000000000E+00 4.5991874977639E-05 4.5996876349299E-05 0.0000000000000E+00 + 595 5.9400000000000E+00 4.5077632197222E-05 4.5082539600609E-05 0.0000000000000E+00 + 596 5.9500000000000E+00 4.4181822943020E-05 4.4186638171379E-05 0.0000000000000E+00 + 597 5.9600000000000E+00 4.3304069580049E-05 4.3308794391760E-05 0.0000000000000E+00 + 598 5.9700000000000E+00 4.2444002349670E-05 4.2448638468945E-05 0.0000000000000E+00 + 599 5.9800000000000E+00 4.1601259202188E-05 4.1605808319750E-05 0.0000000000000E+00 + 600 5.9900000000000E+00 4.0775485632686E-05 4.0779949406431E-05 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#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. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.28705 0.00000 5 8 8.98916 + 1 1.46383 0.00000 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.89909 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP diff --git a/tests/BaTiO3_rscan/Ti_LDA2.psp8 b/tests/BaTiO3_rscan/Ti_LDA2.psp8 new file mode 100644 index 00000000..353437b7 --- /dev/null +++ b/tests/BaTiO3_rscan/Ti_LDA2.psp8 @@ -0,0 +1,3071 @@ +Ti ONCVPSP-4.0.1 r_core= 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5.7900000000000E+00 3.7931448429580E-03 3.7932040720821E-03 0.0000000000000E+00 + 581 5.8000000000000E+00 3.7451690859285E-03 3.7452275572364E-03 0.0000000000000E+00 + 582 5.8100000000000E+00 3.6977855360617E-03 3.6978432595920E-03 0.0000000000000E+00 + 583 5.8200000000000E+00 3.6509871571122E-03 3.6510441427642E-03 0.0000000000000E+00 + 584 5.8300000000000E+00 3.6047669913488E-03 3.6048232488848E-03 0.0000000000000E+00 + 585 5.8400000000000E+00 3.5591181587732E-03 3.5591736978206E-03 0.0000000000000E+00 + 586 5.8500000000000E+00 3.5140338563452E-03 3.5140886863980E-03 0.0000000000000E+00 + 587 5.8600000000000E+00 3.4695073572126E-03 3.4695614876338E-03 0.0000000000000E+00 + 588 5.8700000000000E+00 3.4255320099481E-03 3.4255854499715E-03 0.0000000000000E+00 + 589 5.8800000000000E+00 3.3821012377919E-03 3.3821539965239E-03 0.0000000000000E+00 + 590 5.8900000000000E+00 3.3392085378997E-03 3.3392606243213E-03 0.0000000000000E+00 + 591 5.9000000000000E+00 3.2968474805978E-03 3.2968989035661E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 3.2550117086424E-03 3.2550624768928E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 3.2136949364864E-03 3.2137450586341E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 3.1728909495513E-03 3.1729404340932E-03 0.0000000000000E+00 + 595 5.9400000000000E+00 3.1325936035046E-03 3.1326424588210E-03 0.0000000000000E+00 + 596 5.9500000000000E+00 3.0927968235444E-03 3.0928450579004E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 3.0534946036877E-03 3.0535422252354E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 3.0146810060670E-03 3.0147280228466E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 2.9763501602306E-03 2.9763965801723E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 2.9384962624496E-03 2.9385420933752E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#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. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Ti 22.00 3 4 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.44202 0.00000 5 8 3.75809 + 1 2.31661 0.00000 5 8 6.54321 + 2 2.24789 0.00000 5 8 7.03480 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.62740 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.50000 + 1 2 2.12460 + 2 2 1.17895 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt new file mode 100644 index 00000000..18474ea3 --- /dev/null +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.inpt @@ -0,0 +1,16 @@ +# nprocs: 24 +# Test: BaTiO3 # +LATVEC: +1 0 0 +0 1 0 +0 0 1 +CELL: 7.63 7.63 7.63 +MESH_SPACING: 0.10 +BC: P P P +EXCHANGE_CORRELATION: RSCAN +# EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-5 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +CALC_STRESS: 1 +# CALC_PRES: 1 diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion new file mode 100644 index 00000000..4a25ce6f --- /dev/null +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.ion @@ -0,0 +1,40 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Ba # atom type +PSEUDO_POT: ../Ba_LDA2.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +7.540463013371621 7.248833728543416 7.518607464589964 + +# 0 0 0 + +ATOM_TYPE: Ti # atom type +PSEUDO_POT: ../Ti_LDA2.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +3.725768164762889 3.878328962888697 3.426961342823767 + +#0.5 0.5 0.5 + +ATOM_TYPE: O # atom type +PSEUDO_POT: ../O_LDA2.psp8 +N_TYPE_ATOM: 3 # number of atoms of this type +COORD: # coordinates follows + 4.052740031589397 7.190115020153727 3.856885000727702 + 7.090600941523509 3.476460666072041 3.727807248988862 + 3.601707961096307 3.648353082729004 0.199860166191001 + diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout new file mode 100644 index 00000000..2b641986 --- /dev/null +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refout @@ -0,0 +1,147 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 77 77 77 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 29 +CHEB_DEGREE: 50 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 9.82E-06 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: BaTiO3_rscan +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.630000000000000 0.000000000000000 0.000000000000000 +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 +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 6 +NP_DOMAIN_PARAL: 2 2 4 +NP_DOMAIN_PHI_PARAL: 4 4 6 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.0990909 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : 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 +Atomic mass : 137.327 +Pseudocharge radii of atom type 1 : 6.54 6.54 6.54 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Ti 12 +Pseudopotential : ../Ti.psp8 +Atomic mass : 47.867 +Pseudocharge radii of atom type 2 : 6.44 6.44 6.44 (x, y, z dir) +Number of atoms of type 2 : 1 +Atom type 3 (valence electrons) : O 6 +Pseudopotential : ../O.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 3 : 6.54 6.54 6.54 (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 +=================================================================== + 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 +==================================================================== + 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) +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) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 10.896 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) * +*************************************************************************** + diff --git a/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic new file mode 100644 index 00000000..56d66853 --- /dev/null +++ b/tests/BaTiO3_rscan/high_accuracy/BaTiO3_rscan.refstatic @@ -0,0 +1,22 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Ba: + 0.9882651394 0.9500437390 0.9854007162 +Fractional coordinates of Ti: + 0.4883051330 0.5082999951 0.4491430331 +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 +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 +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 diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt new file mode 100644 index 00000000..f889687e --- /dev/null +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.inpt @@ -0,0 +1,16 @@ +# nprocs: 24 +# Test: BaTiO3 # +LATVEC: +1 0 0 +0 1 0 +0 0 1 +CELL: 7.63 7.63 7.63 +MESH_SPACING: 0.15 +BC: P P P +EXCHANGE_CORRELATION: RSCAN +# EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-5 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +CALC_STRESS: 1 +# CALC_PRES: 1 diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion new file mode 100644 index 00000000..4a25ce6f --- /dev/null +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.ion @@ -0,0 +1,40 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# PSEUDO_POT: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Ba # atom type +PSEUDO_POT: ../Ba_LDA2.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +7.540463013371621 7.248833728543416 7.518607464589964 + +# 0 0 0 + +ATOM_TYPE: Ti # atom type +PSEUDO_POT: ../Ti_LDA2.psp8 +N_TYPE_ATOM: 1 # number of atoms of this type +COORD: # coordinates follows +3.725768164762889 3.878328962888697 3.426961342823767 + +#0.5 0.5 0.5 + +ATOM_TYPE: O # atom type +PSEUDO_POT: ../O_LDA2.psp8 +N_TYPE_ATOM: 3 # number of atoms of this type +COORD: # coordinates follows + 4.052740031589397 7.190115020153727 3.856885000727702 + 7.090600941523509 3.476460666072041 3.727807248988862 + 3.601707961096307 3.648353082729004 0.199860166191001 + diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout new file mode 100644 index 00000000..f375dc2b --- /dev/null +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refout @@ -0,0 +1,146 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 51 51 51 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 29 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.24E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: BaTiO3_rscan +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.630000000000000 0.000000000000000 0.000000000000000 +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 +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 6 +NP_DOMAIN_PARAL: 2 2 2 +NP_DOMAIN_PHI_PARAL: 3 4 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.149608 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : 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 +Atomic mass : 137.327 +Pseudocharge radii of atom type 1 : 6.73 6.73 6.73 (x, y, z dir) +Number of atoms of type 1 : 1 +Atom type 2 (valence electrons) : Ti 12 +Pseudopotential : ../Ti.psp8 +Atomic mass : 47.867 +Pseudocharge radii of atom type 2 : 6.73 6.73 6.73 (x, y, z dir) +Number of atoms of type 2 : 1 +Atom type 3 (valence electrons) : O 6 +Pseudopotential : ../O.psp8 +Atomic mass : 15.9994 +Pseudocharge radii of atom type 3 : 6.73 6.73 6.73 (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 +=================================================================== + 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 +==================================================================== + 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) +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) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 4.525 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) * +*************************************************************************** + diff --git a/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic new file mode 100644 index 00000000..2650d124 --- /dev/null +++ b/tests/BaTiO3_rscan/standard/BaTiO3_rscan.refstatic @@ -0,0 +1,22 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Ba: + 0.9882651394 0.9500437390 0.9854007162 +Fractional coordinates of Ti: + 0.4883051330 0.5082999951 0.4491430331 +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 +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 +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 diff --git a/tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 b/tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 new file mode 100644 index 00000000..9825ecbb --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/Fe_LDA.psp8 @@ -0,0 +1,3071 @@ +Fe ONCVPSP-4.0.1 r_core= 2.09643 2.09643 2.05915 + 26.0000 16.0000 200312 zatom,zion,pspd + 8 2 2 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 2 0 0 nproj + 1 1 extension_switch + 0 1.8231323585397E+01 -2.3048817879911E+00 + 1 0.0000000000000E+00 -2.4684221333615E-10 2.8921198769183E-11 + 2 1.0000000000000E-02 7.0241166635893E-02 3.0015438815162E-02 + 3 2.0000000000000E-02 1.4025114902641E-01 6.0021822118010E-02 + 4 3.0000000000000E-02 2.0979985190081E-01 9.0010014470836E-02 + 5 4.0000000000000E-02 2.7865935048394E-01 1.1997072139460E-01 + 6 5.0000000000000E-02 3.4660495717320E-01 1.4989441186454E-01 + 7 6.0000000000000E-02 4.1341626610667E-01 1.7977124320455E-01 + 8 7.0000000000000E-02 4.7887816854508E-01 2.0959098914587E-01 + 9 8.0000000000000E-02 5.4278183223693E-01 2.3934297178636E-01 + 10 9.0000000000000E-02 6.0492563824084E-01 2.6901599815136E-01 + 11 1.0000000000000E-01 6.6511606903770E-01 2.9859830201467E-01 + 12 1.1000000000000E-01 7.2316854217639E-01 3.2807749159054E-01 + 13 1.2000000000000E-01 7.7890818415397E-01 3.5744050365381E-01 + 14 1.3000000000000E-01 8.3217053973347E-01 3.8667356458640E-01 + 15 1.4000000000000E-01 8.8280221244226E-01 4.1576215878587E-01 + 16 1.5000000000000E-01 9.3066143256810E-01 4.4469100480388E-01 + 17 1.6000000000000E-01 9.7561854957303E-01 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3.2000000000000E-01 1.2447475381794E+00 8.9364929159229E-01 + 34 3.3000000000000E-01 1.2330509157492E+00 9.1628900716610E-01 + 35 3.4000000000000E-01 1.2182833034142E+00 9.3836043887140E-01 + 36 3.5000000000000E-01 1.2005371982289E+00 9.5984003473552E-01 + 37 3.6000000000000E-01 1.1799119891236E+00 9.8070464613598E-01 + 38 3.7000000000000E-01 1.1565132197365E+00 1.0009316256128E+00 + 39 3.8000000000000E-01 1.1304518474216E+00 1.0204989232019E+00 + 40 3.9000000000000E-01 1.1018435047154E+00 1.0393851805311E+00 + 41 4.0000000000000E-01 1.0708077693678E+00 1.0575698219429E+00 + 42 4.1000000000000E-01 1.0374674488225E+00 1.0750331419396E+00 + 43 4.2000000000000E-01 1.0019478847467E+00 1.0917563882818E+00 + 44 4.3000000000000E-01 9.6437628288518E-01 1.1077218401151E+00 + 45 4.4000000000000E-01 9.2488107312951E-01 1.1229128805482E+00 + 46 4.5000000000000E-01 8.8359130428015E-01 1.1373140631563E+00 + 47 4.6000000000000E-01 8.4063607751490E-01 1.1509111719469E+00 + 48 4.7000000000000E-01 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2.4039722050081E-03 2.4043512851870E-03 0.0000000000000E+00 + 561 5.6000000000000E+00 2.3691950580698E-03 2.3695685544711E-03 0.0000000000000E+00 + 562 5.6100000000000E+00 2.3349180539739E-03 2.3352860486666E-03 0.0000000000000E+00 + 563 5.6200000000000E+00 2.3011340688490E-03 2.3014966427012E-03 0.0000000000000E+00 + 564 5.6300000000000E+00 2.2678360788446E-03 2.2681933115412E-03 0.0000000000000E+00 + 565 5.6400000000000E+00 2.2350171587552E-03 2.2353691288149E-03 0.0000000000000E+00 + 566 5.6500000000000E+00 2.2026704806627E-03 2.2030172654553E-03 0.0000000000000E+00 + 567 5.6600000000000E+00 2.1707893125973E-03 2.1711309883598E-03 0.0000000000000E+00 + 568 5.6700000000000E+00 2.1393670172153E-03 2.1397036590688E-03 0.0000000000000E+00 + 569 5.6800000000000E+00 2.1083970504960E-03 2.1087287324620E-03 0.0000000000000E+00 + 570 5.6900000000000E+00 2.0778729604554E-03 2.0781997554713E-03 0.0000000000000E+00 + 571 5.7000000000000E+00 2.0477883858767E-03 2.0481103658120E-03 0.0000000000000E+00 + 572 5.7100000000000E+00 2.0181370550587E-03 2.0184542907305E-03 0.0000000000000E+00 + 573 5.7200000000000E+00 1.9889127845809E-03 1.9892253457689E-03 0.0000000000000E+00 + 574 5.7300000000000E+00 1.9601094780842E-03 1.9604174335461E-03 0.0000000000000E+00 + 575 5.7400000000000E+00 1.9317211250693E-03 1.9320245425553E-03 0.0000000000000E+00 + 576 5.7500000000000E+00 1.9037417997104E-03 1.9040407459785E-03 0.0000000000000E+00 + 577 5.7600000000000E+00 1.8761656596853E-03 1.8764602005150E-03 0.0000000000000E+00 + 578 5.7700000000000E+00 1.8489869450207E-03 1.8492771452279E-03 0.0000000000000E+00 + 579 5.7800000000000E+00 1.8221999769541E-03 1.8224859004045E-03 0.0000000000000E+00 + 580 5.7900000000000E+00 1.7957991568096E-03 1.7960808664330E-03 0.0000000000000E+00 + 581 5.8000000000000E+00 1.7697789648900E-03 1.7700565226938E-03 0.0000000000000E+00 + 582 5.8100000000000E+00 1.7441339593834E-03 1.7444074264659E-03 0.0000000000000E+00 + 583 5.8200000000000E+00 1.7188587752845E-03 1.7191282118484E-03 0.0000000000000E+00 + 584 5.8300000000000E+00 1.6939481233307E-03 1.6942135886958E-03 0.0000000000000E+00 + 585 5.8400000000000E+00 1.6693967889521E-03 1.6696583415684E-03 0.0000000000000E+00 + 586 5.8500000000000E+00 1.6451996312362E-03 1.6454573286967E-03 0.0000000000000E+00 + 587 5.8600000000000E+00 1.6213515819066E-03 1.6216054809593E-03 0.0000000000000E+00 + 588 5.8700000000000E+00 1.5978476443146E-03 1.5980978008754E-03 0.0000000000000E+00 + 589 5.8800000000000E+00 1.5746828924459E-03 1.5749293616103E-03 0.0000000000000E+00 + 590 5.8900000000000E+00 1.5518524699395E-03 1.5520953059948E-03 0.0000000000000E+00 + 591 5.9000000000000E+00 1.5293515891205E-03 1.5295908455574E-03 0.0000000000000E+00 + 592 5.9100000000000E+00 1.5071755300456E-03 1.5074112595701E-03 0.0000000000000E+00 + 593 5.9200000000000E+00 1.4853196395623E-03 1.4855518941068E-03 0.0000000000000E+00 + 594 5.9300000000000E+00 1.4637793303798E-03 1.4640081611146E-03 0.0000000000000E+00 + 595 5.9400000000000E+00 1.4425500801534E-03 1.4427755374977E-03 0.0000000000000E+00 + 596 5.9500000000000E+00 1.4216274305806E-03 1.4218495642136E-03 0.0000000000000E+00 + 597 5.9600000000000E+00 1.4010069865102E-03 1.4012258453818E-03 0.0000000000000E+00 + 598 5.9700000000000E+00 1.3806844150628E-03 1.3809000474043E-03 0.0000000000000E+00 + 599 5.9800000000000E+00 1.3606554447639E-03 1.3608678980983E-03 0.0000000000000E+00 + 600 5.9900000000000E+00 1.3409158646881E-03 1.3411251858408E-03 0.0000000000000E+00 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#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. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Fe 26.00 3 4 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 6.00 + 4 0 2.00 + 3 2 6.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 2 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.08576 0.00000 5 8 6.68986 + 1 2.09462 0.00000 5 8 7.45338 + 2 2.04730 0.00000 5 8 8.55864 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.86744 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.50000 + 1 2 2.97009 + 2 2 1.24375 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP 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 new file mode 100644 index 00000000..70794555 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.inpt @@ -0,0 +1,26 @@ +# nprocs: 24 + +SPIN_TYP: 1 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +LATVEC_SCALE: 2.840052 2.840052 2.840052 + +MESH_SPACING: 0.08 +FD_ORDER: 12 +BC: P P P +EXCHANGE_CORRELATION: RSCAN +ELEC_TEMP_TYPE: fermi-dirac +ELEC_TEMP: 315.775131 +TOL_SCF: 1e-5 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +# NSTATES: 10 +KPOINT_GRID: 3 2 2 +# KPOINT_SHIFT: 0 0 0.5 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +CALC_STRESS: 1 diff --git a/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.ion b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.ion new file mode 100644 index 00000000..b0d14482 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.ion @@ -0,0 +1,26 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../Fe_LDA.psp8 +#ATOMIC_MASS: +COORD_FRAC: # coordinates follows +0.000000 0.000000 0.000000 +0.520000 0.510000 0.490000 +SPIN: +1.0 +1.0 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 new file mode 100644 index 00000000..12d443b9 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refout @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 36 36 36 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 3 2 2 +KPOINT_SHIFT: 0 0.5 0.5 +SPIN_TYP: 1 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.001000000336 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 24 +CHEB_DEGREE: 54 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: none +TOL_PRECOND: 6.22E-06 +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: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Fe2_spin_rscan_kpt +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +2.840052000000000 0.000000000000000 0.000000000000000 +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 +*************************************************************************** +NP_SPIN_PARAL: 2 +NP_KPOINT_PARAL: 6 +NP_BAND_PARAL: 8 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 4 4 6 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.0788903 (Bohr) +Number of symmetry adapted k-points: 6 +Output printed to : 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 +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 +Estimated total memory usage : 1.45 GB +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 +==================================================================== + 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) +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) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 32.986 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) * +*************************************************************************** + 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 new file mode 100644 index 00000000..7711f866 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/high_accuracy/Fe2_spin_rscan_kpt.refstatic @@ -0,0 +1,14 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.0000000000 0.0000000000 0.0000000000 + 0.5200000000 0.5100000000 0.4900000000 +Total free energy (Ha): -2.282924605431014E+02 +Atomic forces (Ha/Bohr): + 6.0462395245E-01 1.9286334649E-01 -1.9286339117E-01 + -6.0462395245E-01 -1.9286334649E-01 1.9286339117E-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 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 new file mode 100644 index 00000000..1149b81b --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.inpt @@ -0,0 +1,26 @@ +# nprocs: 24 + +SPIN_TYP: 1 +LATVEC: +1 0 0 +0 1 0 +0 0 1 +LATVEC_SCALE: 2.840052 2.840052 2.840052 + +MESH_SPACING: 0.17 +FD_ORDER: 12 +BC: P P P +EXCHANGE_CORRELATION: RSCAN +ELEC_TEMP_TYPE: fermi-dirac +ELEC_TEMP: 315.775131 +TOL_SCF: 1e-5 +TOL_POISSON: 1e-8 +TOL_PSEUDOCHARGE: 1e-8 +# NSTATES: 10 +KPOINT_GRID: 3 2 2 +# KPOINT_SHIFT: 0 0 0.5 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +CALC_STRESS: 1 diff --git a/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.ion b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.ion new file mode 100644 index 00000000..b0d14482 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.ion @@ -0,0 +1,26 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + + +# Reminder: when changing number of atoms, change the RELAX flags accordingly +# as well. + +ATOM_TYPE: Fe # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../Fe_LDA.psp8 +#ATOMIC_MASS: +COORD_FRAC: # coordinates follows +0.000000 0.000000 0.000000 +0.520000 0.510000 0.490000 +SPIN: +1.0 +1.0 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 new file mode 100644 index 00000000..6cd1458e --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refout @@ -0,0 +1,135 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 17 17 17 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 3 2 2 +KPOINT_SHIFT: 0 0.5 0.5 +SPIN_TYP: 1 +ELEC_TEMP_TYPE: Fermi-Dirac +SMEARING: 0.001000000336 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 24 +CHEB_DEGREE: 39 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +MIXING_PRECOND_MAG: none +TOL_PRECOND: 2.79E-05 +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: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Fe2_spin_rscan_kpt +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +2.840052000000000 0.000000000000000 0.000000000000000 +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 +*************************************************************************** +NP_SPIN_PARAL: 2 +NP_KPOINT_PARAL: 6 +NP_BAND_PARAL: 4 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 2 2 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.167062 (Bohr) +Number of symmetry adapted k-points: 6 +Output printed to : 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 +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 +Estimated total memory usage : 156.53 MB +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 +==================================================================== + 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) +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) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 3.217 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) * +*************************************************************************** + 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 new file mode 100644 index 00000000..e3184f09 --- /dev/null +++ b/tests/Fe2_spin_rscan_kpt/standard/Fe2_spin_rscan_kpt.refstatic @@ -0,0 +1,14 @@ +*************************************************************************** + Atom positions +*************************************************************************** +Fractional coordinates of Fe: + 0.0000000000 0.0000000000 0.0000000000 + 0.5200000000 0.5100000000 0.4900000000 +Total free energy (Ha): -2.282922632964244E+02 +Atomic forces (Ha/Bohr): + 6.0609937457E-01 1.9384872967E-01 -1.9384872976E-01 + -6.0609937457E-01 -1.9384872967E-01 1.9384872976E-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 diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index b9c645e1..0e4417c4 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -281,6 +281,10 @@ SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan']) 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('BaTiO3_rscan') +SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) +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('BaTiO3_r2scan') SYSTEMS["Tags"].append(['bulk', 'orth', 'gamma','scan','fast']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) @@ -289,6 +293,10 @@ SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) 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('Si4_kpt_rscan') +SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) +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('Si4_kpt_r2scan') SYSTEMS["Tags"].append(['bulk', 'nonorth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) @@ -301,6 +309,10 @@ SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) 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('Fe2_spin_rscan_kpt') +SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) +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('Fe2_spin_r2scan_kpt') SYSTEMS["Tags"].append(['bulk', 'spin', 'orth', 'kpt','scan']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) diff --git a/tests/Si4_kpt_rscan/Si-4-2.4_LDA.psp8 b/tests/Si4_kpt_rscan/Si-4-2.4_LDA.psp8 new file mode 100644 index 00000000..0fc27680 --- /dev/null +++ b/tests/Si4_kpt_rscan/Si-4-2.4_LDA.psp8 @@ -0,0 +1,2466 @@ +Si ONCVPSP-4.0.1 r_core= 2.38392 3.58059 + 14.0000 4.0000 200312 zatom,zion,pspd + 8 2 1 4 600 0 pspcod,pspxc,lmax,lloc,mmax,r2well + 5.99000000 0.00000000 0.00000000 rchrg fchrg qchrg + 2 2 0 0 0 nproj + 1 1 extension_switch + 0 5.4584262847077E+00 4.1942725969673E-01 + 1 0.0000000000000E+00 9.1872620622269E-12 -3.2358157819878E-11 + 2 1.0000000000000E-02 2.8528990966996E-02 -1.4400013962112E-02 + 3 2.0000000000000E-02 5.7056443771523E-02 -2.8812839701773E-02 + 4 3.0000000000000E-02 8.5580732742030E-02 -4.3251039563400E-02 + 5 4.0000000000000E-02 1.1410005768376E-01 -5.7726678617008E-02 + 6 5.0000000000000E-02 1.4261235785224E-01 -7.2251079992438E-02 + 7 6.0000000000000E-02 1.7111522740234E-01 -8.6834584956444E-02 + 8 7.0000000000000E-02 1.9960583279402E-01 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2.0321772574803E-03 2.0322237996233E-03 2.1606191868186E-12 + 573 5.7200000000000E+00 2.0035984636607E-03 2.0036443290946E-03 2.0424757137769E-12 + 574 5.7300000000000E+00 1.9754300495961E-03 1.9754752485821E-03 1.9308017794949E-12 + 575 5.7400000000000E+00 1.9476659818112E-03 1.9477105244487E-03 1.8252425679537E-12 + 576 5.7500000000000E+00 1.9203003178173E-03 1.9203442140464E-03 1.7254627479198E-12 + 577 5.7600000000000E+00 1.8933272047056E-03 1.8933704643097E-03 1.6311454150175E-12 + 578 5.7700000000000E+00 1.8667408777625E-03 1.8667835103707E-03 1.5419910718720E-12 + 579 5.7800000000000E+00 1.8405356591063E-03 1.8405776741962E-03 1.4577166631692E-12 + 580 5.7900000000000E+00 1.8147059563460E-03 1.8147473632461E-03 1.3780546732440E-12 + 581 5.8000000000000E+00 1.7892462612619E-03 1.7892870691538E-03 1.3027522857590E-12 + 582 5.8100000000000E+00 1.7641511485051E-03 1.7641913664262E-03 1.2315705582679E-12 + 583 5.8200000000000E+00 1.7394152743191E-03 1.7394549111649E-03 1.1642836600545E-12 + 584 5.8300000000000E+00 1.7150333752816E-03 1.7150724398077E-03 1.1006781635917E-12 + 585 5.8400000000000E+00 1.6910002670650E-03 1.6910387678898E-03 1.0405523549671E-12 + 586 5.8500000000000E+00 1.6673108432175E-03 1.6673487888242E-03 9.8371558648000E-13 + 587 5.8600000000000E+00 1.6439600739624E-03 1.6439974727013E-03 9.2998767035037E-13 + 588 5.8700000000000E+00 1.6209430050182E-03 1.6209798651087E-03 8.7919831289948E-13 + 589 5.8800000000000E+00 1.5982547564346E-03 1.5982910859675E-03 8.3118655921620E-13 + 590 5.8900000000000E+00 1.5758905214490E-03 1.5759263283886E-03 7.8580028039849E-13 + 591 5.9000000000000E+00 1.5538455653602E-03 1.5538808575461E-03 7.4289569768112E-13 + 592 5.9100000000000E+00 1.5321152244201E-03 1.5321500095695E-03 7.0233691801053E-13 + 593 5.9200000000000E+00 1.5106949047419E-03 1.5107291904515E-03 6.6399549854147E-13 + 594 5.9300000000000E+00 1.4895800812270E-03 1.4896138749748E-03 6.2775003824284E-13 + 595 5.9400000000000E+00 1.4687662965076E-03 1.4687996056552E-03 5.9348579860006E-13 + 596 5.9500000000000E+00 1.4482491599068E-03 1.4482819917008E-03 5.6109432881232E-13 + 597 5.9600000000000E+00 1.4280243464136E-03 1.4280567079878E-03 5.3047312111986E-13 + 598 5.9700000000000E+00 1.4080875956762E-03 1.4081194940534E-03 5.0152529006575E-13 + 599 5.9800000000000E+00 1.3884347110093E-03 1.3884661531029E-03 4.7415926130778E-13 + 600 5.9900000000000E+00 1.3690615584176E-03 1.3690925510336E-03 4.4828847769701E-13 + +# +#ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +#scalar-relativistic version 4.0.1 06/04/2019 +# +#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. +# +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + Si 14.00 3 2 3 psp8 +# +# n l f + 1 0 2.00 + 2 0 2.00 + 2 1 6.00 + 3 0 2.00 + 3 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 2.37763 0.00000 5 8 5.11281 + 1 3.56450 0.00000 5 8 3.50314 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 1.26354 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 0.56800 + 1 2 1.00881 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact + 0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + +END_PSP diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.inpt b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.inpt new file mode 100644 index 00000000..405608a8 --- /dev/null +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.inpt @@ -0,0 +1,18 @@ +# nprocs: 1 +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +CELL: 7.2973419818 7.2973419818 14.5946839637 +MESH_SPACING: 0.22 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 1 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 12 +TOL_SCF: 5e-6 +CALC_STRESS: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.ion b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.ion new file mode 100644 index 00000000..9c004971 --- /dev/null +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.ion @@ -0,0 +1,9 @@ +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.psp8 +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows +0.010 0.012 0.00505 +0.244 0.247 0.121 +0.010 0.012 0.50505 +0.249 0.246 0.622 \ No newline at end of file diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout new file mode 100644 index 00000000..8a8351f4 --- /dev/null +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refout @@ -0,0 +1,137 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 34 34 67 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0.5 0.5 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 12 +CHEB_DEGREE: 38 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 5.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 5.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 5.00E-09 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +TOL_PRECOND: 4.65E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Si4_kpt_rscan +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +5.159999999968059 5.159999999968059 0.000000000000000 +0.000000000000000 5.159999999968059 5.159999999968059 +10.320000000006829 0.000000000000000 10.320000000006829 +Volume: 5.4955238399E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 2 +NP_BAND_PARAL: 12 +NP_DOMAIN_PARAL: 1 2 2 +NP_DOMAIN_PHI_PARAL: 4 4 6 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +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 +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 +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 +Estimated total memory usage : 221.02 MB +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 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.9885551795E+00 (Ha/atom) +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) +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) +Maximum stress : 1.4234830223E+01 (GPa) +Time for stress calculation : 0.062 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 4.467 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) * +*************************************************************************** + diff --git a/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic new file mode 100644 index 00000000..2bfb7bb9 --- /dev/null +++ b/tests/Si4_kpt_rscan/high_accuracy/Si4_kpt_rscan.refstatic @@ -0,0 +1,10 @@ +Total free energy (Ha): -1.595422071799544E+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 +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 diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.inpt b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.inpt new file mode 100644 index 00000000..0713701f --- /dev/null +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.inpt @@ -0,0 +1,18 @@ +# nprocs: 1 +LATVEC: +0.5 0.5 0.0 +0.0 0.5 0.5 +0.5 0.0 0.5 +CELL: 7.2973419818 7.2973419818 14.5946839637 +MESH_SPACING: 0.30 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 1 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 12 +TOL_SCF: 5e-6 +CALC_STRESS: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.ion b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.ion new file mode 100644 index 00000000..9c004971 --- /dev/null +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.ion @@ -0,0 +1,9 @@ +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.psp8 +ATOMIC_MASS: 28.0855 +COORD_FRAC: # coordinates follows +0.010 0.012 0.00505 +0.244 0.247 0.121 +0.010 0.012 0.50505 +0.249 0.246 0.622 \ No newline at end of file diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout new file mode 100644 index 00000000..20d42416 --- /dev/null +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refout @@ -0,0 +1,137 @@ +*************************************************************************** +* SPARC (version Jul 07, 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 * +*************************************************************************** + 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 +FD_GRID: 25 25 49 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 2 2 1 +KPOINT_SHIFT: 0.5 0.5 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: RSCAN +NSTATES: 12 +CHEB_DEGREE: 31 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 5.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 5.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 5.00E-09 +MIXING_VARIABLE: potential +MIXING_PRECOND: kerker +TOL_PRECOND: 8.63E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0.1 +MIXING_PARAMETER: 0.3 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 0 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Si4_kpt_rscan +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +5.159999999968059 5.159999999968059 0.000000000000000 +0.000000000000000 5.159999999968059 5.159999999968059 +10.320000000006829 0.000000000000000 10.320000000006829 +Volume: 5.4955238399E+02 (Bohr^3) +Density: 2.0442455218E-01 (amu/Bohr^3), 2.2907555827E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 2 +NP_BAND_PARAL: 12 +NP_DOMAIN_PARAL: 1 1 2 +NP_DOMAIN_PHI_PARAL: 4 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +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 +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 +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 +Estimated total memory usage : 87.39 MB +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 +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) +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) +Time for stress calculation : 0.059 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 2.572 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) * +*************************************************************************** + diff --git a/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic new file mode 100644 index 00000000..606f10e0 --- /dev/null +++ b/tests/Si4_kpt_rscan/standard/Si4_kpt_rscan.refstatic @@ -0,0 +1,10 @@ +Total free energy (Ha): -1.595421173993414E+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 +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