From 21f65d61b943fa849b36f5608bf530fbfead330a Mon Sep 17 00:00:00 2001 From: StevenZhangCSFM Date: Tue, 31 Oct 2023 16:40:25 -0400 Subject: [PATCH] add NPT_SCALE_CONSTRAINTS --- ChangeLog | 6 + doc/.LaTeX/Introduction.tex | 1 + doc/.LaTeX/MD.tex | 52 +- doc/Manual.pdf | Bin 817383 -> 869248 bytes src/include/isddft.h | 8 +- src/initialization.c | 92 +- src/md.c | 220 +- src/readfiles.c | 30 +- .../high_accuracy/Al16Si16_NPTNP_restart.inpt | 91 +- .../Al16Si16_NPTNP_restart.refaimd | 1445 ++-- .../Al16Si16_NPTNP_restart.refout | 336 +- .../standard/Al16Si16_NPTNP_restart.inpt | 1 + .../standard/Al16Si16_NPTNP_restart.refaimd | 1435 ++-- .../standard/Al16Si16_NPTNP_restart.refout | 280 +- .../high_accuracy/Al18C2_NPTNP_aeqb_c.inpt | 43 + .../high_accuracy/Al18C2_NPTNP_aeqb_c.ion | 41 + .../high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd | 1070 +++ .../high_accuracy/Al18C2_NPTNP_aeqb_c.refout | 605 ++ .../standard/Al18C2_NPTNP_aeqb_c.inpt | 43 + .../standard/Al18C2_NPTNP_aeqb_c.ion | 41 + .../standard/Al18C2_NPTNP_aeqb_c.refaimd | 1070 +++ .../standard/Al18C2_NPTNP_aeqb_c.refout | 600 ++ .../high_accuracy/Al18C2_NPTNP_onlyc.inpt | 43 + .../high_accuracy/Al18C2_NPTNP_onlyc.ion | 41 + .../high_accuracy/Al18C2_NPTNP_onlyc.refaimd | 1070 +++ .../high_accuracy/Al18C2_NPTNP_onlyc.refout | 571 ++ .../standard/Al18C2_NPTNP_onlyc.inpt | 43 + .../standard/Al18C2_NPTNP_onlyc.ion | 41 + .../standard/Al18C2_NPTNP_onlyc.refaimd | 1070 +++ .../standard/Al18C2_NPTNP_onlyc.refout | 566 ++ .../high_accuracy/Al18Si18_NPTNP.inpt | 1 + .../high_accuracy/Al18Si18_NPTNP.refaimd | 1383 ++-- .../high_accuracy/Al18Si18_NPTNP.refout | 356 +- .../standard/Al18Si18_NPTNP.inpt | 1 + .../standard/Al18Si18_NPTNP.refaimd | 1265 +-- .../standard/Al18Si18_NPTNP.refout | 320 +- tests/SPARC_testing_script.py | 7342 +++++++++-------- 37 files changed, 14698 insertions(+), 6925 deletions(-) create mode 100644 tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt create mode 100644 tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion create mode 100644 tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd create mode 100644 tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout create mode 100644 tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt create mode 100644 tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion create mode 100644 tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd create mode 100644 tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout create mode 100644 tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt create mode 100644 tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion create mode 100644 tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd create mode 100644 tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout create mode 100644 tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt create mode 100644 tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion create mode 100644 tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd create mode 100644 tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout diff --git a/ChangeLog b/ChangeLog index 647d30c5..c37675df 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,12 @@ -Name -changes +-------------- +Oct 31, 2023 +Name: Boqin Zhang +Changes: (md.c) +1. Add NPT_SCALE_CONSTRAINTS + -------------- Oct 28, 2023 Name: Xin Jing diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index 1f5fb008..144d1d12 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -346,6 +346,7 @@ \hyperlink{NPT_NP_QMASS}{\texttt{NPT\_NP\_QMASS}} $\vert$ \hyperlink{NPT_NP_BMASS}{\texttt{NPT\_NP\_BMASS}} $\vert$ \hyperlink{NPT_SCALE_VECS}{\texttt{NPT\_SCALE\_VECS}} $\vert$ + \hyperlink{NPT_SCALE_CONSTRAINTS}{\texttt{NPT\_SCALE\_CONSTRAINTS}} $\vert$ \hyperlink{TARGET_PRESSURE}{\texttt{TARGET\_PRESSURE}} $\vert$ \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} $\vert$ \hyperlink{TWTIME}{\texttt{TWTIME}} diff --git a/doc/.LaTeX/MD.tex b/doc/.LaTeX/MD.tex index 76e052c4..c90c0305 100644 --- a/doc/.LaTeX/MD.tex +++ b/doc/.LaTeX/MD.tex @@ -72,7 +72,7 @@ \end{columns} \begin{block}{Description} -Type of QMD to be performed. Currently, NVE (microcanonical ensemble), NVT\_NH (canonical ensemble with Nose-Hoover thermostat), NVK\_G (isokinetic ensemble with Gaussian thermostat), NPT\_NH (isothermal-isobaric ensemble with Nose-Hoover thermostat) and NPT\_NP (isothermal-isobaric ensemble with Nose-Poincare thermostat) are supported +Type of QMD to be performed. Currently, NVE (microcanonical ensemble), NVT\_NH (canonical ensemble with Nose-Hoover thermostat), NVK\_G (isokinetic ensemble with Gaussian thermostat), NPT\_NH (isothermal-isobaric ensemble with Nose-Hoover thermostat) and NPT\_NP (isothermal-isobaric ensemble with Nose-Poincare thermostat) are supported. \end{block} \end{frame} @@ -517,7 +517,7 @@ \begin{columns} \column{0.4\linewidth} \begin{block}{Type} -Permutation of 1, 2, 3 +Int \end{block} \begin{block}{Default} @@ -535,11 +535,55 @@ \end{columns} \begin{block}{Description} -Specify which lattice vectors can be rescaled in NPT-NH +Specify which lattice vectors can be rescaled in NPT\_NH and NPT\_NP. The cell will only expand or shrink in the specified directions. + +Rescaled vectors can be specified for orthogonal systems if NPT\_NP thermostat is used. \end{block} \begin{block}{Remark} -Only numbers 1, 2 and 3 can be accepted. For example, if `` 2 3" is the input, the cell will only expand or shrink in the directions of lattice vector 2 and lattice vector 3. Only NPT-NH can specify the rescaled vector +Only three numbers 1, 2 and 3 can be accepted. For example, if ``2 3'' is the input, the cell will only expand or shrink in the directions of lattice vector 2 and lattice vector 3. + +If it is set in NPT\_NH, the expansion or shrinkage on designated lattice vector will try to keep the total pressure to oscillate near the target pressure. + +If it is set in NPT\_NP, the expansion or shrinkage on designated lattice vector will only try to keep the normal stress at their direction to oscillate near the target pressure. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_SCALE\_CONSTRAINTS}} \label{NPT_SCALE_CONSTRAINTS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +none +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_SCALE\_CONSTRAINTS}: 12 +\end{block} +\end{columns} + +\begin{block}{Description} +Set the scale constraint for lattice vectors in NPT\_NP. The length ratio between the designated lattice vector keeps constant in NPT\_NP thermostat. For example, if ``12'' is set, then the length ratio between 1st and 2nd lattice vectors will keep constant. +\end{block} + +\begin{block}{Remark} +Applicable to orthogonal system using NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. + +There are 4 types of available constraints. ``12'' or ``21''; ``13'' or ``31''; ``23'' or ``32''; ``123'' or ``132'' or ``213'' or ``231'' or ``312'' or ``321''. \end{block} \end{frame} diff --git a/doc/Manual.pdf b/doc/Manual.pdf index 889f98078369c91765dbb1e5129ff273db6aa23b..7910a68123de3fa5f83774b942d99af902cf19b4 100644 GIT binary patch delta 397405 zcmb@t1yEgCur?YFA-D#2*Wm8%?(Xg$oD&Ex!8tfVg1fs0hu{#L;O+#6caqH9nYs0< zUcLH%C~EJu_Okv~_t(9ey?4)M{ zf&9!7xD(_cV1U0@!^Q?)5_kq_2Mb4HHYP6c@>GZ!RU94Neoe{zr>F{EBQZNCH+XGI zF6Qt5%*pc4Jb&&OrNxMK`8YY5xVX)jnOL~ln9VG>Sy?$b*^JGMO_{h@IoO$5%?0>4 zO)a>MIn9Br?4~9rrX1X?=H_h1#@tLy9LyYS#ultB0{XwiadmSsH@1iK%s9^IjC?DM zKH!1oaf8Oc&8J2hR-_dcO*11?g@Ga5E!cYyucrXjr%WVh@o6fP&uCeyJZ#V5;tibdjHZ}C)NL*!fzag(1i*JyHE)2fo 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isotropic cell expansion + int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; + // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. + int NPTisotropicFlag; // whether it is an isotropic cell expansion; a:b:c keeps similar during NPT. + // For NPT_NH, if all 3 lattive vectors are scalable, it will be an isotropic expansion; + // For NPT_NP, if all 3 lattive vectors are scalable, AND NPTconstraintFlag is 4, it will be an isotropic expansion. double prtarget; // Target pressure of barostatic system, used in both NPT_NH and NPT_NP double scale; // length ratio of the size of cell in NPT, used in both NPT_NH and NPT_NP double volumeCell; // volume of the cell, used in both NPT_NH and NPT_NP @@ -1167,6 +1171,8 @@ typedef struct _SPARC_INPUT_OBJ{ int NPT_NHnnos; // number of thermostat variables in NPT_NH int NPTscaleVecs[3]; // which lattice vector can be rescaled? + int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; + // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. double NPT_NHqmass[L_QMASS];// qmass used in NPT_NH double NPT_NHbmass; // Bmass used in NPT_NH double prtarget; // Target pressure of barostatic system, UNIT on input file is GPa diff --git a/src/initialization.c b/src/initialization.c index 722fada4..f07a9140 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -44,7 +44,7 @@ #define min(x,y) ((x)<(y)?(x):(y)) #define max(x,y) ((x)>(y)?(x):(y)) -#define N_MEMBR 174 +#define N_MEMBR 175 /** @@ -691,6 +691,7 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->NPTscaleVecs[0] = 1; pSPARC_Input->NPTscaleVecs[1] = 1; pSPARC_Input->NPTscaleVecs[2] = 1; // default lattice vectors to be rescaled in NPT + pSPARC_Input->NPTconstraintFlag = 0; // confinement on side length of cell. none: no length confinement (default) pSPARC_Input->NPT_NHnnos = 0; // default amount of thermo variable for NPT_NH. If MDMeth is this but nnos is 0, program will stop for (int subscript_NPTNH_qmass = 0; subscript_NPTNH_qmass < L_QMASS; subscript_NPTNH_qmass++){ pSPARC_Input->NPT_NHqmass[subscript_NPTNH_qmass] = 0.0; @@ -1211,6 +1212,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->NPTscaleVecs[0] = pSPARC_Input->NPTscaleVecs[0]; pSPARC->NPTscaleVecs[1] = pSPARC_Input->NPTscaleVecs[1]; pSPARC->NPTscaleVecs[2] = pSPARC_Input->NPTscaleVecs[2]; + pSPARC->NPTconstraintFlag = pSPARC_Input->NPTconstraintFlag; pSPARC->NPT_NHnnos = pSPARC_Input->NPT_NHnnos; pSPARC->ion_elec_eqT = pSPARC_Input->ion_elec_eqT; pSPARC->ion_vel_dstr = pSPARC_Input->ion_vel_dstr; @@ -1354,16 +1356,6 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // find exchange correltaion decomposition xc_decomposition(pSPARC); - // check MDMeth availability - if ((strcmpi(pSPARC->MDMeth,"NVT_NH") && strcmpi(pSPARC->MDMeth,"NVE") - && strcmpi(pSPARC->MDMeth,"NVK_G") && strcmpi(pSPARC->MDMeth,"NPT_NH") && strcmpi(pSPARC->MDMeth,"NPT_NP")) != 0) { - if (!rank){ - printf("\nCannot recognize MDMeth = \"%s\"\n",pSPARC->MDMeth); - printf("MDMeth (MD Method) must be one of the following:\n\tNVT_NH\t NVE\t NVK_G\t NPT_NH\t NPT_NP\n"); - } - exit(EXIT_FAILURE); - } - /* process the data read from input files */ Ntypes = pSPARC->Ntypes; @@ -2570,6 +2562,65 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->PrintPsiFlag[3] = 0; pSPARC->PrintPsiFlag[4] = pSPARC->Nkpts-1; // k-point start/end index pSPARC->PrintPsiFlag[5] = 0; pSPARC->PrintPsiFlag[6] = pSPARC->Nstates-1; // band start/end index } + + // check MDMeth availability + if ((strcmpi(pSPARC->MDMeth,"NVT_NH") && strcmpi(pSPARC->MDMeth,"NVE") + && strcmpi(pSPARC->MDMeth,"NVK_G") && strcmpi(pSPARC->MDMeth,"NPT_NH") && strcmpi(pSPARC->MDMeth,"NPT_NP")) != 0) { + if (!rank){ + printf("\nCannot recognize MDMeth = \"%s\"\n",pSPARC->MDMeth); + printf("MDMeth (MD Method) must be one of the following:\n\tNVT_NH\t NVE\t NVK_G\t NPT_NH\t NPT_NP\n"); + } + exit(EXIT_FAILURE); + } + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { + if (pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20) { // check conflict for non-orthogonal cell systems + if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { + if (!rank) { + printf("\nCurrently NPT_NP only support isotropic expansion for non-orthogonal cells. Please set NPT_SCALE_VECS: 1 2 3 \n"); + printf("then set NPT_SCALE_CONSTRAINTS: 123 \n"); + } + exit(EXIT_FAILURE); + } + if (pSPARC->NPTconstraintFlag != 4) { + if (!rank) { + printf("\nCurrently NPT_NP only support isotropic expansion for non-orthogonal cells. Please add or change NPT_SCALE_CONSTRAINTS: 123"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPTconstraintFlag == 1) { // check conflict between NPT_SCALE_CONFINEMENTS and NPT_SCALE_VECS + if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1])) { // a or b cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 12 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPTconstraintFlag == 2) { + if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[2])) { // a or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 13 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPTconstraintFlag == 3) { + if (! (pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { // b or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 23 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPTconstraintFlag == 4) { + if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { // a or b or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 123 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + } } @@ -3338,7 +3389,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version Oct 28, 2023) *\n"); + fprintf(output_fp,"* SPARC (version Oct 31, 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); @@ -3482,6 +3533,17 @@ void write_output_init(SPARC_OBJ *pSPARC) { } if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { //fprintf(output_fp,"AMOUNT_THERMO_VARIABLE: %d\n",pSPARC->NPT_NHnnos); + fprintf(output_fp,"NPT_SCALE_VECS:"); + if (pSPARC->NPTscaleVecs[0] == 1) fprintf(output_fp," 1"); + if (pSPARC->NPTscaleVecs[1] == 1) fprintf(output_fp," 2"); + if (pSPARC->NPTscaleVecs[2] == 1) fprintf(output_fp," 3"); + fprintf(output_fp,"\n"); + fprintf(output_fp,"NPT_SCALE_CONSTRAINTS:"); + if (pSPARC->NPTconstraintFlag == 0) fprintf(output_fp," none\n"); + else if (pSPARC->NPTconstraintFlag == 1) fprintf(output_fp," 12\n"); + else if (pSPARC->NPTconstraintFlag == 2) fprintf(output_fp," 13\n"); + else if (pSPARC->NPTconstraintFlag == 3) fprintf(output_fp," 23\n"); + else if (pSPARC->NPTconstraintFlag == 4) fprintf(output_fp," 123\n"); fprintf(output_fp,"NPT_NP_QMASS: %.15g\n",pSPARC->NPT_NP_qmass); fprintf(output_fp,"NPT_NP_BMASS: %.15g\n",pSPARC->NPT_NP_bmass); fprintf(output_fp,"TARGET_PRESSURE: %.15g GPa\n",pSPARC->prtarget); @@ -3849,7 +3911,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, - MPI_INT, MPI_INT, MPI_INT, + MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, @@ -3885,7 +3947,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1, 1, 1, 1, 1, 1, /* int */ + 1, 1, 1, 1, 1, + 1, 1, 1, 1,/* int */ 9, 3, L_QMASS, L_kpoint, L_kpoint, L_kpoint, /* double array */ 1, 1, 1, 1, 1, @@ -3990,6 +4053,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.Poisson_solver, addr + i++); MPI_Get_address(&sparc_input_tmp.d3Flag, addr + i++); MPI_Get_address(&sparc_input_tmp.NPT_NHnnos, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPTconstraintFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.MAXIT_FOCK, addr + i++); MPI_Get_address(&sparc_input_tmp.EXXMeth_Flag, addr + i++); MPI_Get_address(&sparc_input_tmp.ACEFlag, addr + i++); diff --git a/src/md.c b/src/md.c index 3127d6d4..3871709d 100644 --- a/src/md.c +++ b/src/md.c @@ -327,12 +327,6 @@ void Initialize_MD(SPARC_OBJ *pSPARC) { exit(EXIT_FAILURE); } } - if ((pSPARC->NPTscaleVecs[0] == 0) || (pSPARC->NPTscaleVecs[1] == 0) || (pSPARC->NPTscaleVecs[2] == 0)) { - if (!rank) { - printf("NPT-NP does not support specifying the rescaled lattice vectors!\n"); - exit(EXIT_FAILURE); - } - } pSPARC->S_NPT_NP = 1.0; pSPARC->Sv_NPT_NP = 0.0; @@ -340,9 +334,18 @@ void Initialize_MD(SPARC_OBJ *pSPARC) { pSPARC->thermos_Ti = pSPARC->ion_T; pSPARC->thermos_T = pSPARC->thermos_Ti; - pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_x*pSPARC->range_x_velo/pSPARC->G_NPT_NP[0]; - pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_y*pSPARC->range_y_velo/pSPARC->G_NPT_NP[1]; - pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_z*pSPARC->range_z_velo/pSPARC->G_NPT_NP[2]; + if (pSPARC->NPTscaleVecs[0] == 1) + pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_x*pSPARC->range_x_velo/pSPARC->G_NPT_NP[0]; + else + pSPARC->Pm_NPT_NP[0] = 0.0; + if (pSPARC->NPTscaleVecs[1] == 1) + pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_y*pSPARC->range_y_velo/pSPARC->G_NPT_NP[1]; + else + pSPARC->Pm_NPT_NP[1] = 0.0; + if (pSPARC->NPTscaleVecs[2] == 1) + pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_z*pSPARC->range_z_velo/pSPARC->G_NPT_NP[2]; + else + pSPARC->Pm_NPT_NP[2] = 0.0; } else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { // restart int rank; @@ -834,7 +837,6 @@ void Calc_vel2_G(SPARC_OBJ *pSPARC) { } } - /* @ brief function to perform NPT MD simulation with Nose hoover chain. wherein number of particles, pressure and temperature are kept constant (equivalent to ionmov = 13, optcell = 1 in ABINIT) @@ -1112,10 +1114,10 @@ void reinitialize_mesh_NPT(SPARC_OBJ *pSPARC) double t1, t2; #endif - int p; -#ifdef DEBUG + int p, i; // scaling factor double scal = pSPARC->scale; // the ratio between length +#ifdef DEBUG if(rank == 0){ printf("scal: %12.6f\n", scal); } @@ -1133,7 +1135,7 @@ void reinitialize_mesh_NPT(SPARC_OBJ *pSPARC) // printf("Volume: %12.6f\n", vol); printf("CELL : %12.6f\t%12.6f\t%12.6f\n",pSPARC->range_x,pSPARC->range_y,pSPARC->range_z); printf("COORD : \n"); - for (int i = 0; i < 3 * pSPARC->n_atom; i++) { + for (i = 0; i < 3 * pSPARC->n_atom; i++) { printf("%12.6f\t",pSPARC->atom_pos[i]); if (i%3==2 && i>0) printf("\n"); } @@ -1318,8 +1320,8 @@ The Journal of Chemical Physics 115, no. 22 (2001): 10282-10290. void NPT_NP (SPARC_OBJ *pSPARC) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - MPI_Bcast(&pSPARC->pres, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); - MPI_Bcast(&pSPARC->pres_i, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&pSPARC->stress, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&pSPARC->stress_i, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); // calculate Hamiltonian of the NPT_NP system. initialize_Hamiltonian(pSPARC); // updating momentums of thermostat and barostat variables and particles in the first half step in NPT_NP. @@ -1351,9 +1353,18 @@ void initialize_Hamiltonian(SPARC_OBJ *pSPARC){ MPI_Comm_rank(MPI_COMM_WORLD, &rank); double ktemp; - pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_x*pSPARC->range_x_velo / pow(pSPARC->G_NPT_NP[0], 2.0); - pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_y*pSPARC->range_y_velo / pow(pSPARC->G_NPT_NP[1], 2.0); - pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_z*pSPARC->range_z_velo / pow(pSPARC->G_NPT_NP[2], 2.0); + if (pSPARC->NPTscaleVecs[0] == 1) + pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_x*pSPARC->range_x_velo / pow(pSPARC->G_NPT_NP[0], 2.0); + else + pSPARC->Pm_NPT_NP[0] = 0; + if (pSPARC->NPTscaleVecs[1] == 1) + pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_y*pSPARC->range_y_velo / pow(pSPARC->G_NPT_NP[1], 2.0); + else + pSPARC->Pm_NPT_NP[1] = 0; + if (pSPARC->NPTscaleVecs[2] == 1) + pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_z*pSPARC->range_z_velo / pow(pSPARC->G_NPT_NP[2], 2.0); + else + pSPARC->Pm_NPT_NP[2] = 0; pSPARC->KE = 0.0; int ityp, atm; @@ -1422,19 +1433,45 @@ void updateMomentum_FirstHalf(SPARC_OBJ *pSPARC) { printf("Sv_NPT_NP in the 1st half step is %12.9f\n", pSPARC->Sv_NPT_NP); } #endif + + double diagElecStress[3], innerControlStress[3]; + diagElecStress[0] = pSPARC->stress[0] - pSPARC->stress_i[0]; + diagElecStress[1] = pSPARC->stress[3] - pSPARC->stress_i[3]; + diagElecStress[2] = pSPARC->stress[5] - pSPARC->stress_i[5]; + // innerControlStress is used for adding confinements on the scale of lattice vectors, such as |a|=|b|. + innerControlStress[0] = diagElecStress[0]; + innerControlStress[1] = diagElecStress[1]; + innerControlStress[2] = diagElecStress[2]; + if (pSPARC->NPTconstraintFlag == 1) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[1]) / 2; + innerControlStress[1] = innerControlStress[0]; + } else if (pSPARC->NPTconstraintFlag == 2) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[2]) / 2; + innerControlStress[2] = innerControlStress[0]; + } else if (pSPARC->NPTconstraintFlag == 3) { + innerControlStress[1] = (diagElecStress[1] + diagElecStress[2]) / 2; + innerControlStress[2] = innerControlStress[1]; + } else if (pSPARC->NPTconstraintFlag == 4) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[1] + diagElecStress[2]) / 3; + innerControlStress[1] = innerControlStress[0]; + innerControlStress[2] = innerControlStress[0]; + } // update momentum of barostat variables in a half step for (int i = 0; i < 3; i++){ - Ga1[i] = -(pSPARC->pres - pSPARC->pres_i) * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; - B[i] = 1.0 / (pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) * pow(pSPARC->Pm_NPT_NP[i],2.0) * pSPARC->G_NPT_NP[i]; - Ga3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - pSPARC->Kbaro) / pSPARC->G_NPT_NP[i]; - PmA[i] = Ga1[i] + B[i] + Ga3[i]; - pSPARC->Pm_NPT_NP[i] -= pSPARC->MD_dt * pSPARC->S_NPT_NP / 2.0 * PmA[i]; - #ifdef DEBUG - if (rank == 0){ - printf("PmA[%d] is %12.9f\n", i, PmA[i]); - printf("pSPARC->Pm_NPT_NP[%d] in 1st half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); + if (pSPARC->NPTscaleVecs[i] == 1) { + Ga1[i] = innerControlStress[i] * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; + B[i] = 1.0 / (pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) * pow(pSPARC->Pm_NPT_NP[i],2.0) * pSPARC->G_NPT_NP[i]; + Ga3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - pSPARC->Kbaro) / pSPARC->G_NPT_NP[i]; + PmA[i] = Ga1[i] + B[i] + Ga3[i]; + pSPARC->Pm_NPT_NP[i] -= pSPARC->MD_dt * pSPARC->S_NPT_NP / 2.0 * PmA[i]; + #ifdef DEBUG + if (rank == 0){ + // printf("pSPARC->pres is %12.9f, pSPARC->pres_i is %12.9f, pSPARC->volumeCell is %12.9f, pSPARC->G_NPT_NP[%d] is %12.9f\n", pSPARC->pres, pSPARC->pres_i, pSPARC->volumeCell, i, pSPARC->G_NPT_NP[i]); + printf("PmA[%d] is %12.9f\n", i, PmA[i]); + printf("pSPARC->Pm_NPT_NP[%d] in 1st half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); + } + #endif } - #endif } // update momentum/mass of particles (reminder: not velocity!) in a step int ityp, atm; @@ -1470,26 +1507,56 @@ void updateMomentum_SecondHalf(SPARC_OBJ *pSPARC) { int timeIter = 0; double G1[3], Gatmp1[3], Gatmp2[3], Gatmp3[3], PmAtmp[3]; double KbaroTmp = 0; + + double diagElecStress[3], innerControlStress[3]; + diagElecStress[0] = pSPARC->stress[0] - pSPARC->stress_i[0]; + diagElecStress[1] = pSPARC->stress[3] - pSPARC->stress_i[3]; + diagElecStress[2] = pSPARC->stress[5] - pSPARC->stress_i[5]; + // innerControlStress is used for adding confinements on the scale of lattice vectors, such as |a|=|b|. + innerControlStress[0] = diagElecStress[0]; + innerControlStress[1] = diagElecStress[1]; + innerControlStress[2] = diagElecStress[2]; + if (pSPARC->NPTconstraintFlag == 1) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[1]) / 2; + innerControlStress[1] = innerControlStress[0]; + } else if (pSPARC->NPTconstraintFlag == 2) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[2]) / 2; + innerControlStress[2] = innerControlStress[0]; + } else if (pSPARC->NPTconstraintFlag == 3) { + innerControlStress[1] = (diagElecStress[1] + diagElecStress[2]) / 2; + innerControlStress[2] = innerControlStress[1]; + } else if (pSPARC->NPTconstraintFlag == 4) { + innerControlStress[0] = (diagElecStress[0] + diagElecStress[1] + diagElecStress[2]) / 3; + innerControlStress[1] = innerControlStress[0]; + innerControlStress[2] = innerControlStress[0]; + } + while (judge == 0) { timeIter++; KbaroTmp = 0; for (i = 0; i < 3; i++) { - G1[i] = 1 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; - KbaroTmp += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2 * pow(G1[i],2.0); + if (pSPARC->NPTscaleVecs[i] == 1) { + G1[i] = 1 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; + KbaroTmp += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2 * pow(G1[i],2.0); + } } for (i = 0; i < 3; i++) { - Gatmp1[i] = -(pSPARC->pres - pSPARC->pres_i) * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; - Gatmp2[i] = G1[i] * PmTmp[i]; - Gatmp3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - KbaroTmp) / pSPARC->G_NPT_NP[i]; - PmAtmp[i] = Gatmp1[i] + Gatmp2[i] + Gatmp3[i]; - PmNew[i] = pSPARC->Pm_NPT_NP[i] - pSPARC->MD_dt / 2.0 * pSPARC->S_NPT_NP * PmAtmp[i]; + if (pSPARC->NPTscaleVecs[i] == 1) { + Gatmp1[i] = innerControlStress[i] * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; + Gatmp2[i] = G1[i] * PmTmp[i]; + Gatmp3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - KbaroTmp) / pSPARC->G_NPT_NP[i]; + PmAtmp[i] = Gatmp1[i] + Gatmp2[i] + Gatmp3[i]; + PmNew[i] = pSPARC->Pm_NPT_NP[i] - pSPARC->MD_dt / 2.0 * pSPARC->S_NPT_NP * PmAtmp[i]; + } } + judge = 1; for (i = 0; i < 3; i++) { - judge = 1; - if (fabs(PmNew[i] - PmTmp[i]) > 1e-7){ - judge = 0; + if (pSPARC->NPTscaleVecs[i] == 1) { + if (fabs(PmNew[i] - PmTmp[i]) > 1e-7){ + judge = 0; + } + PmTmp[i] = PmNew[i]; } - PmTmp[i] = PmNew[i]; } if (timeIter > pSPARC->maxTimeIter){ judge = 1; @@ -1498,11 +1565,13 @@ void updateMomentum_SecondHalf(SPARC_OBJ *pSPARC) { } } for (i = 0; i < 3; i++) { - pSPARC->Pm_NPT_NP[i] = PmTmp[i]; - #ifdef DEBUG - if (rank == 0) - printf("pSPARC->Pm_NPT_NP[%d] in 2nd half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); - #endif + if (pSPARC->NPTscaleVecs[i] == 1) { + pSPARC->Pm_NPT_NP[i] = PmTmp[i]; + #ifdef DEBUG + if (rank == 0) + printf("pSPARC->Pm_NPT_NP[%d] in 2nd half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); + #endif + } } // update thermostat velocity in the second half time step @@ -1518,8 +1587,10 @@ void updateMomentum_SecondHalf(SPARC_OBJ *pSPARC) { pSPARC->KE /= pow(pSPARC->S_NPT_NP, 2.0); // from momentum/mass to true velocity pSPARC->Kbaro = 0.0; for (i = 0; i < 3; i++) { - G1[i] = 1.0 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; - pSPARC->Kbaro += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2.0 * pow(G1[i],2.0); + if (pSPARC->NPTscaleVecs[i] == 1) { + G1[i] = 1.0 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; + pSPARC->Kbaro += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2.0 * pow(G1[i],2.0); + } } double factor; double ktemp = pSPARC->kB * pSPARC->thermos_T; @@ -1573,22 +1644,28 @@ void updatePosition(SPARC_OBJ *pSPARC) { double Gtmp[3], Gnew[3], Gpig[3], GpigOld[3]; int i; for (i = 0; i < 3; i++) { - Gtmp[i] = pSPARC->G_NPT_NP[i]; - GpigOld[i] = pow(pSPARC->G_NPT_NP[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + if (pSPARC->NPTscaleVecs[i] == 1) { + Gtmp[i] = pSPARC->G_NPT_NP[i]; + GpigOld[i] = pow(pSPARC->G_NPT_NP[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + } } judge = 0; timeIter = 0; while (judge == 0){ timeIter++; for (i = 0; i < 3; i++) { - Gpig[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; - Gnew[i] = pSPARC->G_NPT_NP[i] + pSPARC->MD_dt / 2.0 * (pSPARC->S_NPT_NP/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*GpigOld[i] + Stemp/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*Gpig[i]); + if (pSPARC->NPTscaleVecs[i] == 1) { + Gpig[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + Gnew[i] = pSPARC->G_NPT_NP[i] + pSPARC->MD_dt / 2.0 * (pSPARC->S_NPT_NP/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*GpigOld[i] + Stemp/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*Gpig[i]); + } } judge = 1; for (i = 0; i < 3; i++) { - if (fabs(Gnew[i] - Gtmp[i]) > 1e-7) { - judge = 0; + if (pSPARC->NPTscaleVecs[i] == 1) { + if (fabs(Gnew[i] - Gtmp[i]) > 1e-7) { + judge = 0; + } + Gtmp[i] = Gnew[i]; } - Gtmp[i] = Gnew[i]; } if (timeIter > pSPARC->maxTimeIter) { judge = 1; @@ -1598,8 +1675,10 @@ void updatePosition(SPARC_OBJ *pSPARC) { } double G3[3]; for (i = 0; i < 3; i++) { - pSPARC->G_NPT_NP[i] = Gtmp[i]; - G3[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + if (pSPARC->NPTscaleVecs[i] == 1) { + pSPARC->G_NPT_NP[i] = Gtmp[i]; + G3[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + } } #ifdef DEBUG if (rank == 0) { @@ -1609,25 +1688,32 @@ void updatePosition(SPARC_OBJ *pSPARC) { } #endif // update side lengths of cells and velocities of them - pSPARC->scale = sqrt(pSPARC->G_NPT_NP[0]) / pSPARC->range_x; // isotropic expansion - #ifdef DEBUG - if (rank == 0) - printf("pSPARC->scale is %12.9f.\n", pSPARC->scale); - #endif + double scalex = sqrt(pSPARC->G_NPT_NP[0]) / pSPARC->range_x; pSPARC->range_x = sqrt(pSPARC->G_NPT_NP[0]); + double scaley = sqrt(pSPARC->G_NPT_NP[1]) / pSPARC->range_y; pSPARC->range_y = sqrt(pSPARC->G_NPT_NP[1]); + double scalez = sqrt(pSPARC->G_NPT_NP[2]) / pSPARC->range_z; pSPARC->range_z = sqrt(pSPARC->G_NPT_NP[2]); pSPARC->volumeCell = pSPARC->Jacbdet*pSPARC->range_x*pSPARC->range_y*pSPARC->range_z; - pSPARC->range_x_velo = G3[0] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_x; - pSPARC->range_y_velo = G3[1] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_y; - pSPARC->range_z_velo = G3[2] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_z; + if (pSPARC->NPTscaleVecs[0] == 1) + pSPARC->range_x_velo = G3[0] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_x; + else + pSPARC->range_x_velo = 0.0; + if (pSPARC->NPTscaleVecs[1] == 1) + pSPARC->range_y_velo = G3[1] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_y; + else + pSPARC->range_y_velo = 0.0; + if (pSPARC->NPTscaleVecs[2] == 1) + pSPARC->range_z_velo = G3[2] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_z; + else + pSPARC->range_z_velo = 0.0; // update positions of particles, and restore the values of particle velocities int count = 0; int atm; for(atm = 0; atm < pSPARC->n_atom; atm++){ - pSPARC->atom_pos[count * 3] = (pSPARC->atom_pos[count * 3]) * pSPARC->scale + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3]/Stemp); // - pSPARC->atom_pos[count * 3 + 1] = (pSPARC->atom_pos[count * 3 + 1]) * pSPARC->scale + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 1]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 1]/Stemp); // - pSPARC->atom_pos[count * 3 + 2] = (pSPARC->atom_pos[count * 3 + 2]) * pSPARC->scale + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 2]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 2]/Stemp); // + pSPARC->atom_pos[count * 3] = (pSPARC->atom_pos[count * 3]) * scalex + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3]/Stemp); // + pSPARC->atom_pos[count * 3 + 1] = (pSPARC->atom_pos[count * 3 + 1]) * scaley + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 1]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 1]/Stemp); // + pSPARC->atom_pos[count * 3 + 2] = (pSPARC->atom_pos[count * 3 + 2]) * scalez + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 2]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 2]/Stemp); // pSPARC->ion_vel[count * 3] /= Stemp; pSPARC->ion_vel[count * 3 + 1] /= Stemp; pSPARC->ion_vel[count * 3 + 2] /= Stemp; @@ -1654,7 +1740,6 @@ void Cart2nonCart(double *gradT, double *carCoord, double *nonCarCoord) { nonCarCoord[2] = gradT[6] * carCoord[0] + gradT[7] * carCoord[1] + gradT[8] * carCoord[2]; } - /* @ brief: function to wrap around atom positions that lie outside main domain in case of PBC and check if the atoms are too close to the boundary in case of bounded domain */ @@ -1803,6 +1888,7 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma ken_ig = 3.0/2.0 * pSPARC->n_atom * pSPARC->kB * pSPARC->ion_T; // Print Temperature and energy + fprintf(output_md,":TWIST: %.15g\n", pSPARC->twist); fprintf(output_md,":TEL: %.15g\n", pSPARC->elec_T); fprintf(output_md,":TIO: %.15g\n", pSPARC->ion_T); fprintf(output_md,":TEN: %18.10E\n", pSPARC->TE); diff --git a/src/readfiles.c b/src/readfiles.c index ba6ea92e..0db9166b 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -662,16 +662,40 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { int dir[3] = {0, 0, 0}; pSPARC_Input->NPTscaleVecs[0] = 0; pSPARC_Input->NPTscaleVecs[1] = 0; pSPARC_Input->NPTscaleVecs[2] = 0; int scanfResult; - scanfResult = fscanf(input_fp,"%d %d %d",&dir[0], &dir[1], &dir[2]); + scanfResult = fscanf(input_fp,"%d %d %d\n",&dir[0], &dir[1], &dir[2]); if (scanfResult == -1) { - scanfResult = fscanf(input_fp,"%d %d",&dir[0], &dir[1]); + scanfResult = fscanf(input_fp,"%d %d\n",&dir[0], &dir[1]); } if (scanfResult == -1) { - scanfResult = fscanf(input_fp,"%d",&dir[0]); + scanfResult = fscanf(input_fp,"%d\n",&dir[0]); + } + if (scanfResult == -1) { + printf("To correctly input NPT_SCALE_VECS, please do not add space or other characters between number and newline.\n"); + printf("input as NPT_SCALE_VECS: 1 2 3\n"); + exit(EXIT_FAILURE); } for (int i = 0; i < 3; i++) { if (dir[i] > 0) pSPARC_Input->NPTscaleVecs[dir[i] - 1] = 1; } + // fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPT_SCALE_CONSTRAINTS:") == 0) { + fscanf(input_fp,"%s",temp); + if (strcmpi(temp,"none") == 0) { + pSPARC_Input->NPTconstraintFlag = 0; + } else if ((strcmpi(temp, "12") == 0) || (strcmpi(temp, "21") == 0)) { + pSPARC_Input->NPTconstraintFlag = 1; + } else if ((strcmpi(temp, "13") == 0) || (strcmpi(temp, "31") == 0)) { + pSPARC_Input->NPTconstraintFlag = 2; + } else if ((strcmpi(temp, "23") == 0) || (strcmpi(temp, "32") == 0)) { + pSPARC_Input->NPTconstraintFlag = 3; + } else if ((strcmpi(temp, "123") == 0) || (strcmpi(temp, "132") == 0) || (strcmpi(temp, "213") == 0) || + (strcmpi(temp, "231") == 0) || (strcmpi(temp, "312") == 0) || (strcmpi(temp, "321") == 0)) { + pSPARC_Input->NPTconstraintFlag = 4; + } + else { + printf("Cannot recognize NPT_SCALE_CONSTRAINTS: %s\n", temp); + exit(EXIT_FAILURE); + } fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"NPT_NH_QMASS:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->NPT_NHnnos); diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt index c8896089..3e2e39a6 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt @@ -1,45 +1,46 @@ -# nprocs: 24 -LATVEC_SCALE: 15 15 15 -LATVEC: -1.0 0.0 0.0 -0.0 1.0 0.0 -0.0 0.0 1.0 -MESH_SPACING: 0.30 -BC: P P P -KPOINT_GRID: 1 1 1 -# SPIN_TYP: 1 -EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 5e-7 -# TOL_POISSON: 1e-7 -# TOL_PSEUDOCHARGE: 1e-5 -MIXING_PARAMETER: 1.0 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -PRECOND_KERKER_THRESH: 0 - -# MD -MD_FLAG: 1 # 1 = MD, 0 = no MD (default) -ION_TEMP: 1120 # kelvin -# ION_TEMP_END: 1120 -MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) -#QMASS: 1600 # mass for NH thermostat -MD_TIMESTEP: 0.6 # fs -MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first -#TWTIME: 1400 -RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new -#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0 GPa -NPT_NP_QMASS: 500.0 -NPT_NP_BMASS: 0.1 - -# NSTATES: 64 - -# outputs -# CALC_PRES: 1 -CALC_STRESS: 1 # whether this selection changes the result of NPT? -PRINT_ATOMS: 1 -# PRINT_VELS: 1 -PRINT_FORCES: 1 -PRINT_MDOUT: 1 # print MD output to .aimd file - -NSTATES: 76 +# nprocs: 24 +LATVEC_SCALE: 15 15 15 +LATVEC: +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.30 +BC: P P P +KPOINT_GRID: 1 1 1 +# SPIN_TYP: 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 5e-7 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 1120 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 0.6 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +TARGET_PRESSURE: 0 GPa +NPT_NP_QMASS: 500.0 +NPT_NP_BMASS: 0.1 +NPT_SCALE_CONSTRAINTS: 123 + +# NSTATES: 64 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file + +NSTATES: 76 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd index 104b7fcc..dfed2cb9 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd @@ -22,22 +22,24 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 31 -:MDTM: 1.47 +:MDTM: 1.50 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.82502374911 +:TIO: 1122.82502374853 :TEN: -3.2409821870E+00 :KEN: 5.1669859377E-03 :KENIG: 5.3336629034E-03 :FEN: -3.2461491729E+00 :UEN: -3.2453877801E+00 :TSEN: -7.6139275865E-04 -:NPT_NP_HAMIL: -2.7893573389E-05 +:NPT_NP_HAMIL: -2.7893573416E-05 :R: 3.5936467593E-01 4.0594591719E-01 2.3642953591E-01 3.8962368288E+00 1.5309956685E+01 4.1026622884E+00 @@ -62,7 +64,7 @@ 3.3982559823E-01 1.1409533785E+01 3.9161691270E+00 3.6033988666E+00 1.1554270814E+01 4.9649274264E-01 7.8397115906E+00 1.1690658659E+01 3.8394665080E+00 - 1.1011560501E+01 1.1494743725E+01 7.9975942983E-02 + 1.1011560501E+01 1.1494743725E+01 7.9975942982E-02 1.4787982722E-01 3.6983548898E+00 1.1215758167E+01 3.8108766073E+00 3.6873897226E+00 7.9737160017E+00 7.9291313374E+00 3.7626888813E+00 1.1526462327E+01 @@ -72,98 +74,112 @@ 7.8567887966E+00 1.1743314907E+01 1.1702311705E+01 1.1619743913E+01 1.1522755950E+01 7.8317991285E+00 :V: - -9.1904629056E-05 4.9514354787E-04 3.0086202637E-04 - 1.5037285528E-04 -3.4915479047E-05 3.1072181814E-04 - 3.1843751864E-04 -2.2618449696E-04 -3.0925991621E-04 - -1.4640647169E-04 -4.3087874322E-05 -2.2540287130E-04 - 1.9314717378E-04 2.6788480945E-04 -3.3310441673E-05 - -1.6235750138E-04 3.0918102363E-04 -3.4616724961E-05 + -9.1904629058E-05 4.9514354787E-04 3.0086202637E-04 + 1.5037285527E-04 -3.4915479045E-05 3.1072181814E-04 + 3.1843751863E-04 -2.2618449696E-04 -3.0925991621E-04 + -1.4640647169E-04 -4.3087874319E-05 -2.2540287130E-04 + 1.9314717377E-04 2.6788480944E-04 -3.3310441673E-05 + -1.6235750138E-04 3.0918102362E-04 -3.4616724959E-05 -4.6443220288E-04 -3.2832305286E-04 2.1125277579E-04 - 1.3940664123E-05 1.3561872161E-04 2.4694826814E-04 - 4.9684711560E-05 -2.6892361440E-04 2.9825882309E-05 - -1.7563198698E-04 3.0678209229E-05 -2.9264352711E-04 - 3.4311308449E-05 6.3225649422E-05 -2.3417500880E-04 + 1.3940664121E-05 1.3561872161E-04 2.4694826814E-04 + 4.9684711561E-05 -2.6892361440E-04 2.9825882308E-05 + -1.7563198698E-04 3.0678209228E-05 -2.9264352711E-04 + 3.4311308449E-05 6.3225649423E-05 -2.3417500880E-04 1.2950214945E-04 -2.5748599518E-04 3.0960346119E-04 - 3.7556868504E-04 4.0293453514E-05 2.7066644492E-04 - 4.7254021716E-04 2.3358683802E-04 -4.1489144345E-05 + 3.7556868504E-04 4.0293453513E-05 2.7066644492E-04 + 4.7254021715E-04 2.3358683802E-04 -4.1489144347E-05 -4.2439820806E-04 3.9531007735E-04 -1.9371167539E-04 - 8.4224698345E-07 -5.6230006313E-04 -2.4195254307E-05 + 8.4224698877E-07 -5.6230006313E-04 -2.4195254306E-05 1.7291881848E-04 1.0503554396E-04 1.1671111525E-04 - -1.9332504197E-04 4.1925353220E-05 9.4353681538E-05 - 2.4098683558E-04 -2.9284063101E-04 -6.6317230735E-04 - -3.0534412883E-04 2.5968473960E-05 -2.0840165286E-04 + -1.9332504197E-04 4.1925353220E-05 9.4353681537E-05 + 2.4098683558E-04 -2.9284063100E-04 -6.6317230735E-04 + -3.0534412883E-04 2.5968473958E-05 -2.0840165286E-04 1.7394998648E-04 -1.4080474478E-04 1.0102942658E-04 - -3.1018634568E-04 5.8775509685E-05 7.9861821257E-05 + -3.1018634568E-04 5.8775509687E-05 7.9861821257E-05 2.5565540089E-04 2.2755014451E-04 -1.1183615476E-04 - -7.8185701501E-04 5.0958368718E-06 1.5952043355E-04 - 2.1041758090E-04 -1.5502854208E-04 -4.4931629734E-04 - -9.7660056909E-05 -1.9319936837E-04 4.6364956872E-04 - 4.2235750588E-04 -7.9834020706E-05 -5.8956101541E-06 - -2.2114538913E-04 1.5201438574E-04 2.5601305690E-04 - 6.7237228861E-05 3.5614677644E-05 -1.1110846709E-04 - -3.6425416277E-04 -3.5334285512E-04 -4.7333993410E-04 - 3.6102997854E-04 3.0522801405E-04 1.8045455902E-04 - 1.0673696975E-04 1.7951266590E-05 2.9183704769E-04 + -7.8185701501E-04 5.0958368726E-06 1.5952043355E-04 + 2.1041758090E-04 -1.5502854207E-04 -4.4931629734E-04 + -9.7660056910E-05 -1.9319936837E-04 4.6364956872E-04 + 4.2235750588E-04 -7.9834020708E-05 -5.8956101528E-06 + -2.2114538912E-04 1.5201438574E-04 2.5601305690E-04 + 6.7237228863E-05 3.5614677643E-05 -1.1110846709E-04 + -3.6425416277E-04 -3.5334285513E-04 -4.7333993409E-04 + 3.6102997854E-04 3.0522801406E-04 1.8045455902E-04 + 1.0673696976E-04 1.7951266589E-05 2.9183704768E-04 :F: - -9.7997231575E-04 -6.1041334089E-03 -1.4039490917E-03 - 1.0897370252E-02 1.0125099559E-04 -6.7679054584E-03 - -2.0464104168E-02 6.6781300906E-03 -7.0120553945E-03 - 1.0696535968E-02 -1.2646932245E-03 1.0508500493E-02 - -2.1977544185E-03 -6.7116043681E-03 -3.9447067016E-04 - -3.5082437551E-03 6.0293279707E-04 1.1066508663E-04 - 1.1414794719E-02 5.2271341619E-03 -1.1293264910E-03 - 1.0538113076E-03 1.6242892027E-03 -7.3282983077E-05 - -2.5234726496E-02 -7.3553700958E-04 -1.0227217534E-02 - 1.5875164836E-02 -5.1631147590E-03 1.9979831662E-02 - 1.8618154741E-03 1.0589390711E-03 3.6775559588E-03 - 8.8242508569E-03 3.3232144513E-04 -3.5546387327E-03 - -6.2101739225E-03 1.6586191776E-03 2.3949785218E-04 - -5.7497004500E-03 -5.5951672732E-03 3.6920724695E-03 - 1.2440113120E-02 -7.3328609944E-03 -2.3533536900E-03 - -5.7002443360E-04 1.1055906318E-03 2.8598066323E-03 - 1.1134783272E-02 -1.3316512562E-03 -3.7223473156E-03 - -6.7599974492E-03 1.2462051430E-03 1.0677035657E-02 - 7.8321058590E-04 -4.5815411963E-03 -1.2443858128E-02 - -1.8080869172E-02 1.1554970455E-02 2.1546591762E-03 - 1.8867353536E-02 -2.9601344748E-03 2.3230931020E-03 - 1.3446911503E-03 1.0258031131E-03 1.4841350236E-02 - 1.0239878493E-03 -2.3799094880E-03 -1.4414281731E-02 - -1.5308453089E-02 -5.1069015065E-04 5.0160763483E-03 - 6.2031223392E-04 4.0814327821E-03 -1.1322721919E-02 - -9.8757405004E-03 3.1974283781E-04 5.3814566968E-03 - 1.3582482030E-02 8.8500255723E-04 -3.8812619790E-03 - -2.4205180193E-03 -4.4491715674E-03 1.1499448940E-02 - 9.2305453441E-03 6.1475795532E-03 -1.2014334817E-02 - -2.5266981281E-02 6.7826108604E-03 -2.6372037774E-03 - 1.5227731845E-02 3.9387528507E-04 -8.7693020286E-03 - -2.2516949121E-03 -1.7062209898E-03 9.1604614304E-03 + -9.7997231564E-04 -6.1041334081E-03 -1.4039490916E-03 + 1.0897370251E-02 1.0125099651E-04 -6.7679054588E-03 + -2.0464104168E-02 6.6781300903E-03 -7.0120553948E-03 + 1.0696535968E-02 -1.2646932240E-03 1.0508500493E-02 + -2.1977544191E-03 -6.7116043686E-03 -3.9447067037E-04 + -3.5082437555E-03 6.0293279610E-04 1.1066508631E-04 + 1.1414794720E-02 5.2271341620E-03 -1.1293264910E-03 + 1.0538113077E-03 1.6242892022E-03 -7.3282982602E-05 + -2.5234726496E-02 -7.3553700970E-04 -1.0227217533E-02 + 1.5875164836E-02 -5.1631147592E-03 1.9979831662E-02 + 1.8618154750E-03 1.0589390713E-03 3.6775559591E-03 + 8.8242508575E-03 3.3232144482E-04 -3.5546387334E-03 + -6.2101739234E-03 1.6586191778E-03 2.3949785227E-04 + -5.7497004499E-03 -5.5951672731E-03 3.6920724702E-03 + 1.2440113121E-02 -7.3328609945E-03 -2.3533536900E-03 + -5.7002443318E-04 1.1055906318E-03 2.8598066320E-03 + 1.1134783272E-02 -1.3316512569E-03 -3.7223473165E-03 + -6.7599974509E-03 1.2462051422E-03 1.0677035658E-02 + 7.8321058733E-04 -4.5815411962E-03 -1.2443858128E-02 + -1.8080869171E-02 1.1554970456E-02 2.1546591778E-03 + 1.8867353535E-02 -2.9601344749E-03 2.3230931023E-03 + 1.3446911499E-03 1.0258031133E-03 1.4841350235E-02 + 1.0239878515E-03 -2.3799094880E-03 -1.4414281731E-02 + -1.5308453088E-02 -5.1069015036E-04 5.0160763489E-03 + 6.2031223365E-04 4.0814327817E-03 -1.1322721919E-02 + -9.8757405009E-03 3.1974283707E-04 5.3814566961E-03 + 1.3582482030E-02 8.8500255745E-04 -3.8812619799E-03 + -2.4205180193E-03 -4.4491715673E-03 1.1499448938E-02 + 9.2305453439E-03 6.1475795537E-03 -1.2014334817E-02 + -2.5266981281E-02 6.7826108608E-03 -2.6372037765E-03 + 1.5227731844E-02 3.9387528554E-04 -8.7693020280E-03 + -2.2516949121E-03 -1.7062209896E-03 9.1604614298E-03 :LATVEC_SCALE: 1.5342670739E+01 1.5342670739E+01 1.5342670739E+01 :STRIO: - -1.0720305808E+00 -2.2532307738E-02 3.7269796278E-02 - -2.2532307738E-02 -7.0906497347E-01 -1.6822233848E-01 + -1.0720305808E+00 -2.2532307737E-02 3.7269796278E-02 + -2.2532307737E-02 -7.0906497346E-01 -1.6822233848E-01 3.7269796278E-02 -1.6822233848E-01 -8.9978472549E-01 :STRESS: - -2.2928032066E+00 -4.0093682958E-01 1.5582828152E+00 - -4.0093682958E-01 1.2322769397E+00 4.3830595552E-02 - 1.5582828152E+00 4.3830595552E-02 -1.0146011054E+00 -:PRESIO: 8.9362675994E-01 -:PRES: 6.9170912408E-01 + -2.2928032063E+00 -4.0093682958E-01 1.5582828153E+00 + -4.0093682958E-01 1.2322769399E+00 4.3830595551E-02 + 1.5582828153E+00 4.3830595551E-02 -1.0146011051E+00 +:PRESIO: 8.9362675993E-01 +:PRES: 6.9170912384E-01 :PRESIG: 9.2691316414E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1228250237E+03 0.0000000000E+00 +:TENST: -3.2409821870E+00 0.0000000000E+00 +:KENST: 5.1669859377E-03 0.0000000000E+00 +:FENST: -3.2461491729E+00 0.0000000000E+00 +:UENST: -3.2453877801E+00 0.0000000000E+00 +:TSENST: -7.6139275865E-04 0.0000000000E+00 +:AVGV: + 4.2057187136E-04 + 4.2466945853E-04 +:MAXV: + 6.1148026087E-04 + 7.9798065653E-04 :MIND: Al - Al: 4.8679586786E+00 Si - Si: 4.7292754053E+00 Al - Si: 4.7432974943E+00 :MDSTEP: 32 -:MDTM: 1.48 +:MDTM: 1.53 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.60585761912 +:TIO: 1121.60585761591 :TEN: -3.2410163607E+00 :KEN: 5.1613756118E-03 :KENIG: 5.3278715993E-03 :FEN: -3.2461777363E+00 :UEN: -3.2454267026E+00 :TSEN: -7.5103373329E-04 -:NPT_NP_HAMIL: -2.7772649594E-05 +:NPT_NP_HAMIL: -2.7772649683E-05 :R: 3.5751639925E-01 4.1863277208E-01 2.4415464765E-01 3.9048746702E+00 1.5327862898E+01 4.1153045935E+00 @@ -198,100 +214,114 @@ Al - Si: 4.7432974943E+00 7.8755471432E+00 1.1765277765E+01 1.1721023496E+01 1.1636606609E+01 1.1537306935E+01 7.8487400090E+00 :V: - -9.2150266390E-05 4.9074125832E-04 2.9934646032E-04 - 1.5544931456E-04 -3.4770618056E-05 3.0648183352E-04 - 3.0728804219E-04 -2.2221710194E-04 -3.1195472805E-04 - -1.4063258310E-04 -4.3608051324E-05 -2.1951102981E-04 - 1.9152214135E-04 2.6378838925E-04 -3.3419230366E-05 - -1.6368523206E-04 3.0865247155E-04 -3.4467932748E-05 - -4.5744145125E-04 -3.2481067152E-04 2.1011641665E-04 - 1.4433190909E-05 1.3607082247E-04 2.4624703026E-04 - 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2.6088088445E-04 - 7.1516584633E-05 3.8489404127E-05 -1.1661493525E-04 - -3.7548332693E-04 -3.4911484362E-04 -4.7334079146E-04 + -3.0870207191E-04 5.9113056035E-05 8.6818382713E-05 + 2.5546239293E-04 2.2578796867E-04 -1.1850033211E-04 + -7.8715066543E-04 4.8353590945E-06 1.6151506105E-04 + 2.1015122064E-04 -1.5263929025E-04 -4.5357867476E-04 + -1.0216932610E-04 -1.9252509171E-04 4.6500253402E-04 + 4.2778434001E-04 -7.9191600827E-05 -7.7551949978E-06 + -2.2172003611E-04 1.4945554976E-04 2.6088088445E-04 + 7.1516584635E-05 3.8489404127E-05 -1.1661493525E-04 + -3.7548332693E-04 -3.4911484362E-04 -4.7334079145E-04 3.6741679894E-04 3.0459716438E-04 1.7573169914E-04 1.0536177843E-04 1.7078516348E-05 2.9547828488E-04 :F: - -7.8651608207E-04 -6.1578137929E-03 -1.4422553543E-03 - 1.0852205835E-02 2.4745362980E-05 -6.8741976254E-03 - -2.1227274587E-02 7.2144489020E-03 -7.0064920146E-03 - 1.0913754610E-02 -1.2441254701E-03 1.0746987284E-02 - -2.2197771957E-03 -6.6879250149E-03 -4.3162808159E-04 - 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8.8887899646E-01 +:PRES: 5.4617759461E-01 +:PRESIG: 9.2250959535E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1222154407E+03 6.0958306645E-01 +:TENST: -3.2409992738E+00 1.7086843880E-05 +:KENST: 5.1641807748E-03 2.8051629284E-06 +:FENST: -3.2461634546E+00 1.4281750513E-05 +:UENST: -3.2454072414E+00 1.9461304448E-05 +:TSENST: -7.5621324597E-04 5.1795126798E-06 +:AVGV: + 4.1605074860E-04 + 4.2845170696E-04 +:MAXV: + 6.0349458161E-04 + 8.0356497294E-04 :MIND: Al - Al: 4.8680592310E+00 Si - Si: 4.7270872873E+00 Al - Si: 4.7274236987E+00 :MDSTEP: 33 -:MDTM: 1.32 +:MDTM: 1.39 +:TWIST: 0 :TEL: 1120 -:TIO: 1119.77856121439 +:TIO: 1119.77856120452 :TEN: -3.2410511755E+00 -:KEN: 5.1529668085E-03 +:KEN: 5.1529668084E-03 :KENIG: 5.3191915442E-03 :FEN: -3.2462041423E+00 :UEN: -3.2454618728E+00 :TSEN: -7.4226945802E-04 -:NPT_NP_HAMIL: -2.7434210865E-05 +:NPT_NP_HAMIL: -2.7434210879E-05 :R: - 3.5566432581E-01 4.3123062479E-01 2.5185428518E-01 + 3.5566432580E-01 4.3123062479E-01 2.5185428518E-01 3.9136768670E+00 1.5345902897E+01 4.1278867541E+00 8.0218583363E+00 1.5175068812E+01 8.8109924023E-02 1.1371927304E+01 1.5349066121E+01 3.6166609698E+00 @@ -324,98 +354,112 @@ Al - Si: 4.7274236987E+00 7.8945380033E+00 1.1787336600E+01 1.1739725059E+01 1.1653542949E+01 1.1551934632E+01 7.8658459323E+00 :V: - -9.2331282544E-05 4.8649949284E-04 2.9792328795E-04 - 1.6054737540E-04 -3.4677148851E-05 3.0230896130E-04 - 2.9589156178E-04 -2.1806937706E-04 -3.1475315217E-04 - -1.3481365711E-04 -4.4132420621E-05 -2.1359221880E-04 - 1.8995900020E-04 2.5980871932E-04 -3.3558533645E-05 - -1.6504819369E-04 3.0818310363E-04 -3.4435747856E-05 + -9.2331282546E-05 4.8649949284E-04 2.9792328795E-04 + 1.6054737540E-04 -3.4677148848E-05 3.0230896130E-04 + 2.9589156177E-04 -2.1806937705E-04 -3.1475315217E-04 + -1.3481365711E-04 -4.4132420618E-05 -2.1359221880E-04 + 1.8995900019E-04 2.5980871931E-04 -3.3558533645E-05 + -1.6504819369E-04 3.0818310362E-04 -3.4435747854E-05 -4.5062046231E-04 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4.7049322843E-02 - -2.9938366353E-02 -6.7483132666E-01 -1.6414951993E-01 - 4.7049322843E-02 -1.6414951993E-01 -8.9717025520E-01 + -1.0739851500E+00 -2.9938366352E-02 4.7049322842E-02 + -2.9938366352E-02 -6.7483132666E-01 -1.6414951993E-01 + 4.7049322842E-02 -1.6414951993E-01 -8.9717025520E-01 :STRESS: - -1.7788573122E+00 -4.4063412458E-01 1.6170148643E+00 - -4.4063412458E-01 1.3668675546E+00 4.7169547945E-02 - 1.6170148643E+00 4.7169547945E-02 -4.0020685421E-01 + -1.7788573121E+00 -4.4063412458E-01 1.6170148643E+00 + -4.4063412458E-01 1.3668675547E+00 4.7169547948E-02 + 1.6170148643E+00 4.7169547948E-02 -4.0020685413E-01 :PRESIO: 8.8199557730E-01 -:PRES: 2.7073220393E-01 -:PRESIG: 9.1339834639E-01 +:PRES: 2.7073220385E-01 +:PRESIG: 9.1339834638E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1207484345E+03 1.5689083996E+00 +:TENST: -3.2410324542E+00 3.6762031423E-05 +:KENST: 5.1574299451E-03 7.2197603966E-06 +:FENST: -3.2461898841E+00 2.9573215568E-05 +:UENST: -3.2454424262E+00 3.9385164409E-05 +:TSENST: -7.4745790155E-04 9.8199349613E-06 +:AVGV: + 4.0759954693E-04 + 4.3649164353E-04 +:MAXV: + 5.8808857886E-04 + 8.1454746466E-04 :MIND: Al - Al: 4.8697704605E+00 Si - Si: 4.7221805117E+00 Al - Si: 4.6965753645E+00 :MDSTEP: 35 -:MDTM: 1.33 +:MDTM: 1.51 +:TWIST: 0 :TEL: 1120 -:TIO: 1119.41019153804 +:TIO: 1119.41019153958 :TEN: -3.2410996504E+00 :KEN: 5.1512716548E-03 :KENIG: 5.3174417082E-03 :FEN: -3.2462509221E+00 :UEN: -3.2455212804E+00 :TSEN: -7.2964171145E-04 -:NPT_NP_HAMIL: -2.5966761747E-05 +:NPT_NP_HAMIL: -2.5966761769E-05 :R: 3.5194847608E-01 4.5618086674E-01 2.6718939254E-01 3.9317346144E+00 1.5382202294E+01 4.1528357621E+00 @@ -552,7 +610,7 @@ Al - Si: 4.6965753645E+00 7.2524197717E+00 7.4020580109E+00 1.7843570065E-01 1.1577748073E+01 7.8272008511E+00 4.0802182715E+00 5.6725542482E-01 1.5180174085E+01 7.7722230931E+00 - 3.6356945274E+00 3.5444130798E-02 1.1235767139E+01 + 3.6356945274E+00 3.5444130797E-02 1.1235767139E+01 7.7287959529E+00 5.7445986462E-02 7.8093627098E+00 1.1646583053E+01 1.5186688758E+01 1.1838187288E+01 3.3818406771E-01 7.7342693528E+00 7.9432624057E+00 @@ -566,7 +624,7 @@ Al - Si: 4.6965753645E+00 3.6093674900E-01 1.1451659726E+01 3.9458113452E+00 3.5907006818E+00 1.1617354190E+01 5.0862467436E-01 7.9038496319E+00 1.1770679231E+01 3.8456943685E+00 - 1.0986910987E+01 1.1551950200E+01 9.6745501962E-02 + 1.0986910987E+01 1.1551950200E+01 9.6745501961E-02 1.6946649833E-01 3.7017922859E+00 1.1225416164E+01 3.8188890915E+00 3.6865668558E+00 8.0595901650E+00 8.0117392010E+00 3.7734672989E+00 1.1582413151E+01 @@ -576,102 +634,116 @@ Al - Si: 4.6965753645E+00 7.9331191947E+00 1.1831620430E+01 1.1776968987E+01 1.1687522599E+01 1.1581280712E+01 7.9004666142E+00 :V: - -9.2600480195E-05 4.7893315875E-04 2.9560234740E-04 - 1.7092590285E-04 -3.4665851802E-05 2.9441746658E-04 - 2.7257403748E-04 -2.0934712273E-04 -3.2090631055E-04 - -1.2317625318E-04 -4.5220948645E-05 -2.0185395698E-04 - 1.8719566546E-04 2.5241880964E-04 -3.3970363892E-05 - -1.6798292838E-04 3.0762940987E-04 -3.4758663040E-05 - -4.3786459627E-04 -3.1517114876E-04 2.0652042707E-04 - 1.6460957009E-05 1.3811991151E-04 2.4578407356E-04 - -2.1081869638E-06 -2.6881953389E-04 8.5016209739E-06 - -1.4161395827E-04 1.8979461064E-05 -2.4856419771E-04 - 3.7876820438E-05 6.5438985101E-05 -2.2428911034E-04 + -9.2600480197E-05 4.7893315875E-04 2.9560234740E-04 + 1.7092590284E-04 -3.4665851799E-05 2.9441746658E-04 + 2.7257403748E-04 -2.0934712273E-04 -3.2090631056E-04 + -1.2317625318E-04 -4.5220948642E-05 -2.0185395698E-04 + 1.8719566546E-04 2.5241880963E-04 -3.3970363892E-05 + -1.6798292838E-04 3.0762940987E-04 -3.4758663038E-05 + -4.3786459628E-04 -3.1517114876E-04 2.0652042707E-04 + 1.6460957008E-05 1.3811991151E-04 2.4578407356E-04 + -2.1081869623E-06 -2.6881953389E-04 8.5016209731E-06 + -1.4161395827E-04 1.8979461062E-05 -2.4856419771E-04 + 3.7876820438E-05 6.5438985102E-05 -2.2428911034E-04 1.4734219719E-04 -2.5498885194E-04 2.9924007484E-04 - 3.5865733445E-04 4.2695228418E-05 2.6895206003E-04 - 4.5790056080E-04 2.2084294512E-04 -3.2826387235E-05 - -3.9500153304E-04 3.7701785864E-04 -1.9779436239E-04 - 5.3968884582E-07 -5.5472653193E-04 -1.8062763721E-05 + 3.5865733446E-04 4.2695228418E-05 2.6895206004E-04 + 4.5790056080E-04 2.2084294512E-04 -3.2826387237E-05 + -3.9500153305E-04 3.7701785864E-04 -1.9779436240E-04 + 5.3968885206E-07 -5.5472653193E-04 -1.8062763721E-05 1.9382204306E-04 1.0208250527E-04 1.0805372677E-04 -2.0559136519E-04 4.4322030996E-05 1.1384784260E-04 - 2.4065034273E-04 -2.9992387568E-04 -6.8151528857E-04 - -3.3836482344E-04 4.8164001389E-05 -2.0213109155E-04 + 2.4065034273E-04 -2.9992387568E-04 -6.8151528858E-04 + -3.3836482344E-04 4.8164001388E-05 -2.0213109155E-04 2.0790823375E-04 -1.4538074772E-04 1.0481188952E-04 - -3.0476989825E-04 6.0697937194E-05 1.0774315854E-04 + -3.0476989825E-04 6.0697937195E-05 1.0774315854E-04 2.5458947622E-04 2.2088890861E-04 -1.3782026959E-04 - -8.0272354566E-04 2.3689737217E-06 1.6767431084E-04 + -8.0272354567E-04 2.3689737225E-06 1.6767431084E-04 2.0901687256E-04 -1.4590003577E-04 -4.6713697389E-04 -1.1551062482E-04 -1.9048418375E-04 4.6863779336E-04 - 4.4483823741E-04 -7.8286485402E-05 -1.3114203837E-05 + 4.4483823741E-04 -7.8286485404E-05 -1.3114203837E-05 -2.2434632417E-04 1.4165081424E-04 2.7585605052E-04 - 8.4442793494E-05 4.7792195182E-05 -1.3285177248E-04 + 8.4442793497E-05 4.7792195182E-05 -1.3285177248E-04 -4.1012769648E-04 -3.3602120600E-04 -4.7446704312E-04 - 3.8598372160E-04 3.0344343506E-04 1.6195558938E-04 - 1.0241707821E-04 1.4059813390E-05 3.0648677096E-04 + 3.8598372160E-04 3.0344343507E-04 1.6195558938E-04 + 1.0241707822E-04 1.4059813390E-05 3.0648677096E-04 :F: - -2.7527468243E-04 -6.1756145868E-03 -1.5408913027E-03 - 1.0605457266E-02 -1.8463361213E-04 -7.1405008798E-03 - -2.3467451575E-02 8.9743240085E-03 -6.9026281042E-03 - 1.1420091223E-02 -1.1490399827E-03 1.1380523530E-02 - -2.2087319697E-03 -6.5609921625E-03 -5.8155400774E-04 - -3.2214354631E-03 3.2790821255E-05 -7.3987636437E-04 - 1.1423826836E-02 5.3190804723E-03 -2.2280772939E-03 - 1.7364513714E-03 1.9923185074E-03 1.1451529275E-03 - -2.6048015107E-02 -1.3853559272E-03 -1.0860246118E-02 - 1.6804742637E-02 -6.5794269493E-03 2.2107994125E-02 + -2.7527468251E-04 -6.1756145869E-03 -1.5408913028E-03 + 1.0605457266E-02 -1.8463361207E-04 -7.1405008799E-03 + -2.3467451575E-02 8.9743240084E-03 -6.9026281041E-03 + 1.1420091223E-02 -1.1490399826E-03 1.1380523530E-02 + -2.2087319697E-03 -6.5609921624E-03 -5.8155400759E-04 + -3.2214354631E-03 3.2790821290E-05 -7.3987636440E-04 + 1.1423826836E-02 5.3190804724E-03 -2.2280772939E-03 + 1.7364513715E-03 1.9923185075E-03 1.1451529274E-03 + -2.6048015107E-02 -1.3853559274E-03 -1.0860246118E-02 + 1.6804742637E-02 -6.5794269494E-03 2.2107994126E-02 2.0117926176E-03 1.8090377179E-03 4.5453076958E-03 - 1.0308768931E-02 1.2596298786E-04 -4.6253657010E-03 - -8.2551688712E-03 7.4488723264E-04 1.2411971773E-04 + 1.0308768931E-02 1.2596298762E-04 -4.6253657011E-03 + -8.2551688713E-03 7.4488723269E-04 1.2411971773E-04 -4.9868322618E-03 -5.1302798706E-03 4.8767731878E-03 1.3836934926E-02 -7.9430507861E-03 -3.4943069743E-03 - 5.8735815964E-04 2.4789353604E-03 3.1348928309E-03 - 1.2121811163E-02 -7.6148212772E-04 -4.4992245883E-03 - -7.7528502746E-03 1.6755202496E-03 1.0135752911E-02 - 9.2506365579E-04 -5.2306383125E-03 -1.1734762951E-02 + 5.8735815967E-04 2.4789353606E-03 3.1348928309E-03 + 1.2121811163E-02 -7.6148212758E-04 -4.4992245883E-03 + -7.7528502744E-03 1.6755202496E-03 1.0135752911E-02 + 9.2506365585E-04 -5.2306383126E-03 -1.1734762952E-02 -1.8695132360E-02 1.1599206928E-02 2.9132112246E-03 - 1.7208291825E-02 -2.8337653416E-03 2.3743590990E-03 - 1.8851228314E-03 1.5808323925E-03 1.4617097746E-02 - -3.8703165308E-04 -2.7994768443E-03 -1.3038959977E-02 - -1.1645643898E-02 -2.9044118334E-03 4.6680923885E-03 - -7.1964951117E-04 4.1263000552E-03 -1.0526992994E-02 - -9.2378724542E-03 1.2135044638E-03 2.8949201329E-03 - 1.2859579531E-02 -2.3065961548E-04 -3.5669680133E-03 + 1.7208291824E-02 -2.8337653416E-03 2.3743590989E-03 + 1.8851228314E-03 1.5808323924E-03 1.4617097746E-02 + -3.8703165301E-04 -2.7994768443E-03 -1.3038959977E-02 + -1.1645643898E-02 -2.9044118333E-03 4.6680923885E-03 + -7.1964951114E-04 4.1263000553E-03 -1.0526992994E-02 + -9.2378724542E-03 1.2135044638E-03 2.8949201331E-03 + 1.2859579531E-02 -2.3065961546E-04 -3.5669680134E-03 -2.7507574809E-03 -5.2737119606E-03 1.0837874088E-02 - 9.1667844782E-03 6.8961283544E-03 -1.1239978955E-02 + 9.1667844781E-03 6.8961283544E-03 -1.1239978955E-02 -2.5043464956E-02 8.8249945570E-03 -2.0850992285E-03 - 1.2877682571E-02 9.1307404232E-05 -9.0852249341E-03 - -1.0844475048E-03 -2.3425916005E-03 8.1345867830E-03 + 1.2877682571E-02 9.1307404201E-05 -9.0852249341E-03 + -1.0844475049E-03 -2.3425916006E-03 8.1345867832E-03 :LATVEC_SCALE: 1.5418529745E+01 1.5418529745E+01 1.5418529745E+01 :STRIO: - -1.0772359078E+00 -3.2307655644E-02 4.9858213174E-02 - -3.2307655644E-02 -6.6493183467E-01 -1.6294455677E-01 - 4.9858213174E-02 -1.6294455677E-01 -8.9807452924E-01 + -1.0772359079E+00 -3.2307655643E-02 4.9858213174E-02 + -3.2307655643E-02 -6.6493183467E-01 -1.6294455677E-01 + 4.9858213174E-02 -1.6294455677E-01 -8.9807452925E-01 :STRESS: - -1.6185283952E+00 -4.5523875879E-01 1.6315602025E+00 - -4.5523875879E-01 1.4145382793E+00 4.9163965197E-02 - 1.6315602025E+00 4.9163965197E-02 -2.2379230741E-01 -:PRESIO: 8.8008075725E-01 -:PRES: 1.4259414110E-01 + -1.6185283950E+00 -4.5523875879E-01 1.6315602026E+00 + -4.5523875879E-01 1.4145382795E+00 4.9163965197E-02 + 1.6315602026E+00 4.9163965197E-02 -2.2379230721E-01 +:PRESIO: 8.8008075726E-01 +:PRES: 1.4259414088E-01 :PRESIG: 9.1052155180E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1204807859E+03 1.5019060942E+00 +:TENST: -3.2410458934E+00 4.2468905445E-05 +:KENST: 5.1561982870E-03 6.9114309927E-06 +:FENST: -3.2462020917E+00 3.5996715079E-05 +:UENST: -3.2454581970E+00 4.7284519103E-05 +:TSENST: -7.4389466353E-04 1.1310683395E-05 +:AVGV: + 4.0373142324E-04 + 4.4079511079E-04 +:MAXV: + 5.8076784229E-04 + 8.2005205769E-04 :MIND: Al - Al: 4.8713630550E+00 Si - Si: 4.7194366112E+00 Al - Si: 4.6816002140E+00 :MDSTEP: 36 -:MDTM: 1.35 +:MDTM: 1.37 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.15552431068 +:TIO: 1121.15552432086 :TEN: -3.2411121851E+00 :KEN: 5.1593032802E-03 -:KENIG: 5.3257324182E-03 +:KENIG: 5.3257324183E-03 :FEN: -3.2462714884E+00 :UEN: -3.2455457121E+00 :TSEN: -7.2577628433E-04 -:NPT_NP_HAMIL: -2.4999488833E-05 +:NPT_NP_HAMIL: -2.4999488915E-05 :R: 3.5008518646E-01 4.6854069467E-01 2.7482860352E-01 3.9409710416E+00 1.5400380824E+01 4.1651852708E+00 - 8.0720005052E+00 1.5215896496E+01 6.4513913764E-02 + 8.0720005052E+00 1.5215896496E+01 6.4513913763E-02 1.1405031461E+01 1.5402770234E+01 3.6150624381E+00 1.7934852687E-01 7.9918757260E+00 1.5409557286E+01 3.7286779991E+00 7.9957053555E+00 3.8218756387E+00 @@ -691,7 +763,7 @@ Al - Si: 4.6816002140E+00 1.1379722510E+01 3.8365732787E+00 1.5245884834E+01 3.6674407943E-01 1.1462196747E+01 3.9533222133E+00 3.5876129103E+00 1.1633257857E+01 5.1210067969E-01 - 7.9199394832E+00 1.1790691081E+01 3.8468815307E+00 + 7.9199394832E+00 1.1790691081E+01 3.8468815306E+00 1.0980471900E+01 1.1566273111E+01 1.0107783299E-01 1.7484898300E-01 3.7028071991E+00 1.1227604660E+01 3.8206417655E+00 3.6864227331E+00 8.0812182980E+00 @@ -702,98 +774,112 @@ Al - Si: 4.6816002140E+00 7.9526617515E+00 1.1853788894E+01 1.1795452217E+01 1.1704515293E+01 1.1595936483E+01 7.9179411201E+00 :V: - -9.2622494482E-05 4.7521931514E-04 2.9445388136E-04 - 1.7605245273E-04 -3.4715184949E-05 2.9045003453E-04 - 2.6041042322E-04 -2.0456316873E-04 -3.2397887487E-04 - -1.1726893430E-04 -4.5742747043E-05 -1.9586746646E-04 - 1.8584736348E-04 2.4879617039E-04 -3.4220497272E-05 - -1.6939393895E-04 3.0725844016E-04 -3.5087548625E-05 + -9.2622494484E-05 4.7521931514E-04 2.9445388136E-04 + 1.7605245272E-04 -3.4715184947E-05 2.9045003453E-04 + 2.6041042322E-04 -2.0456316873E-04 -3.2397887488E-04 + -1.1726893430E-04 -4.5742747040E-05 -1.9586746646E-04 + 1.8584736348E-04 2.4879617038E-04 -3.4220497272E-05 + -1.6939393896E-04 3.0725844016E-04 -3.5087548623E-05 -4.3155901839E-04 -3.1209500400E-04 2.0513803986E-04 - 1.7314853437E-05 1.3894944518E-04 2.4605128734E-04 - -1.5225614959E-05 -2.6917871997E-04 3.0207322880E-06 - -1.3297122895E-04 1.5641573646E-05 -2.3711556890E-04 + 1.7314853436E-05 1.3894944518E-04 2.4605128734E-04 + -1.5225614958E-05 -2.6917871997E-04 3.0207322872E-06 + -1.3297122895E-04 1.5641573644E-05 -2.3711556890E-04 3.8842427914E-05 6.6267750333E-05 -2.2171717982E-04 - 1.5234901433E-04 -2.5460422514E-04 2.9653341274E-04 - 3.5404754133E-04 4.3016641124E-05 2.6867580912E-04 - 4.5481198546E-04 2.1798071163E-04 -3.0328665380E-05 - -3.8753449034E-04 3.7254214910E-04 -1.9930526508E-04 - 8.3485456107E-07 -5.5277919445E-04 -1.6461002893E-05 + 1.5234901433E-04 -2.5460422515E-04 2.9653341274E-04 + 3.5404754134E-04 4.3016641124E-05 2.6867580912E-04 + 4.5481198546E-04 2.1798071163E-04 -3.0328665382E-05 + -3.8753449034E-04 3.7254214910E-04 -1.9930526509E-04 + 8.3485456731E-07 -5.5277919446E-04 -1.6461002893E-05 1.9944363309E-04 1.0158544341E-04 1.0574045581E-04 -2.0908399727E-04 4.5076985207E-05 1.1860911658E-04 - 2.4079485951E-04 -3.0207719324E-04 -6.8633529439E-04 + 2.4079485952E-04 -3.0207719324E-04 -6.8633529439E-04 -3.4698516926E-04 5.3716173043E-05 -2.0046679137E-04 2.1597342118E-04 -1.4656888268E-04 1.0582881852E-04 -3.0347380594E-04 6.1386445215E-05 1.1468063778E-04 - 2.5408151454E-04 2.1925601722E-04 -1.4395620564E-04 - -8.0734775454E-04 9.6054936788E-07 1.6972199316E-04 + 2.5408151455E-04 2.1925601722E-04 -1.4395620564E-04 + -8.0734775454E-04 9.6054936878E-07 1.6972199316E-04 2.0840536028E-04 -1.4371955169E-04 -4.7164256987E-04 -1.1983532140E-04 -1.8965703936E-04 4.6944835059E-04 - 4.5050065563E-04 -7.8299492579E-05 -1.4823735696E-05 - -2.2539482773E-04 1.3892045157E-04 2.8075301639E-04 - 8.8772223358E-05 5.1069022661E-05 -1.3812344263E-04 + 4.5050065563E-04 -7.8299492581E-05 -1.4823735696E-05 + -2.2539482772E-04 1.3892045157E-04 2.8075301639E-04 + 8.8772223361E-05 5.1069022661E-05 -1.3812344264E-04 -4.2172959910E-04 -3.3132755667E-04 -4.7487838681E-04 - 3.9172903225E-04 3.0310540510E-04 1.5735526580E-04 - 1.0176331249E-04 1.2908527352E-05 3.1003703819E-04 + 3.9172903225E-04 3.0310540511E-04 1.5735526580E-04 + 1.0176331249E-04 1.2908527351E-05 3.1003703819E-04 :F: - -1.2980612249E-04 -6.1322719886E-03 -1.5695324710E-03 - 1.0487772549E-02 -2.4798929287E-04 -7.2143469970E-03 - -2.4195303048E-02 9.6082869790E-03 -6.8367708310E-03 + -1.2980612244E-04 -6.1322719886E-03 -1.5695324711E-03 + 1.0487772549E-02 -2.4798929277E-04 -7.2143469968E-03 + -2.4195303048E-02 9.6082869791E-03 -6.8367708311E-03 1.1534233289E-02 -1.1085103937E-03 1.1560939713E-02 - -2.1774708835E-03 -6.5030210000E-03 -6.4356277605E-04 - -3.0983218699E-03 -1.7267944102E-04 -9.5941014811E-04 - 1.1396719600E-02 5.3011165916E-03 -2.5005633808E-03 - 1.9106867228E-03 2.0769080810E-03 1.4716319923E-03 - -2.6150137232E-02 -1.5335287684E-03 -1.0946744115E-02 + -2.1774708837E-03 -6.5030210000E-03 -6.4356277621E-04 + -3.0983218699E-03 -1.7267944117E-04 -9.5941014778E-04 + 1.1396719600E-02 5.3011165915E-03 -2.5005633809E-03 + 1.9106867229E-03 2.0769080811E-03 1.4716319924E-03 + -2.6150137232E-02 -1.5335287683E-03 -1.0946744115E-02 1.6971200486E-02 -6.9093736215E-03 2.2566953072E-02 - 2.0747463852E-03 1.9870489537E-03 4.7337073087E-03 - 1.0684959578E-02 8.3563687922E-05 -4.8748074002E-03 - -8.7820880668E-03 4.4248249766E-04 1.0959906340E-04 - -4.7972698338E-03 -4.9713158271E-03 5.1358335929E-03 - 1.4118558115E-02 -8.0525143919E-03 -3.7858321436E-03 - 9.0010167838E-04 2.8564379919E-03 3.2135051218E-03 - 1.2338178150E-02 -6.3781031744E-04 -4.6836135225E-03 - -8.0043333390E-03 1.7767600226E-03 9.9944145857E-03 - 1.0436052185E-03 -5.3526512263E-03 -1.1588407048E-02 - -1.8802764116E-02 1.1545322007E-02 3.1544891437E-03 - 1.6697795731E-02 -2.7534604991E-03 2.3414009332E-03 - 1.9924537509E-03 1.7236874808E-03 1.4547525629E-02 - -6.9976162210E-04 -2.9012781925E-03 -1.2666302509E-02 - -1.0707891324E-02 -3.5331298677E-03 4.6212144444E-03 - -1.0573414461E-03 4.1171828749E-03 -1.0311396426E-02 - -9.0730401280E-03 1.4847624834E-03 2.2817248038E-03 - 1.2619958304E-02 -5.3792700923E-04 -3.4900744551E-03 - -2.8320969060E-03 -5.4818739535E-03 1.0567918922E-02 - 9.1939783847E-03 7.0322199718E-03 -1.1076760871E-02 - -2.4889473015E-02 9.3181354190E-03 -1.8428462366E-03 - 1.2231434403E-02 -2.2240611119E-05 -9.2196472266E-03 - -7.9928339287E-04 -2.5023386405E-03 7.9097602319E-03 + 2.0747463853E-03 1.9870489537E-03 4.7337073088E-03 + 1.0684959578E-02 8.3563687980E-05 -4.8748074006E-03 + -8.7820880666E-03 4.4248249750E-04 1.0959906345E-04 + -4.7972698338E-03 -4.9713158272E-03 5.1358335926E-03 + 1.4118558114E-02 -8.0525143920E-03 -3.7858321435E-03 + 9.0010167851E-04 2.8564379918E-03 3.2135051217E-03 + 1.2338178150E-02 -6.3781031751E-04 -4.6836135221E-03 + -8.0043333390E-03 1.7767600224E-03 9.9944145856E-03 + 1.0436052183E-03 -5.3526512263E-03 -1.1588407047E-02 + -1.8802764116E-02 1.1545322007E-02 3.1544891436E-03 + 1.6697795731E-02 -2.7534604989E-03 2.3414009334E-03 + 1.9924537509E-03 1.7236874810E-03 1.4547525629E-02 + -6.9976162221E-04 -2.9012781926E-03 -1.2666302509E-02 + -1.0707891323E-02 -3.5331298676E-03 4.6212144443E-03 + -1.0573414459E-03 4.1171828751E-03 -1.0311396426E-02 + -9.0730401280E-03 1.4847624836E-03 2.2817248038E-03 + 1.2619958304E-02 -5.3792700937E-04 -3.4900744553E-03 + -2.8320969060E-03 -5.4818739537E-03 1.0567918922E-02 + 9.1939783847E-03 7.0322199719E-03 -1.1076760871E-02 + -2.4889473015E-02 9.3181354189E-03 -1.8428462363E-03 + 1.2231434403E-02 -2.2240611126E-05 -9.2196472270E-03 + -7.9928339276E-04 -2.5023386404E-03 7.9097602318E-03 :LATVEC_SCALE: 1.5437614888E+01 1.5437614888E+01 1.5437614888E+01 :STRIO: - -1.0803372126E+00 -3.4567509851E-02 5.2400965783E-02 - -3.4567509851E-02 -6.5487151992E-01 -1.6157752846E-01 - 5.2400965783E-02 -1.6157752846E-01 -8.9865518263E-01 + -1.0803372126E+00 -3.4567509850E-02 5.2400965782E-02 + -3.4567509850E-02 -6.5487151992E-01 -1.6157752846E-01 + 5.2400965782E-02 -1.6157752846E-01 -8.9865518263E-01 :STRESS: - -1.4639498661E+00 -4.7039146114E-01 1.6436195738E+00 - -4.7039146114E-01 1.4622379455E+00 5.1608198715E-02 - 1.6436195738E+00 5.1608198715E-02 -6.3555248092E-02 + -1.4639498658E+00 -4.7039146114E-01 1.6436195739E+00 + -4.7039146114E-01 1.4622379458E+00 5.1608198714E-02 + 1.6436195739E+00 5.1608198714E-02 -6.3555247828E-02 :PRESIO: 8.7795463839E-01 -:PRES: 2.1755722878E-02 +:PRES: 2.1755722607E-02 :PRESIG: 9.0856314332E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1205932423E+03 1.3939155208E+00 +:TENST: -3.2410569420E+00 4.5971393663E-05 +:KENST: 5.1567157859E-03 6.4144828828E-06 +:FENST: -3.2462136578E+00 4.1817214440E-05 +:UENST: -3.2454727829E+00 5.4101025201E-05 +:TSENST: -7.4087493366E-04 1.2337077235E-05 +:AVGV: + 3.9982727071E-04 + 4.4497247887E-04 +:MAXV: + 5.7331773281E-04 + 8.2499507536E-04 :MIND: Al - Al: 4.8734394392E+00 Si - Si: 4.7164884790E+00 Al - Si: 4.6669362147E+00 :MDSTEP: 37 -:MDTM: 1.30 +:MDTM: 1.96 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.628102788 +:TIO: 1122.62810279133 :TEN: -3.2411242202E+00 :KEN: 5.1660797521E-03 :KENIG: 5.3327274861E-03 :FEN: -3.2462903000E+00 :UEN: -3.2455667944E+00 :TSEN: -7.2350553271E-04 -:NPT_NP_HAMIL: -2.3856571510E-05 +:NPT_NP_HAMIL: -2.3856571560E-05 :R: 3.4822080230E-01 4.8081943195E-01 2.8244545281E-01 3.9503339930E+00 1.5418544698E+01 4.1774389100E+00 @@ -804,7 +890,7 @@ Al - Si: 4.6669362147E+00 7.2490915188E+00 7.4049531818E+00 1.8902752286E-01 1.1607284409E+01 7.8534942630E+00 4.1025466457E+00 5.6757679178E-01 1.5204363470E+01 7.7914712224E+00 - 3.6383047246E+00 3.6221825219E-02 1.1252087315E+01 + 3.6383047246E+00 3.6221825218E-02 1.1252087315E+01 7.7498772594E+00 6.0902010891E-02 7.8177444634E+00 1.1683101459E+01 1.5211637841E+01 1.1882141627E+01 3.5648345857E-01 7.7555509813E+00 7.9762570829E+00 @@ -828,98 +914,112 @@ Al - Si: 4.6669362147E+00 7.9723416735E+00 1.1875945357E+01 1.1813814315E+01 1.1721488505E+01 1.1610553170E+01 7.9355018322E+00 :V: - -9.2511206743E-05 4.7122633964E-04 2.9310232730E-04 - 1.8099587354E-04 -3.4773812922E-05 2.8626473091E-04 - 2.4773483705E-04 -1.9933662950E-04 -3.2680243096E-04 - -1.1123941344E-04 -4.6213499482E-05 -1.8967461851E-04 - 1.8439690444E-04 2.4504835335E-04 -3.4479185225E-05 - -1.7063048912E-04 3.0658559099E-04 -3.5503568691E-05 - -4.2499937873E-04 -3.0883147168E-04 2.0348816184E-04 - 1.8243601697E-05 1.3972991090E-04 2.4632284141E-04 - -2.8359563914E-05 -2.6943732748E-04 -2.4952023727E-06 - -1.2417500218E-04 1.2133830178E-05 -2.2530405443E-04 - 3.9812705384E-05 6.7141585319E-05 -2.1891160644E-04 + -9.2511206745E-05 4.7122633964E-04 2.9310232730E-04 + 1.8099587354E-04 -3.4773812919E-05 2.8626473091E-04 + 2.4773483705E-04 -1.9933662949E-04 -3.2680243096E-04 + -1.1123941344E-04 -4.6213499478E-05 -1.8967461851E-04 + 1.8439690443E-04 2.4504835335E-04 -3.4479185225E-05 + -1.7063048912E-04 3.0658559098E-04 -3.5503568689E-05 + -4.2499937873E-04 -3.0883147167E-04 2.0348816184E-04 + 1.8243601696E-05 1.3972991090E-04 2.4632284141E-04 + -2.8359563913E-05 -2.6943732748E-04 -2.4952023736E-06 + -1.2417500218E-04 1.2133830176E-05 -2.2530405443E-04 + 3.9812705384E-05 6.7141585319E-05 -2.1891160643E-04 1.5743689305E-04 -2.5407664282E-04 2.9351414354E-04 - 3.4895181877E-04 4.3157339044E-05 2.6821862365E-04 - 4.5152991514E-04 2.1506266045E-04 -2.7685646779E-05 + 3.4895181877E-04 4.3157339043E-05 2.6821862365E-04 + 4.5152991514E-04 2.1506266045E-04 -2.7685646781E-05 -3.7968873371E-04 3.6777839771E-04 -2.0083084211E-04 - 1.2863394471E-06 -5.5028724565E-04 -1.4812056312E-05 + 1.2863394534E-06 -5.5028724565E-04 -1.4812056311E-05 2.0502985798E-04 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5.6547105272E-04 + 8.2894953974E-04 :MIND: Al - Al: 4.8760008281E+00 Si - Si: 4.7133388344E+00 Al - Si: 4.6526111656E+00 :MDSTEP: 38 -:MDTM: 1.28 +:MDTM: 1.53 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.67612176258 +:TIO: 1122.67612175204 :TEN: -3.2411413328E+00 :KEN: 5.1663007245E-03 :KENIG: 5.3329555866E-03 :FEN: -3.2463076335E+00 :UEN: -3.2455848673E+00 :TSEN: -7.2276624241E-04 -:NPT_NP_HAMIL: -2.2559339958E-05 +:NPT_NP_HAMIL: -2.2559339983E-05 :R: 3.4635812044E-01 4.9300997497E-01 2.9003464462E-01 3.9598149603E+00 1.5436678758E+01 4.1895872572E+00 @@ -931,7 +1031,7 @@ Al - Si: 4.6526111656E+00 1.1622065401E+01 7.8666602335E+00 4.1137267332E+00 5.6724615842E-01 1.5216403182E+01 7.8008729140E+00 3.6399255463E+00 3.6476773391E-02 1.1260658364E+01 - 7.7604401437E+00 6.2667376437E-02 7.8220160321E+00 + 7.7604401437E+00 6.2667376438E-02 7.8220160321E+00 1.1701536310E+01 1.5224088527E+01 1.1903990688E+01 3.6545103461E-01 7.7661782060E+00 7.9927316896E+00 4.3506633586E+00 7.9871393496E+00 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-1.5784792332E-01 -8.9611599957E-01 + -1.0827582365E+00 -3.8578756850E-02 5.6571621247E-02 + -3.8578756850E-02 -6.3238712115E-01 -1.5784792332E-01 + 5.6571621247E-02 -1.5784792332E-01 -8.9611599955E-01 :STRESS: - -1.1707345042E+00 -5.0187434153E-01 1.6605532587E+00 - -5.0187434153E-01 1.5555869977E+00 5.7617894224E-02 - 1.6605532587E+00 5.7617894224E-02 2.0655632287E-01 -:PRESIO: 8.7042045241E-01 -:PRES: -1.9713627211E-01 + -1.1707345041E+00 -5.0187434152E-01 1.6605532588E+00 + -5.0187434152E-01 1.5555869977E+00 5.7617894222E-02 + 1.6605532588E+00 5.7617894222E-02 2.0655632287E-01 +:PRESIO: 8.7042045239E-01 +:PRES: -1.9713627214E-01 :PRESIG: 9.0308896258E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1211079598E+03 1.5007320790E+00 +:TENST: -3.2410759006E+00 5.1784345924E-05 +:KENST: 5.1590843990E-03 6.9060284423E-06 +:FENST: -3.2462349850E+00 5.1911881679E-05 +:UENST: -3.2454985449E+00 6.4858686783E-05 +:TSENST: -7.3644017214E-04 1.3160094786E-05 +:AVGV: + 3.9134243599E-04 + 4.5222578569E-04 +:MAXV: + 5.5819829454E-04 + 8.3192378030E-04 :MIND: Al - Al: 4.8790502908E+00 Si - Si: 4.7099948443E+00 Al - Si: 4.6386596917E+00 :MDSTEP: 39 -:MDTM: 1.36 +:MDTM: 1.34 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.33023281922 +:TIO: 1121.33023280143 :TEN: -3.2411635607E+00 -:KEN: 5.1601072491E-03 -:KENIG: 5.3265623216E-03 +:KEN: 5.1601072490E-03 +:KENIG: 5.3265623215E-03 :FEN: -3.2463236679E+00 :UEN: -3.2456002029E+00 :TSEN: -7.2346504566E-04 -:NPT_NP_HAMIL: -2.1263574069E-05 +:NPT_NP_HAMIL: -2.1263574061E-05 :R: 3.4449909799E-01 5.0510855194E-01 2.9759275758E-01 3.9694054455E+00 1.5454764344E+01 4.2016219978E+00 @@ -1056,7 +1170,7 @@ Al - Si: 4.6386596917E+00 7.2463179496E+00 7.4080865058E+00 1.9946101208E-01 1.1636840035E+01 7.8798264960E+00 4.1249131248E+00 5.6658761544E-01 1.5228385155E+01 7.8101143127E+00 - 3.6417548128E+00 3.6637291387E-02 1.1269495960E+01 + 3.6417548128E+00 3.6637291386E-02 1.1269495960E+01 7.7710069743E+00 6.4459370766E-02 7.8263356167E+00 1.1720074382E+01 1.5236503586E+01 1.1925728277E+01 3.7428275193E-01 7.7767780909E+00 8.0091751116E+00 @@ -1080,98 +1194,112 @@ Al - Si: 4.6386596917E+00 8.0120256823E+00 1.1920150000E+01 1.1850110467E+01 1.1755336097E+01 1.1639613576E+01 7.9708212525E+00 :V: - -9.1967321062E-05 4.6272906961E-04 2.8995941108E-04 - 1.9037792976E-04 -3.4932335280E-05 2.7742765985E-04 + -9.1967321063E-05 4.6272906961E-04 2.8995941108E-04 + 1.9037792975E-04 -3.4932335278E-05 2.7742765985E-04 2.2106581436E-04 -1.8764996657E-04 -3.3183812383E-04 - -9.8962596435E-05 -4.7019124667E-05 -1.7683626964E-04 - 1.8132700003E-04 2.3733913540E-04 -3.5050755048E-05 - -1.7262948211E-04 3.0445411303E-04 -3.6614812323E-05 - -4.1139463405E-04 -3.0196175666E-04 1.9951563815E-04 - 2.0331843577E-05 1.4121662260E-04 2.4702233285E-04 - -5.4553977709E-05 -2.6978058570E-04 -1.3549960334E-05 - -1.0628290408E-04 4.6594613995E-06 -2.0083349170E-04 + -9.8962596432E-05 -4.7019124664E-05 -1.7683626964E-04 + 1.8132700003E-04 2.3733913540E-04 -3.5050755047E-05 + -1.7262948211E-04 3.0445411303E-04 -3.6614812321E-05 + -4.1139463404E-04 -3.0196175666E-04 1.9951563816E-04 + 2.0331843576E-05 1.4121662260E-04 2.4702233285E-04 + -5.4553977708E-05 -2.6978058570E-04 -1.3549960335E-05 + -1.0628290407E-04 4.6594613975E-06 -2.0083349170E-04 4.1811840378E-05 6.9049527842E-05 -2.1275187470E-04 - 1.6792284792E-04 -2.5272405243E-04 2.8673052566E-04 + 1.6792284792E-04 -2.5272405243E-04 2.8673052565E-04 3.3750786624E-04 4.2858991795E-05 2.6692603944E-04 - 4.4463292360E-04 2.0921608900E-04 -2.2032582233E-05 + 4.4463292360E-04 2.0921608900E-04 -2.2032582235E-05 -3.6316233736E-04 3.5765003131E-04 -2.0403338428E-04 - 2.6741039045E-06 -5.4396617362E-04 -1.1376569103E-05 - 2.1617544442E-04 1.0010385542E-04 9.7962197538E-05 + 2.6741039107E-06 -5.4396617362E-04 -1.1376569103E-05 + 2.1617544442E-04 1.0010385542E-04 9.7962197539E-05 -2.1954219388E-04 4.7467312378E-05 1.3202150702E-04 2.4082050773E-04 -3.0781554493E-04 -6.9804364367E-04 - -3.7183652103E-04 6.9906506398E-05 -1.9409850296E-04 + -3.7183652103E-04 6.9906506397E-05 -1.9409850296E-04 2.3778231804E-04 -1.4935334066E-04 1.0837900491E-04 - -2.9830433248E-04 6.3651976398E-05 1.3480731395E-04 + -2.9830433248E-04 6.3651976399E-05 1.3480731395E-04 2.5084221930E-04 2.1336052199E-04 -1.6069245073E-04 - -8.1574463873E-04 -5.0804721831E-06 1.7516261009E-04 - 2.0490388731E-04 -1.3677534662E-04 -4.8289304911E-04 + -8.1574463873E-04 -5.0804721821E-06 1.7516261009E-04 + 2.0490388731E-04 -1.3677534661E-04 -4.8289304910E-04 -1.3187121516E-04 -1.8573364271E-04 4.6853962227E-04 - 4.6517117508E-04 -7.8983749517E-05 -1.9661913423E-05 - -2.2800970732E-04 1.2969323200E-04 2.9359258166E-04 + 4.6517117508E-04 -7.8983749518E-05 -1.9661913423E-05 + -2.2800970731E-04 1.2969323200E-04 2.9359258166E-04 1.0150939892E-04 6.1029865807E-05 -1.5296287046E-04 -4.5442719455E-04 -3.1480005560E-04 -4.7374469500E-04 4.0567199416E-04 3.0073125331E-04 1.4266351262E-04 - 1.0028874197E-04 8.9684471817E-06 3.1898247275E-04 + 1.0028874197E-04 8.9684471809E-06 3.1898247274E-04 :F: - 2.2826679185E-04 -5.8515706554E-03 -1.6487757381E-03 - 1.0028699641E-02 -4.2445089106E-04 -7.4008687987E-03 + 2.2826679189E-04 -5.8515706556E-03 -1.6487757383E-03 + 1.0028699641E-02 -4.2445089098E-04 -7.4008687985E-03 -2.6293585918E-02 1.1621230047E-02 -6.5428593311E-03 - 1.1687037369E-02 -9.6945968335E-04 1.1991958919E-02 - -1.9904696886E-03 -6.2949557198E-03 -8.6117986493E-04 - -2.6108763797E-03 -9.4613545344E-04 -1.6194771277E-03 - 1.1269703055E-02 5.1360182631E-03 -3.2849129003E-03 - 2.4346697464E-03 2.3334577962E-03 2.4788882002E-03 - -2.6203263147E-02 -1.9189896236E-03 -1.1024342737E-02 - 1.7301761782E-02 -7.8098526596E-03 2.3741801382E-02 - 2.3482121393E-03 2.4998654253E-03 5.2437743713E-03 - 1.1821594675E-02 -1.1224750244E-05 -5.5676936554E-03 - -1.0389851555E-02 -6.5033668919E-04 1.1449735475E-04 - -4.2748739377E-03 -4.4169957648E-03 5.7831208840E-03 - 1.4786503508E-02 -8.2554532292E-03 -4.6730856455E-03 - 1.8941791484E-03 4.0370779382E-03 3.4834854812E-03 - 1.2966329896E-02 -3.1968296315E-04 -5.1913304997E-03 - -8.7665946001E-03 2.0630270347E-03 9.5901427655E-03 - 1.5597194334E-03 -5.6074437829E-03 -1.1258822728E-02 - -1.9019151800E-02 1.1236578881E-02 3.9720939441E-03 - 1.4961727692E-02 -2.3849968306E-03 2.1267775145E-03 - 2.2409396547E-03 2.1574451810E-03 1.4352511074E-02 - -1.5451825976E-03 -3.1891724043E-03 -1.1484265632E-02 - -7.9112405278E-03 -5.4539167023E-03 4.5730917097E-03 - -2.0818593806E-03 4.0333548413E-03 -9.6654028520E-03 - -8.5923871530E-03 2.4091643612E-03 4.8702687108E-04 - 1.1799276977E-02 -1.5109077189E-03 -3.2859171177E-03 - -3.0841438318E-03 -6.1466266631E-03 9.5855641870E-03 - 9.3703063422E-03 7.3017854168E-03 -1.0707169166E-02 - -2.4172479925E-02 1.0744223722E-02 -8.8648889057E-04 - 1.0212956539E-02 -4.3685772490E-04 -9.7649158444E-03 - 2.4076049710E-05 -2.9741989980E-03 7.3427738708E-03 + 1.1687037369E-02 -9.6945968325E-04 1.1991958920E-02 + -1.9904696884E-03 -6.2949557198E-03 -8.6117986506E-04 + -2.6108763800E-03 -9.4613545336E-04 -1.6194771277E-03 + 1.1269703055E-02 5.1360182630E-03 -3.2849129005E-03 + 2.4346697467E-03 2.3334577961E-03 2.4788882005E-03 + -2.6203263147E-02 -1.9189896235E-03 -1.1024342737E-02 + 1.7301761782E-02 -7.8098526593E-03 2.3741801382E-02 + 2.3482121390E-03 2.4998654253E-03 5.2437743714E-03 + 1.1821594676E-02 -1.1224750275E-05 -5.5676936555E-03 + -1.0389851555E-02 -6.5033668937E-04 1.1449735480E-04 + -4.2748739379E-03 -4.4169957649E-03 5.7831208840E-03 + 1.4786503507E-02 -8.2554532290E-03 -4.6730856452E-03 + 1.8941791486E-03 4.0370779382E-03 3.4834854811E-03 + 1.2966329896E-02 -3.1968296323E-04 -5.1913304993E-03 + -8.7665946001E-03 2.0630270348E-03 9.5901427654E-03 + 1.5597194331E-03 -5.6074437831E-03 -1.1258822728E-02 + -1.9019151799E-02 1.1236578881E-02 3.9720939438E-03 + 1.4961727692E-02 -2.3849968304E-03 2.1267775148E-03 + 2.2409396542E-03 2.1574451810E-03 1.4352511074E-02 + -1.5451825979E-03 -3.1891724042E-03 -1.1484265632E-02 + -7.9112405272E-03 -5.4539167022E-03 4.5730917096E-03 + -2.0818593805E-03 4.0333548413E-03 -9.6654028519E-03 + -8.5923871536E-03 2.4091643610E-03 4.8702687106E-04 + 1.1799276977E-02 -1.5109077189E-03 -3.2859171178E-03 + -3.0841438311E-03 -6.1466266630E-03 9.5855641872E-03 + 9.3703063422E-03 7.3017854169E-03 -1.0707169166E-02 + -2.4172479925E-02 1.0744223722E-02 -8.8648889070E-04 + 1.0212956539E-02 -4.3685772504E-04 -9.7649158448E-03 + 2.4076049928E-05 -2.9741989981E-03 7.3427738708E-03 :LATVEC_SCALE: 1.5494735713E+01 1.5494735713E+01 1.5494735713E+01 :STRIO: - -1.0832223028E+00 -4.0333039104E-02 5.8288383766E-02 - -4.0333039104E-02 -6.2071633964E-01 -1.5565225930E-01 - 5.8288383766E-02 -1.5565225930E-01 -8.9397488881E-01 + -1.0832223028E+00 -4.0333039102E-02 5.8288383765E-02 + -4.0333039102E-02 -6.2071633964E-01 -1.5565225930E-01 + 5.8288383765E-02 -1.5565225930E-01 -8.9397488880E-01 :STRESS: -1.0313085889E+00 -5.1797432759E-01 1.6656384166E+00 - -5.1797432759E-01 1.6002328125E+00 6.0956560336E-02 - 1.6656384166E+00 6.0956560336E-02 3.1634838868E-01 -:PRESIO: 8.6597117709E-01 -:PRES: -2.9509087076E-01 -:PRESIG: 8.9869199742E-01 + -5.1797432759E-01 1.6002328126E+00 6.0956560338E-02 + 1.6656384166E+00 6.0956560338E-02 3.1634838870E-01 +:PRESIO: 8.6597117708E-01 +:PRES: -2.9509087080E-01 +:PRESIG: 8.9869199741E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1211326568E+03 1.4166270583E+00 +:TENST: -3.2410856406E+00 5.6058905146E-05 +:KENST: 5.1591980490E-03 6.5189962239E-06 +:FENST: -3.2462448387E+00 5.6322052829E-05 +:UENST: -3.2455098402E+00 6.8992176787E-05 +:TSENST: -7.3499849142E-04 1.3060341477E-05 +:AVGV: + 3.8699255226E-04 + 4.5552377708E-04 +:MAXV: + 5.5376225953E-04 + 8.3435428133E-04 :MIND: Al - Al: 4.8825877655E+00 Si - Si: 4.7064603579E+00 Al - Si: 4.6251096889E+00 :MDSTEP: 40 -:MDTM: 1.32 +:MDTM: 1.39 +:TWIST: 0 :TEL: 1120 -:TIO: 1119.76317117532 +:TIO: 1119.76317116521 :TEN: -3.2411855969E+00 :KEN: 5.1528959870E-03 :KENIG: 5.3191184382E-03 :FEN: -3.2463384929E+00 :UEN: -3.2456130177E+00 :TSEN: -7.2547527779E-04 -:NPT_NP_HAMIL: -2.0023298669E-05 +:NPT_NP_HAMIL: -2.0023298671E-05 :R: 3.4264406488E-01 5.1711782970E-01 3.0512021818E-01 3.9790970191E+00 1.5472773466E+01 4.2135363430E+00 @@ -1206,83 +1334,96 @@ Al - Si: 4.6251096889E+00 8.0319876042E+00 1.1942158158E+01 1.1868004530E+01 1.1772181950E+01 1.1654019361E+01 7.9885504178E+00 :V: - -9.1651034316E-05 4.5877101985E-04 2.8849467265E-04 - 1.9500761470E-04 -3.5069421440E-05 2.7309580406E-04 + -9.1651034318E-05 4.5877101985E-04 2.8849467265E-04 + 1.9500761470E-04 -3.5069421437E-05 2.7309580406E-04 2.0735022052E-04 -1.8139096726E-04 -3.3440385389E-04 - -9.2864716703E-05 -4.7403998282E-05 -1.7041439566E-04 - 1.7992823157E-04 2.3365159450E-04 -3.5407352229E-05 - -1.7356524753E-04 3.0331121165E-04 -3.7349573736E-05 - -4.0482250446E-04 -2.9871588462E-04 1.9742564599E-04 - 2.1512487000E-05 1.4208158330E-04 2.4772875079E-04 - -6.7620481804E-05 -2.7015540890E-04 -1.9067944599E-05 - -9.7343555330E-05 7.1918940365E-07 -1.8844631566E-04 - 4.2901933128E-05 7.0156281901E-05 -2.0964715716E-04 + -9.2864716701E-05 -4.7403998279E-05 -1.7041439566E-04 + 1.7992823157E-04 2.3365159449E-04 -3.5407352229E-05 + -1.7356524753E-04 3.0331121164E-04 -3.7349573734E-05 + -4.0482250447E-04 -2.9871588462E-04 1.9742564599E-04 + 2.1512486999E-05 1.4208158330E-04 2.4772875079E-04 + -6.7620481803E-05 -2.7015540890E-04 -1.9067944600E-05 + -9.7343555329E-05 7.1918940189E-07 -1.8844631566E-04 + 4.2901933128E-05 7.0156281902E-05 -2.0964715716E-04 1.7350393104E-04 -2.5217620753E-04 2.8330078437E-04 3.3154031490E-04 4.2437864035E-05 2.6639905937E-04 - 4.4150793034E-04 2.0653516603E-04 -1.9074151397E-05 - -3.5492612053E-04 3.5271243648E-04 -2.0593811487E-04 - 3.6214345072E-06 -5.4074329314E-04 -9.5986966329E-06 - 2.2197053777E-04 9.9730067024E-05 9.5237913209E-05 + 4.4150793034E-04 2.0653516604E-04 -1.9074151399E-05 + -3.5492612054E-04 3.5271243648E-04 -2.0593811487E-04 + 3.6214345136E-06 -5.4074329314E-04 -9.5986966329E-06 + 2.2197053777E-04 9.9730067024E-05 9.5237913211E-05 -2.2329956165E-04 4.8360719258E-05 1.3636869710E-04 2.4104712702E-04 -3.0985230043E-04 -7.0195790249E-04 - -3.8021692186E-04 7.5185700765E-05 -1.9175310658E-04 - 2.4449476026E-04 -1.5017926149E-04 1.0916982851E-04 - -2.9656763631E-04 6.4555583315E-05 1.4145075842E-04 + -3.8021692186E-04 7.5185700764E-05 -1.9175310658E-04 + 2.4449476027E-04 -1.5017926149E-04 1.0916982851E-04 + -2.9656763631E-04 6.4555583316E-05 1.4145075842E-04 2.4954583246E-04 2.1135144123E-04 -1.6589255748E-04 - -8.1778273881E-04 -7.7060284277E-06 1.7698983504E-04 + -8.1778273881E-04 -7.7060284267E-06 1.7698983504E-04 2.0344865535E-04 -1.3452587780E-04 -4.8650817630E-04 -1.3573637182E-04 -1.8416216088E-04 4.6774892104E-04 - 4.6985673149E-04 -7.9541211172E-05 -2.1207420477E-05 - -2.2900136302E-04 1.2643761757E-04 2.9758369985E-04 + 4.6985673149E-04 -7.9541211174E-05 -2.1207420477E-05 + -2.2900136301E-04 1.2643761757E-04 2.9758369985E-04 1.0581713447E-04 6.4426234465E-05 -1.5780422041E-04 - -4.6511807694E-04 -3.0891633956E-04 -4.7313571306E-04 + -4.6511807695E-04 -3.0891633957E-04 -4.7313571305E-04 4.0972095747E-04 2.9986142103E-04 1.3763023857E-04 - 1.0008073812E-04 7.5109358780E-06 3.2183371265E-04 + 1.0008073813E-04 7.5109358771E-06 3.2183371265E-04 :F: 3.2227406432E-04 -5.7092995542E-03 -1.6743068895E-03 - 9.8400678887E-03 -4.8125024335E-04 -7.4541858787E-03 + 9.8400678887E-03 -4.8125024325E-04 -7.4541858788E-03 -2.6955891116E-02 1.2318178600E-02 -6.4153264972E-03 - 1.1671173366E-02 -9.1932888409E-04 1.2094996369E-02 + 1.1671173366E-02 -9.1932888404E-04 1.2094996369E-02 -1.8937428065E-03 -6.2170026284E-03 -9.4214405251E-04 - -2.4116856331E-03 -1.2569517383E-03 -1.8380568562E-03 - 1.1216397190E-02 5.0411974244E-03 -3.5298036971E-03 - 2.6080860675E-03 2.4247859772E-03 2.8183351094E-03 - -2.6135943331E-02 -2.0230235349E-03 -1.0988839542E-02 + -2.4116856332E-03 -1.2569517384E-03 -1.8380568562E-03 + 1.1216397190E-02 5.0411974243E-03 -3.5298036971E-03 + 2.6080860676E-03 2.4247859772E-03 2.8183351094E-03 + -2.6135943331E-02 -2.0230235348E-03 -1.0988839542E-02 1.7352880886E-02 -8.0732404293E-03 2.4062723883E-02 - 2.4733336262E-03 2.6649837441E-03 5.3995693787E-03 - 1.2201228445E-02 -2.8943701468E-05 -5.7768263138E-03 - -1.0930655649E-02 -1.0762587972E-03 1.3647180737E-04 - -4.1243572664E-03 -4.2133098901E-03 5.9480402610E-03 - 1.4949302579E-02 -8.2772005088E-03 -4.9709378267E-03 - 2.2444019782E-03 4.4407459011E-03 3.5867668522E-03 - 1.3180658943E-02 -2.3076304256E-04 -5.3411943071E-03 - -9.0242379836E-03 2.1538225441E-03 9.4688617823E-03 - 1.7714941727E-03 -5.6504449910E-03 -1.1187728240E-02 - -1.9055932349E-02 1.1086158168E-02 4.2637285824E-03 + 2.4733336263E-03 2.6649837442E-03 5.3995693787E-03 + 1.2201228445E-02 -2.8943701446E-05 -5.7768263138E-03 + -1.0930655649E-02 -1.0762587972E-03 1.3647180729E-04 + -4.1243572664E-03 -4.2133098902E-03 5.9480402611E-03 + 1.4949302579E-02 -8.2772005089E-03 -4.9709378267E-03 + 2.2444019782E-03 4.4407459011E-03 3.5867668523E-03 + 1.3180658943E-02 -2.3076304259E-04 -5.3411943071E-03 + -9.0242379835E-03 2.1538225439E-03 9.4688617824E-03 + 1.7714941726E-03 -5.6504449910E-03 -1.1187728240E-02 + -1.9055932348E-02 1.1086158168E-02 4.2637285825E-03 1.4321179579E-02 -2.2175203065E-03 2.0145759087E-03 - 2.2965508447E-03 2.3038207339E-03 1.4300740895E-02 + 2.2965508446E-03 2.3038207339E-03 1.4300740895E-02 -1.7981205981E-03 -3.2769947885E-03 -1.1067640234E-02 - -6.9965899687E-03 -6.0972175355E-03 4.5844952308E-03 - -2.4306650854E-03 3.9842462577E-03 -9.4537357530E-03 - -8.4387398562E-03 2.7517548691E-03 -9.2802546402E-05 - 1.1500195762E-02 -1.8492998533E-03 -3.2319857693E-03 - -3.1736358489E-03 -6.3923084637E-03 9.2164929836E-03 - 9.4573455303E-03 7.3435671838E-03 -1.0630753066E-02 - -2.3844479802E-02 1.1199802346E-02 -4.9954911473E-04 - 9.5273925254E-03 -5.9570706066E-04 -9.9946636467E-03 - 2.8071384381E-04 -3.1269977989E-03 7.1946811866E-03 + -6.9965899685E-03 -6.0972175354E-03 4.5844952308E-03 + -2.4306650854E-03 3.9842462577E-03 -9.4537357529E-03 + -8.4387398563E-03 2.7517548691E-03 -9.2802546569E-05 + 1.1500195762E-02 -1.8492998532E-03 -3.2319857693E-03 + -3.1736358489E-03 -6.3923084637E-03 9.2164929835E-03 + 9.4573455302E-03 7.3435671838E-03 -1.0630753066E-02 + -2.3844479802E-02 1.1199802346E-02 -4.9954911474E-04 + 9.5273925253E-03 -5.9570706068E-04 -9.9946636467E-03 + 2.8071384397E-04 -3.1269977988E-03 7.1946811865E-03 :LATVEC_SCALE: 1.5513664511E+01 1.5513664511E+01 1.5513664511E+01 :STRIO: - -1.0848689885E+00 -4.1963928121E-02 5.9879151435E-02 - -4.1963928121E-02 -6.0974202060E-01 -1.5347261018E-01 + -1.0848689885E+00 -4.1963928120E-02 5.9879151435E-02 + -4.1963928120E-02 -6.0974202060E-01 -1.5347261018E-01 5.9879151435E-02 -1.5347261018E-01 -8.9265709315E-01 :STRESS: - -8.9649559037E-01 -5.3415135859E-01 1.6687139584E+00 - -5.3415135859E-01 1.6425263299E+00 6.4351991645E-02 - 1.6687139584E+00 6.4351991645E-02 4.0943180250E-01 -:PRESIO: 8.6242270074E-01 -:PRES: -3.8515418068E-01 -:PRESIG: 8.9415509461E-01 + -8.9649559024E-01 -5.3415135859E-01 1.6687139584E+00 + -5.3415135859E-01 1.6425263301E+00 6.4351991650E-02 + 1.6687139584E+00 6.4351991650E-02 4.0943180264E-01 +:PRESIO: 8.6242270075E-01 +:PRES: -3.8515418082E-01 +:PRESIG: 8.9415509460E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1209957082E+03 1.4053267158E+00 +:TENST: -3.2410956363E+00 6.1053721670E-05 +:KENST: 5.1585678428E-03 6.4669946130E-06 +:FENST: -3.2462542041E+00 6.0368501126E-05 +:UENST: -3.2455201579E+00 7.2401857939E-05 +:TSENST: -7.3404617006E-04 1.2715247200E-05 +:AVGV: + 3.8288048065E-04 + 4.5894985142E-04 +:MAXV: + 5.4963618594E-04 + 8.3675169105E-04 :MIND: Al - Al: 4.8866079902E+00 Si - Si: 4.7027312916E+00 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout index 500ab6fa..456a3aec 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout @@ -2,7 +2,7 @@ * SPARC (version Sept 20, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:15:35 2023 * +* Start time: Wed Sep 20 20:07:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -32,6 +32,8 @@ MD_NSTEP: 10 ION_VEL_DSTR: 2 ION_VEL_DSTR_RAND: 0 ION_TEMP: 1120 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 123 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.1 TARGET_PRESSURE: 0 GPa @@ -122,26 +124,26 @@ Mesh spacing : 0.306481 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2329884583E+00 1.303E-01 0.580 -2 -3.2420456033E+00 4.122E-02 0.165 -3 -3.2448528248E+00 2.104E-02 0.135 -4 -3.2456714996E+00 1.082E-02 0.139 -5 -3.2459560392E+00 4.893E-03 0.131 -6 -3.2460620616E+00 3.271E-03 0.129 -7 -3.2460991264E+00 1.637E-03 0.136 -8 -3.2461119762E+00 5.210E-04 0.136 -9 -3.2461164649E+00 5.307E-04 0.135 -10 -3.2461178716E+00 1.518E-04 0.132 -11 -3.2461183330E+00 5.676E-05 0.124 -12 -3.2461184828E+00 8.971E-05 0.131 -13 -3.2461185286E+00 2.170E-05 0.129 -14 -3.2461185436E+00 2.081E-05 0.123 -15 -3.2461185491E+00 5.810E-06 0.129 -16 -3.2461185510E+00 9.885E-06 0.126 -17 -3.2461185511E+00 2.463E-06 0.126 -18 -3.2461185514E+00 8.270E-07 0.128 -19 -3.2461185516E+00 2.430E-06 0.125 -20 -3.2461185516E+00 2.941E-07 0.126 +1 -3.2329884583E+00 1.303E-01 0.560 +2 -3.2420456033E+00 4.122E-02 0.171 +3 -3.2448528248E+00 2.104E-02 0.139 +4 -3.2456714996E+00 1.082E-02 0.142 +5 -3.2459560392E+00 4.893E-03 0.135 +6 -3.2460620616E+00 3.271E-03 0.140 +7 -3.2460991264E+00 1.637E-03 0.133 +8 -3.2461119762E+00 5.210E-04 0.139 +9 -3.2461164649E+00 5.307E-04 0.133 +10 -3.2461178716E+00 1.518E-04 0.131 +11 -3.2461183330E+00 5.676E-05 0.131 +12 -3.2461184828E+00 8.971E-05 0.134 +13 -3.2461185286E+00 2.170E-05 0.131 +14 -3.2461185436E+00 2.081E-05 0.131 +15 -3.2461185491E+00 5.810E-06 0.154 +16 -3.2461185510E+00 9.885E-06 0.134 +17 -3.2461185511E+00 2.463E-06 0.125 +18 -3.2461185514E+00 8.270E-07 0.124 +19 -3.2461185516E+00 2.430E-06 0.130 +20 -3.2461185516E+00 2.941E-07 0.121 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -154,16 +156,16 @@ Self and correction energy : -1.6501175676E+02 (Ha) -Entropy*kb*T : -2.4745101330E-02 (Ha) Fermi level : 1.9816330908E-01 (Ha) RMS force : 1.3263430648E-02 (Ha/Bohr) -Maximum force : 2.6870513145E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) -Pressure : 8.4126053965E-01 (GPa) +Maximum force : 2.6870513143E-02 (Ha/Bohr) +Time for force calculation : 0.051 (sec) +Pressure : 8.4126053964E-01 (GPa) Maximum stress : 2.4739868637E+00 (GPa) -Time for stress calculation : 0.090 (sec) -MD step time : 3.303 (sec) +Time for stress calculation : 0.099 (sec) +MD step time : 3.376 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3426707392451 15.3426707392451 15.3426707392451 +LATVEC_SCALE: 15.3426707392452 15.3426707392452 15.3426707392452 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -173,16 +175,16 @@ Mesh spacing : 0.306853 (Bohr) Self Consistent Field (SCF#31) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462196308E+00 1.451E-02 0.138 -2 -3.2461528473E+00 5.005E-03 0.139 -3 -3.2461498165E+00 1.790E-03 0.131 -4 -3.2461493149E+00 8.217E-04 0.131 -5 -3.2461491748E+00 1.014E-04 0.130 +1 -3.2462196308E+00 1.451E-02 0.150 +2 -3.2461528473E+00 5.005E-03 0.136 +3 -3.2461498165E+00 1.790E-03 0.133 +4 -3.2461493149E+00 8.217E-04 0.134 +5 -3.2461491748E+00 1.014E-04 0.128 6 -3.2461491734E+00 2.620E-05 0.130 -7 -3.2461491718E+00 8.740E-06 0.124 -8 -3.2461491736E+00 3.340E-06 0.126 -9 -3.2461491726E+00 1.045E-06 0.121 -10 -3.2461491729E+00 3.450E-07 0.123 +7 -3.2461491718E+00 8.740E-06 0.127 +8 -3.2461491736E+00 3.340E-06 0.127 +9 -3.2461491726E+00 1.045E-06 0.140 +10 -3.2461491729E+00 3.450E-07 0.122 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -190,17 +192,17 @@ Total number of SCF: 10 Free energy per atom : -3.2461491729E+00 (Ha/atom) Total free energy : -1.0387677353E+02 (Ha) Band structure energy : 4.3352919496E+00 (Ha) -Exchange correlation energy : -4.1721791269E+01 (Ha) +Exchange correlation energy : -4.1721791268E+01 (Ha) Self and correction energy : -1.6501175039E+02 (Ha) -Entropy*kb*T : -2.4364568277E-02 (Ha) Fermi level : 1.9705647038E-01 (Ha) RMS force : 1.3319639156E-02 (Ha/Bohr) -Maximum force : 2.7238362918E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 6.9170912408E-01 (GPa) -Maximum stress : 2.2928032066E+00 (GPa) -Time for stress calculation : 0.087 (sec) -MD step time : 1.472 (sec) +Maximum force : 2.7238362919E-02 (Ha/Bohr) +Time for force calculation : 0.051 (sec) +Pressure : 6.9170912384E-01 (GPa) +Maximum stress : 2.2928032063E+00 (GPa) +Time for stress calculation : 0.085 (sec) +MD step time : 1.505 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -214,16 +216,16 @@ Mesh spacing : 0.30723 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462485229E+00 1.455E-02 0.139 -2 -3.2461812183E+00 4.940E-03 0.159 -3 -3.2461783114E+00 1.712E-03 0.130 -4 -3.2461778766E+00 8.167E-04 0.127 -5 -3.2461777383E+00 1.026E-04 0.131 -6 -3.2461777369E+00 2.691E-05 0.130 -7 -3.2461777352E+00 8.745E-06 0.128 -8 -3.2461777371E+00 3.296E-06 0.120 -9 -3.2461777356E+00 1.026E-06 0.119 -10 -3.2461777363E+00 3.613E-07 0.123 +1 -3.2462485229E+00 1.455E-02 0.143 +2 -3.2461812183E+00 4.940E-03 0.169 +3 -3.2461783114E+00 1.712E-03 0.138 +4 -3.2461778766E+00 8.167E-04 0.135 +5 -3.2461777383E+00 1.026E-04 0.133 +6 -3.2461777369E+00 2.691E-05 0.133 +7 -3.2461777352E+00 8.745E-06 0.129 +8 -3.2461777371E+00 3.296E-06 0.133 +9 -3.2461777356E+00 1.026E-06 0.117 +10 -3.2461777363E+00 3.613E-07 0.127 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -236,12 +238,12 @@ Self and correction energy : -1.6501174359E+02 (Ha) -Entropy*kb*T : -2.4033079465E-02 (Ha) Fermi level : 1.9593673444E-01 (Ha) RMS force : 1.3368215470E-02 (Ha/Bohr) -Maximum force : 2.7562288854E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 5.4617759462E-01 (GPa) +Maximum force : 2.7562288853E-02 (Ha/Bohr) +Time for force calculation : 0.052 (sec) +Pressure : 5.4617759461E-01 (GPa) Maximum stress : 2.1163149961E+00 (GPa) Time for stress calculation : 0.088 (sec) -MD step time : 1.484 (sec) +MD step time : 1.533 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -255,15 +257,15 @@ Mesh spacing : 0.307608 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462026628E+00 1.088E-03 0.138 -2 -3.2462040963E+00 2.184E-04 0.127 -3 -3.2462041375E+00 8.900E-05 0.129 -4 -3.2462041413E+00 3.472E-05 0.130 -5 -3.2462041420E+00 1.699E-05 0.132 -6 -3.2462041421E+00 7.393E-06 0.128 -7 -3.2462041423E+00 2.768E-06 0.124 -8 -3.2462041424E+00 6.776E-07 0.122 -9 -3.2462041423E+00 3.087E-07 0.120 +1 -3.2462026628E+00 1.088E-03 0.136 +2 -3.2462040963E+00 2.184E-04 0.133 +3 -3.2462041375E+00 8.900E-05 0.136 +4 -3.2462041413E+00 3.472E-05 0.128 +5 -3.2462041420E+00 1.699E-05 0.133 +6 -3.2462041421E+00 7.393E-06 0.134 +7 -3.2462041423E+00 2.768E-06 0.155 +8 -3.2462041424E+00 6.776E-07 0.133 +9 -3.2462041423E+00 3.087E-07 0.131 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -277,11 +279,11 @@ Self and correction energy : -1.6501173641E+02 (Ha) Fermi level : 1.9480589222E-01 (Ha) RMS force : 1.3410238063E-02 (Ha/Bohr) Maximum force : 2.7840558457E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 4.0553881347E-01 (GPa) +Time for force calculation : 0.051 (sec) +Pressure : 4.0553881351E-01 (GPa) Maximum stress : 1.9448701209E+00 (GPa) Time for stress calculation : 0.085 (sec) -MD step time : 1.324 (sec) +MD step time : 1.393 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -295,15 +297,15 @@ Mesh spacing : 0.307989 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462258306E+00 1.863E-03 0.133 -2 -3.2462284370E+00 2.306E-04 0.124 -3 -3.2462284814E+00 1.002E-04 0.153 -4 -3.2462284842E+00 3.927E-05 0.132 -5 -3.2462284847E+00 2.156E-05 0.128 -6 -3.2462284847E+00 6.097E-06 0.123 -7 -3.2462284850E+00 2.768E-06 0.127 -8 -3.2462284850E+00 9.505E-07 0.120 -9 -3.2462284849E+00 2.650E-07 0.127 +1 -3.2462258306E+00 1.863E-03 0.132 +2 -3.2462284370E+00 2.306E-04 0.138 +3 -3.2462284814E+00 1.002E-04 0.132 +4 -3.2462284842E+00 3.927E-05 0.129 +5 -3.2462284847E+00 2.156E-05 0.127 +6 -3.2462284847E+00 6.097E-06 0.128 +7 -3.2462284850E+00 2.768E-06 0.131 +8 -3.2462284850E+00 9.505E-07 0.127 +9 -3.2462284849E+00 2.650E-07 0.128 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -317,15 +319,15 @@ Self and correction energy : -1.6501172928E+02 (Ha) Fermi level : 1.9366613286E-01 (Ha) RMS force : 1.3446800739E-02 (Ha/Bohr) Maximum force : 2.8071715314E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : 2.7073220393E-01 (GPa) -Maximum stress : 1.7788573122E+00 (GPa) -Time for stress calculation : 0.100 (sec) -MD step time : 1.354 (sec) +Time for force calculation : 0.051 (sec) +Pressure : 2.7073220385E-01 (GPa) +Maximum stress : 1.7788573121E+00 (GPa) +Time for stress calculation : 0.086 (sec) +MD step time : 1.344 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4185297446259 15.4185297446259 15.4185297446259 +LATVEC_SCALE: 15.4185297446258 15.4185297446258 15.4185297446258 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -335,15 +337,15 @@ Mesh spacing : 0.308371 (Bohr) Self Consistent Field (SCF#35) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462482756E+00 1.856E-03 0.138 -2 -3.2462508729E+00 2.274E-04 0.131 -3 -3.2462509170E+00 9.549E-05 0.128 -4 -3.2462509211E+00 3.530E-05 0.132 -5 -3.2462509215E+00 1.733E-05 0.119 -6 -3.2462509216E+00 6.930E-06 0.119 -7 -3.2462509220E+00 2.700E-06 0.126 -8 -3.2462509219E+00 7.427E-07 0.126 -9 -3.2462509221E+00 2.940E-07 0.122 +1 -3.2462482756E+00 1.856E-03 0.285 +2 -3.2462508729E+00 2.274E-04 0.140 +3 -3.2462509170E+00 9.549E-05 0.136 +4 -3.2462509211E+00 3.530E-05 0.131 +5 -3.2462509215E+00 1.733E-05 0.127 +6 -3.2462509216E+00 6.930E-06 0.124 +7 -3.2462509220E+00 2.700E-06 0.130 +8 -3.2462509219E+00 7.427E-07 0.125 +9 -3.2462509221E+00 2.940E-07 0.127 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -357,15 +359,15 @@ Self and correction energy : -1.6501172237E+02 (Ha) Fermi level : 1.9251972028E-01 (Ha) RMS force : 1.3479249429E-02 (Ha/Bohr) Maximum force : 2.8538599095E-02 (Ha/Bohr) -Time for force calculation : 0.055 (sec) -Pressure : 1.4259414110E-01 (GPa) -Maximum stress : 1.6315602025E+00 (GPa) +Time for force calculation : 0.063 (sec) +Pressure : 1.4259414088E-01 (GPa) +Maximum stress : 1.6315602026E+00 (GPa) Time for stress calculation : 0.085 (sec) -MD step time : 1.328 (sec) +MD step time : 1.509 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4376148879652 15.4376148879652 15.4376148879652 +LATVEC_SCALE: 15.4376148879649 15.4376148879649 15.4376148879649 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -375,15 +377,15 @@ Mesh spacing : 0.308752 (Bohr) Self Consistent Field (SCF#36) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462688058E+00 1.863E-03 0.134 +1 -3.2462688058E+00 1.863E-03 0.169 2 -3.2462714397E+00 2.349E-04 0.129 -3 -3.2462714833E+00 9.663E-05 0.153 -4 -3.2462714872E+00 3.532E-05 0.148 -5 -3.2462714878E+00 1.684E-05 0.131 -6 -3.2462714880E+00 7.018E-06 0.124 -7 -3.2462714883E+00 2.742E-06 0.125 -8 -3.2462714882E+00 7.662E-07 0.120 -9 -3.2462714884E+00 2.946E-07 0.119 +3 -3.2462714833E+00 9.663E-05 0.134 +4 -3.2462714872E+00 3.532E-05 0.132 +5 -3.2462714878E+00 1.684E-05 0.134 +6 -3.2462714880E+00 7.018E-06 0.128 +7 -3.2462714883E+00 2.742E-06 0.127 +8 -3.2462714882E+00 7.662E-07 0.126 +9 -3.2462714884E+00 2.946E-07 0.126 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -397,15 +399,15 @@ Self and correction energy : -1.6501171584E+02 (Ha) Fermi level : 1.9136868401E-01 (Ha) RMS force : 1.3509132290E-02 (Ha/Bohr) Maximum force : 2.9069373243E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 2.1755722878E-02 (GPa) -Maximum stress : 1.6436195738E+00 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 1.355 (sec) +Time for force calculation : 0.049 (sec) +Pressure : 2.1755722607E-02 (GPa) +Maximum stress : 1.6436195739E+00 (GPa) +Time for stress calculation : 0.082 (sec) +MD step time : 1.372 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566881472941 15.4566881472941 15.4566881472941 +LATVEC_SCALE: 15.4566881472937 15.4566881472937 15.4566881472937 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -415,15 +417,15 @@ Mesh spacing : 0.309134 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462875547E+00 1.882E-03 0.139 -2 -3.2462902525E+00 2.472E-04 0.128 -3 -3.2462902967E+00 1.070E-04 0.124 -4 -3.2462902993E+00 3.948E-05 0.128 -5 -3.2462902998E+00 1.966E-05 0.128 -6 -3.2462902999E+00 6.138E-06 0.122 -7 -3.2462903000E+00 3.042E-06 0.121 -8 -3.2462903002E+00 1.045E-06 0.119 -9 -3.2462903000E+00 2.739E-07 0.121 +1 -3.2462875547E+00 1.882E-03 0.140 +2 -3.2462902525E+00 2.472E-04 0.130 +3 -3.2462902967E+00 1.070E-04 0.134 +4 -3.2462902993E+00 3.948E-05 0.153 +5 -3.2462902998E+00 1.966E-05 0.130 +6 -3.2462902999E+00 6.138E-06 0.129 +7 -3.2462903000E+00 3.042E-06 0.137 +8 -3.2462903002E+00 1.045E-06 0.125 +9 -3.2462903000E+00 2.739E-07 0.125 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -437,15 +439,15 @@ Self and correction energy : -1.6501170990E+02 (Ha) Fermi level : 1.9021458186E-01 (Ha) RMS force : 1.3537974794E-02 (Ha/Bohr) Maximum force : 2.9557832141E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : -9.1495140231E-02 (GPa) +Time for force calculation : 0.284 (sec) +Pressure : -9.1495140299E-02 (GPa) Maximum stress : 1.6532547062E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.298 (sec) +Time for stress calculation : 0.411 (sec) +MD step time : 1.959 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4757345260545 15.4757345260545 15.4757345260545 +LATVEC_SCALE: 15.475734526054 15.475734526054 15.475734526054 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -455,15 +457,15 @@ Mesh spacing : 0.309515 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463048626E+00 1.877E-03 0.128 -2 -3.2463075835E+00 2.262E-04 0.127 -3 -3.2463076283E+00 9.394E-05 0.126 -4 -3.2463076322E+00 3.358E-05 0.120 -5 -3.2463076328E+00 1.115E-05 0.127 -6 -3.2463076329E+00 5.381E-06 0.123 -7 -3.2463076337E+00 2.558E-06 0.117 -8 -3.2463076333E+00 6.948E-07 0.121 -9 -3.2463076335E+00 2.840E-07 0.119 +1 -3.2463048626E+00 1.877E-03 0.141 +2 -3.2463075835E+00 2.262E-04 0.134 +3 -3.2463076283E+00 9.394E-05 0.131 +4 -3.2463076322E+00 3.358E-05 0.130 +5 -3.2463076328E+00 1.115E-05 0.129 +6 -3.2463076329E+00 5.381E-06 0.132 +7 -3.2463076337E+00 2.558E-06 0.128 +8 -3.2463076333E+00 6.948E-07 0.156 +9 -3.2463076335E+00 2.840E-07 0.130 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -476,16 +478,16 @@ Self and correction energy : -1.6501170464E+02 (Ha) -Entropy*kb*T : -2.3128519757E-02 (Ha) Fermi level : 1.8905884717E-01 (Ha) RMS force : 1.3567215495E-02 (Ha/Bohr) -Maximum force : 3.0001314472E-02 (Ha/Bohr) -Time for force calculation : 0.053 (sec) -Pressure : -1.9713627211E-01 (GPa) -Maximum stress : 1.6605532587E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.277 (sec) +Maximum force : 3.0001314471E-02 (Ha/Bohr) +Time for force calculation : 0.049 (sec) +Pressure : -1.9713627214E-01 (GPa) +Maximum stress : 1.6605532588E+00 (GPa) +Time for stress calculation : 0.083 (sec) +MD step time : 1.526 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4947357134871 15.4947357134871 15.4947357134871 +LATVEC_SCALE: 15.4947357134865 15.4947357134865 15.4947357134865 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -496,14 +498,14 @@ Mesh spacing : 0.309895 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2463208982E+00 1.872E-03 0.139 -2 -3.2463236206E+00 2.515E-04 0.131 -3 -3.2463236653E+00 1.172E-04 0.133 -4 -3.2463236673E+00 4.426E-05 0.126 -5 -3.2463236677E+00 2.081E-05 0.127 +2 -3.2463236206E+00 2.515E-04 0.136 +3 -3.2463236653E+00 1.172E-04 0.132 +4 -3.2463236673E+00 4.426E-05 0.128 +5 -3.2463236677E+00 2.081E-05 0.132 6 -3.2463236677E+00 4.752E-06 0.126 -7 -3.2463236679E+00 2.813E-06 0.159 -8 -3.2463236677E+00 1.080E-06 0.128 -9 -3.2463236679E+00 2.935E-07 0.124 +7 -3.2463236679E+00 2.813E-06 0.127 +8 -3.2463236677E+00 1.080E-06 0.129 +9 -3.2463236679E+00 2.935E-07 0.128 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -517,15 +519,15 @@ Self and correction energy : -1.6501169965E+02 (Ha) Fermi level : 1.8790324749E-01 (Ha) RMS force : 1.3598296915E-02 (Ha/Bohr) Maximum force : 3.0397662611E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : -2.9509087076E-01 (GPa) +Time for force calculation : 0.049 (sec) +Pressure : -2.9509087080E-01 (GPa) Maximum stress : 1.6656384166E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.361 (sec) +Time for stress calculation : 0.083 (sec) +MD step time : 1.342 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.51366451106 15.51366451106 15.51366451106 +LATVEC_SCALE: 15.5136645110592 15.5136645110592 15.5136645110592 CHEB_DEGREE: 25 *************************************************************************** Reinitialization @@ -535,15 +537,15 @@ Mesh spacing : 0.310273 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463357407E+00 1.881E-03 0.129 -2 -3.2463384471E+00 2.667E-04 0.131 -3 -3.2463384917E+00 1.317E-04 0.128 -4 -3.2463384923E+00 4.799E-05 0.128 -5 -3.2463384931E+00 1.949E-05 0.125 -6 -3.2463384928E+00 4.761E-06 0.127 +1 -3.2463357407E+00 1.881E-03 0.154 +2 -3.2463384471E+00 2.667E-04 0.132 +3 -3.2463384917E+00 1.317E-04 0.134 +4 -3.2463384923E+00 4.799E-05 0.153 +5 -3.2463384931E+00 1.949E-05 0.129 +6 -3.2463384928E+00 4.761E-06 0.128 7 -3.2463384933E+00 2.842E-06 0.126 -8 -3.2463384931E+00 1.157E-06 0.135 -9 -3.2463384929E+00 3.246E-07 0.119 +8 -3.2463384931E+00 1.157E-06 0.139 +9 -3.2463384929E+00 3.246E-07 0.126 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -557,15 +559,15 @@ Self and correction energy : -1.6501169530E+02 (Ha) Fermi level : 1.8675014342E-01 (Ha) RMS force : 1.3632538273E-02 (Ha/Bohr) Maximum force : 3.0745965048E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : -3.8515418068E-01 (GPa) +Time for force calculation : 0.049 (sec) +Pressure : -3.8515418082E-01 (GPa) Maximum stress : 1.6687139584E+00 (GPa) -Time for stress calculation : 0.084 (sec) -MD step time : 1.317 (sec) +Time for stress calculation : 0.082 (sec) +MD step time : 1.390 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.968 sec +Total walltime : 18.348 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt index 50a4aa23..24e12e06 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt @@ -31,6 +31,7 @@ RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 TARGET_PRESSURE: 0 GPa NPT_NP_QMASS: 500.0 NPT_NP_BMASS: 0.1 +NPT_SCALE_CONSTRAINTS: 123 NSTATES: 76 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd index 8c4fb378..5db7653d 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd @@ -22,6 +22,7 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr @@ -29,15 +30,16 @@ :MDSTEP: 31 :MDTM: 1.25 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.80973922566 +:TIO: 1122.80973922568 :TEN: -3.2409665447E+00 :KEN: 5.1669156018E-03 :KENIG: 5.3335902986E-03 :FEN: -3.2461334603E+00 :UEN: -3.2453720689E+00 :TSEN: -7.6139135395E-04 -:NPT_NP_HAMIL: -9.5676289373E-06 +:NPT_NP_HAMIL: -9.5676289405E-06 :R: 3.5936371586E-01 4.0594981396E-01 2.3643308065E-01 3.8962365243E+00 1.5309948497E+01 4.1026620789E+00 @@ -72,98 +74,112 @@ 7.8567873810E+00 1.1743311038E+01 1.1702307133E+01 1.1619739252E+01 1.1522751005E+01 7.8317979269E+00 :V: - -9.1968170378E-05 4.9548112779E-04 3.0111435308E-04 + -9.1968170379E-05 4.9548112779E-04 3.0111435308E-04 1.5049056116E-04 -3.4952670676E-05 3.1090333454E-04 3.1865506727E-04 -2.2633605562E-04 -3.0945917691E-04 - -1.4651784800E-04 -4.3118984323E-05 -2.2557332890E-04 - 1.9327007463E-04 2.6807916231E-04 -3.3334219399E-05 - -1.6250907818E-04 3.0941327320E-04 -3.4650896593E-05 + -1.4651784799E-04 -4.3118984323E-05 -2.2557332890E-04 + 1.9327007464E-04 2.6807916231E-04 -3.3334219401E-05 + -1.6250907818E-04 3.0941327320E-04 -3.4650896594E-05 -4.6473122669E-04 -3.2855941730E-04 2.1139462830E-04 - 1.3956037266E-05 1.3570596654E-04 2.4712421566E-04 + 1.3956037267E-05 1.3570596654E-04 2.4712421566E-04 4.9634089735E-05 -2.6911032415E-04 2.9785137011E-05 -1.7571861021E-04 3.0692667457E-05 -2.9280724755E-04 - 3.4361974004E-05 6.3253423179E-05 -2.3433255433E-04 + 3.4361974004E-05 6.3253423178E-05 -2.3433255433E-04 1.2959634517E-04 -2.5767223888E-04 3.0981243590E-04 3.7579568832E-04 4.0300690925E-05 2.7085627650E-04 - 4.7289240024E-04 2.3376263526E-04 -4.1566438156E-05 - -4.2467132759E-04 3.9557596988E-04 -1.9379888729E-04 - 8.5770890833E-07 -5.6269760188E-04 -2.4222879294E-05 - 1.7304596949E-04 1.0511298089E-04 1.1678630665E-04 + 4.7289240024E-04 2.3376263526E-04 -4.1566438157E-05 + -4.2467132760E-04 3.9557596988E-04 -1.9379888729E-04 + 8.5770890773E-07 -5.6269760188E-04 -2.4222879295E-05 + 1.7304596948E-04 1.0511298089E-04 1.1678630665E-04 -1.9347576786E-04 4.1952174663E-05 9.4421350367E-05 2.4116535344E-04 -2.9304527050E-04 -6.6364004746E-04 -3.0556759904E-04 2.5984828542E-05 -2.0853967590E-04 1.7408815038E-04 -1.4090847555E-04 1.0109689023E-04 - -3.1040923795E-04 5.8820956567E-05 7.9938587488E-05 - 2.5582907169E-04 2.2771691356E-04 -1.1194548119E-04 - -7.8240314545E-04 5.1021046964E-06 1.5963684663E-04 + -3.1040923795E-04 5.8820956567E-05 7.9938587486E-05 + 2.5582907169E-04 2.2771691355E-04 -1.1194548119E-04 + -7.8240314544E-04 5.1021046975E-06 1.5963684663E-04 2.1058182984E-04 -1.5510878984E-04 -4.4961893569E-04 - -9.7736656755E-05 -1.9330005721E-04 4.6398416269E-04 - 4.2265499143E-04 -7.9898761416E-05 -5.8946527140E-06 + -9.7736656756E-05 -1.9330005721E-04 4.6398416269E-04 + 4.2265499143E-04 -7.9898761416E-05 -5.8946527146E-06 -2.2129922655E-04 1.5213593729E-04 2.5619194581E-04 - 6.7297408044E-05 3.5627441222E-05 -1.1116403152E-04 + 6.7297408044E-05 3.5627441221E-05 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-1.6731273509E-01 -9.0071211845E-01 :STRESS: - -2.1146822363E+00 -4.1324843451E-01 1.5820218781E+00 - -4.1324843451E-01 1.2812961736E+00 3.9714933579E-02 - 1.5820218781E+00 3.9714933579E-02 -7.9193314934E-01 + -2.1146822361E+00 -4.1324843452E-01 1.5820218781E+00 + -4.1324843452E-01 1.2812961738E+00 3.9714933594E-02 + 1.5820218781E+00 3.9714933594E-02 -7.9193314918E-01 :PRESIO: 8.9143210474E-01 -:PRES: 5.4177307070E-01 +:PRES: 5.4177307050E-01 :PRESIG: 9.2377473564E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1229735982E+03 1.6385894023E-01 +:TENST: -3.2409813239E+00 1.4779247817E-05 +:KENST: 5.1676696434E-03 7.5404165072E-07 +:FENST: -3.2461489936E+00 1.5533329516E-05 +:UENST: -3.2453927992E+00 2.0730209253E-05 +:TSENST: -7.5619440420E-04 5.1969497524E-06 +:AVGV: + 4.1664214880E-04 + 4.2907077027E-04 +:MAXV: + 6.0429538730E-04 + 8.0472312122E-04 :MIND: Al - Al: 4.8680391631E+00 Si - Si: 4.7270645217E+00 Al - Si: 4.7273840799E+00 :MDSTEP: 33 -:MDTM: 1.22 +:MDTM: 1.16 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.96666703082 +:TIO: 1122.96666702776 :TEN: -3.2410260252E+00 :KEN: 5.1676377479E-03 :KENIG: 5.3343357398E-03 :FEN: -3.2461936629E+00 :UEN: -3.2454514636E+00 :TSEN: -7.4219929756E-04 -:NPT_NP_HAMIL: -1.4056712029E-05 +:NPT_NP_HAMIL: -1.4056712137E-05 :R: 3.5565603918E-01 4.3126351132E-01 2.5188101660E-01 3.9136741881E+00 1.5345836961E+01 4.1278877025E+00 @@ -324,98 +354,112 @@ Al - Si: 4.7273840799E+00 7.8945289714E+00 1.1787307098E+01 1.1739688482E+01 1.1653504654E+01 1.1551893054E+01 7.8658369920E+00 :V: - -9.2479701628E-05 4.8723492619E-04 2.9850139701E-04 - 1.6082431936E-04 -3.4764909374E-05 3.0268923033E-04 + -9.2479701630E-05 4.8723492619E-04 2.9850139701E-04 + 1.6082431936E-04 -3.4764909372E-05 3.0268923033E-04 2.9634566043E-04 -2.1838698287E-04 -3.1518262640E-04 - -1.3506448370E-04 -4.4202500598E-05 -2.1396733645E-04 - 1.9022707338E-04 2.6024194976E-04 -3.3611739031E-05 - -1.6539912943E-04 3.0870672362E-04 -3.4514392060E-05 - -4.5124194659E-04 -3.2191955365E-04 2.0922933210E-04 - 1.5048967071E-05 1.3680256897E-04 2.4617446685E-04 - 2.3764175425E-05 -2.6880590463E-04 1.9159050936E-05 - -1.5882197866E-04 2.5174059951E-05 -2.7113499591E-04 - 3.6153394542E-05 6.4125007253E-05 -2.2952878215E-04 + -1.3506448369E-04 -4.4202500596E-05 -2.1396733645E-04 + 1.9022707338E-04 2.6024194976E-04 -3.3611739032E-05 + -1.6539912943E-04 3.0870672362E-04 -3.4514392063E-05 + -4.5124194658E-04 -3.2191955365E-04 2.0922933209E-04 + 1.5048967069E-05 1.3680256897E-04 2.4617446685E-04 + 2.3764175422E-05 -2.6880590463E-04 1.9159050936E-05 + -1.5882197866E-04 2.5174059952E-05 -2.7113499591E-04 + 3.6153394544E-05 6.4125007252E-05 -2.2952878214E-04 1.3812355140E-04 -2.5630304275E-04 3.0479409195E-04 - 3.6765477594E-04 4.1663302499E-05 2.6996074344E-04 - 4.6526457450E-04 2.2722841417E-04 -3.7613081496E-05 + 3.6765477594E-04 4.1663302498E-05 2.6996074344E-04 + 4.6526457450E-04 2.2722841417E-04 -3.7613081494E-05 -4.1014129437E-04 3.8644099141E-04 -1.9541286885E-04 - 4.3245134116E-07 -5.5909539614E-04 -2.1251027397E-05 - 1.8322125203E-04 1.0346669798E-04 1.1259907735E-04 - -1.9934566492E-04 4.3028565095E-05 1.0427771335E-04 - 2.4093070563E-04 -2.9634594871E-04 -6.7279131895E-04 - -3.2186117767E-04 3.7061960536E-05 -2.0550685317E-04 - 1.9144845122E-04 -1.4318528615E-04 1.0293168366E-04 - -3.0775536314E-04 5.9636062015E-05 9.3952331014E-05 - 2.5556054811E-04 2.2443044491E-04 -1.2530586908E-04 - -7.9348569088E-04 4.3098358426E-06 1.6376956598E-04 - 2.1016420337E-04 -1.5045196260E-04 -4.5857012393E-04 - -1.0681246780E-04 -1.9202840416E-04 4.6695811690E-04 - 4.3396355665E-04 -7.8852396498E-05 -9.5677528833E-06 + 4.3245134142E-07 -5.5909539614E-04 -2.1251027396E-05 + 1.8322125202E-04 1.0346669798E-04 1.1259907735E-04 + -1.9934566492E-04 4.3028565093E-05 1.0427771335E-04 + 2.4093070564E-04 -2.9634594871E-04 -6.7279131895E-04 + -3.2186117767E-04 3.7061960535E-05 -2.0550685317E-04 + 1.9144845121E-04 -1.4318528615E-04 1.0293168365E-04 + -3.0775536314E-04 5.9636062016E-05 9.3952331012E-05 + 2.5556054811E-04 2.2443044492E-04 -1.2530586908E-04 + -7.9348569087E-04 4.3098358437E-06 1.6376956598E-04 + 2.1016420337E-04 -1.5045196260E-04 -4.5857012392E-04 + -1.0681246780E-04 -1.9202840417E-04 4.6695811690E-04 + 4.3396355665E-04 -7.8852396499E-05 -9.5677528817E-06 -2.2275582524E-04 1.4714036920E-04 2.6619143670E-04 - 7.5935043865E-05 4.1498595767E-05 -1.2215922704E-04 - -3.8736586086E-04 -3.4532060280E-04 -4.7420642364E-04 + 7.5935043862E-05 4.1498595769E-05 -1.2215922704E-04 + -3.8736586085E-04 -3.4532060280E-04 -4.7420642364E-04 3.7414748597E-04 3.0443625538E-04 1.7128392032E-04 - 1.0434873928E-04 1.6235522781E-05 2.9957215173E-04 + 1.0434873927E-04 1.6235522781E-05 2.9957215173E-04 :F: - -6.2328786392E-04 -6.1995517366E-03 -1.4193657085E-03 - 1.0818499382E-02 -6.3651863725E-05 -7.0184299276E-03 - -2.2014238043E-02 7.8069896405E-03 -6.9551267068E-03 - 1.1082634585E-02 -1.2192251284E-03 1.0957170336E-02 - -2.2382451534E-03 -6.6365052579E-03 -4.7664534812E-04 - -3.4485570230E-03 3.9510001247E-04 -3.1786945089E-04 - 1.1514000670E-02 5.3012270354E-03 -1.6881226677E-03 - 1.3957288070E-03 1.7922071875E-03 5.2998930626E-04 - -2.5865311614E-02 -1.0596560203E-03 -1.0711708024E-02 - 1.6452096124E-02 -5.9061551217E-03 2.1167879032E-02 - 1.9636881387E-03 1.4247160455E-03 4.1421808006E-03 - 9.5766010574E-03 2.1396066952E-04 -4.1121611133E-03 - -7.3046987819E-03 1.2128751658E-03 1.9019181538E-04 - -5.3494809174E-03 -5.3812479271E-03 4.2279961597E-03 - 1.3252322864E-02 -7.6960635048E-03 -2.8482667615E-03 - -1.2557780374E-05 1.7333603985E-03 2.9407484554E-03 - 1.1669062128E-02 -1.0298360895E-03 -4.1187903876E-03 - -7.2766547320E-03 1.4579827148E-03 1.0410381237E-02 - 8.1059599103E-04 -4.9558121032E-03 -1.2044902733E-02 - -1.8437225746E-02 1.1632487736E-02 2.4879755074E-03 + -6.2328786413E-04 -6.1995517367E-03 -1.4193657084E-03 + 1.0818499382E-02 -6.3651864011E-05 -7.0184299276E-03 + -2.2014238043E-02 7.8069896404E-03 -6.9551267069E-03 + 1.1082634585E-02 -1.2192251287E-03 1.0957170336E-02 + -2.2382451536E-03 -6.6365052577E-03 -4.7664534822E-04 + -3.4485570229E-03 3.9510001267E-04 -3.1786945082E-04 + 1.1514000670E-02 5.3012270357E-03 -1.6881226676E-03 + 1.3957288070E-03 1.7922071878E-03 5.2998930630E-04 + -2.5865311614E-02 -1.0596560205E-03 -1.0711708024E-02 + 1.6452096125E-02 -5.9061551220E-03 2.1167879032E-02 + 1.9636881390E-03 1.4247160453E-03 4.1421808006E-03 + 9.5766010574E-03 2.1396066947E-04 -4.1121611133E-03 + -7.3046987821E-03 1.2128751660E-03 1.9019181538E-04 + -5.3494809172E-03 -5.3812479270E-03 4.2279961596E-03 + 1.3252322864E-02 -7.6960635047E-03 -2.8482667616E-03 + -1.2557780515E-05 1.7333603987E-03 2.9407484554E-03 + 1.1669062128E-02 -1.0298360894E-03 -4.1187903874E-03 + -7.2766547318E-03 1.4579827149E-03 1.0410381237E-02 + 8.1059599125E-04 -4.9558121032E-03 -1.2044902733E-02 + -1.8437225747E-02 1.1632487736E-02 2.4879755074E-03 1.8153295738E-02 -2.9371529516E-03 2.3771129332E-03 - 1.6251435223E-03 1.2961593532E-03 1.4769783310E-02 - 2.7952726303E-04 -2.5796086679E-03 -1.3810899074E-02 + 1.6251435225E-03 1.2961593532E-03 1.4769783310E-02 + 2.7952726338E-04 -2.5796086679E-03 -1.3810899073E-02 -1.3487460614E-02 -1.6851784480E-03 4.8160114065E-03 - -3.6863095076E-05 4.1760786850E-03 -1.0923193842E-02 - -9.5815353230E-03 7.8675263792E-04 4.1389188979E-03 - 1.3306942867E-02 3.3732170647E-04 -3.7083963065E-03 - -2.5939100170E-03 -4.8165167092E-03 1.1272275016E-02 - 9.1852884811E-03 6.5409361105E-03 -1.1557998895E-02 + -3.6863095288E-05 4.1760786850E-03 -1.0923193842E-02 + -9.5815353229E-03 7.8675263791E-04 4.1389188980E-03 + 1.3306942867E-02 3.3732170651E-04 -3.7083963065E-03 + -2.5939100171E-03 -4.8165167092E-03 1.1272275016E-02 + 9.1852884809E-03 6.5409361105E-03 -1.1557998895E-02 -2.5220884217E-02 7.8165845929E-03 -2.4567590140E-03 - 1.4065593785E-02 2.1736547867E-04 -8.9277225185E-03 - -1.6601104833E-03 -1.9759436408E-03 8.6677442659E-03 + 1.4065593785E-02 2.1736547865E-04 -8.9277225184E-03 + -1.6601104835E-03 -1.9759436408E-03 8.6677442658E-03 :LATVEC_SCALE: 1.5380361546E+01 1.5380361546E+01 1.5380361546E+01 :STRIO: - -1.0751799079E+00 -2.7569744791E-02 4.4273640237E-02 - -2.7569744791E-02 -6.8752244704E-01 -1.6596404724E-01 - 4.4273640237E-02 -1.6596404724E-01 -8.9978240195E-01 + -1.0751799079E+00 -2.7569744790E-02 4.4273640240E-02 + -2.7569744790E-02 -6.8752244704E-01 -1.6596404724E-01 + 4.4273640240E-02 -1.6596404724E-01 -8.9978240194E-01 :STRESS: - -1.9430353678E+00 -4.2641920690E-01 1.6016441300E+00 - -4.2641920690E-01 1.3251869070E+00 4.0916690287E-02 - 1.6016441300E+00 4.0916690287E-02 -5.8577730754E-01 -:PRESIO: 8.8749491896E-01 -:PRES: 4.0120858944E-01 + -1.9430353677E+00 -4.2641920690E-01 1.6016441300E+00 + -4.2641920690E-01 1.3251869071E+00 4.0916690289E-02 + 1.6016441300E+00 4.0916690289E-02 -5.8577730745E-01 +:PRESIO: 8.8749491895E-01 +:PRES: 4.0120858935E-01 :PRESIG: 9.2023149673E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1229712878E+03 1.3383015555E-01 +:TENST: -3.2409962243E+00 2.4282949838E-05 +:KENST: 5.1676590116E-03 6.1585599992E-07 +:FENST: -3.2461638833E+00 2.4581876152E-05 +:UENST: -3.2454123540E+00 3.2423365385E-05 +:TSENST: -7.5152936865E-04 7.8441467222E-06 +:AVGV: + 4.1230012136E-04 + 4.3300392250E-04 +:MAXV: + 5.9643835431E-04 + 8.1022131979E-04 :MIND: Al - Al: 4.8686254007E+00 Si - Si: 4.7246798759E+00 Al - Si: 4.7117690927E+00 :MDSTEP: 34 -:MDTM: 1.11 +:MDTM: 1.12 +:TWIST: 0 :TEL: 1120 -:TIO: 1122.16171118438 +:TIO: 1122.16171117321 :TEN: -3.2410567012E+00 -:KEN: 5.1639335238E-03 -:KENIG: 5.3305120246E-03 +:KEN: 5.1639335237E-03 +:KENIG: 5.3305120245E-03 :FEN: -3.2462206347E+00 :UEN: -3.2454855917E+00 :TSEN: -7.3504298518E-04 -:NPT_NP_HAMIL: -1.6394731644E-05 +:NPT_NP_HAMIL: -1.6394731690E-05 :R: 3.5379646347E-01 4.4379047327E-01 2.5957006800E-01 3.9226296870E+00 1.5363936410E+01 4.1403998074E+00 @@ -441,7 +485,7 @@ Al - Si: 4.7117690927E+00 3.5937591972E+00 1.1601416852E+01 5.0533452032E-01 7.8877400114E+00 1.1750598739E+01 3.8443115061E+00 1.0993073935E+01 1.1537534152E+01 9.2486304998E-02 - 1.6409947860E-01 3.7007990813E+00 1.1223000139E+01 + 1.6409947859E-01 3.7007990813E+00 1.1223000139E+01 3.8169935645E+00 3.6866947958E+00 8.0380054002E+00 7.9907996695E+00 3.7707075515E+00 1.1568343148E+01 1.1372060667E+01 3.9913178140E+00 7.8742420430E+00 @@ -450,98 +494,112 @@ Al - Si: 4.7117690927E+00 7.9137221609E+00 1.1809416894E+01 1.1758330730E+01 1.1670469292E+01 1.1566545288E+01 7.8830822831E+00 :V: - -9.2575558037E-05 4.8296851857E-04 2.9708444490E-04 - 1.6588883952E-04 -3.4715081390E-05 2.9844532595E-04 - 2.8457175753E-04 -2.1394481412E-04 -3.1793990909E-04 - -1.2917040107E-04 -4.4711862701E-05 -2.0795060365E-04 - 1.8865304389E-04 2.5629014712E-04 -3.3772418157E-05 - -1.6674479323E-04 3.0817866664E-04 -3.4593059994E-05 - -4.4438639219E-04 -3.1849435871E-04 2.0788734858E-04 - 1.5715776198E-05 1.3738219341E-04 2.4586150898E-04 - 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9.1617155617E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1227688936E+03 3.6921953217E-01 +:TENST: -3.2410113435E+00 3.3585934775E-05 +:KENST: 5.1667276396E-03 1.6990644917E-06 +:FENST: -3.2461780712E+00 3.2512844941E-05 +:UENST: -3.2454306634E+00 4.2357540816E-05 +:TSENST: -7.4740777278E-04 9.8544728863E-06 +:AVGV: + 4.0791444327E-04 + 4.3682952494E-04 +:MAXV: + 5.8842464377E-04 + 8.1516562521E-04 :MIND: Al - Al: 4.8697119225E+00 Si - Si: 4.7221137626E+00 Al - Si: 4.6964631383E+00 :MDSTEP: 35 -:MDTM: 1.11 +:MDTM: 1.15 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.11075883158 +:TIO: 1121.11075881768 :TEN: -3.2410862937E+00 -:KEN: 5.1590972796E-03 -:KENIG: 5.3255197725E-03 +:KEN: 5.1590972795E-03 +:KENIG: 5.3255197724E-03 :FEN: -3.2462453910E+00 :UEN: -3.2455158447E+00 :TSEN: -7.2954623872E-04 -:NPT_NP_HAMIL: -1.8409178406E-05 +:NPT_NP_HAMIL: -1.8409178303E-05 :R: 3.5193489694E-01 4.5622914354E-01 2.6723412674E-01 3.9317304644E+00 1.5382095505E+01 4.1528317202E+00 @@ -553,7 +611,7 @@ Al - Si: 4.6964631383E+00 1.1577676460E+01 7.8271615464E+00 4.0802205669E+00 5.6722822767E-01 1.5180048162E+01 7.7721545080E+00 3.6356640119E+00 3.5444457144E-02 1.1235676420E+01 - 7.7287591752E+00 5.7447540701E-02 7.8092887637E+00 + 7.7287591752E+00 5.7447540700E-02 7.8092887637E+00 1.1646523759E+01 1.5186560937E+01 1.1838142595E+01 3.3820866706E-01 7.7342158398E+00 7.9432424961E+00 4.3010667855E+00 7.9416155064E+00 1.1523570455E+01 @@ -576,98 +634,112 @@ Al - Si: 4.6964631383E+00 7.9330982588E+00 1.1831566855E+01 1.1776906569E+01 1.1687460595E+01 1.1581216902E+01 7.9004517943E+00 :V: - -9.2604573772E-05 4.7878389406E-04 2.9569313740E-04 - 1.7092671737E-04 -3.4703605671E-05 2.9421558720E-04 - 2.7248875180E-04 -2.0924660663E-04 -3.2072343654E-04 - -1.2322527410E-04 -4.5210396403E-05 -2.0187106450E-04 - 1.8711456688E-04 2.5240780738E-04 -3.3963550056E-05 - -1.6806477760E-04 3.0762021836E-04 -3.4784025176E-05 + -9.2604573775E-05 4.7878389406E-04 2.9569313740E-04 + 1.7092671737E-04 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-9.2660665338E-03 - -8.1410316687E-04 -2.4633089233E-03 7.9673213313E-03 + -2.4882426629E-02 9.3220968716E-03 -1.8590667739E-03 + 1.2204547157E-02 -6.3889485931E-05 -9.2660665337E-03 + -8.1410316706E-04 -2.4633089232E-03 7.9673213313E-03 :LATVEC_SCALE: 1.5437520185E+01 1.5437520185E+01 1.5437520185E+01 :STRIO: - -1.0782591634E+00 -3.4459397676E-02 5.2478957747E-02 - -3.4459397676E-02 -6.5369309923E-01 -1.6137324514E-01 - 5.2478957747E-02 -1.6137324514E-01 -8.9693979328E-01 + -1.0782591634E+00 -3.4459397676E-02 5.2478957751E-02 + -3.4459397676E-02 -6.5369309924E-01 -1.6137324514E-01 + 5.2478957751E-02 -1.6137324514E-01 -8.9693979328E-01 :STRESS: - -1.4594484040E+00 -4.6927289720E-01 1.6450849968E+00 - -4.6927289720E-01 1.4653198274E+00 4.7784701968E-02 - 1.6450849968E+00 4.7784701968E-02 -5.4198855403E-02 -:PRESIO: 8.7629735198E-01 -:PRES: 1.6109144022E-02 -:PRESIG: 9.0799346124E-01 + -1.4594484041E+00 -4.6927289720E-01 1.6450849968E+00 + -4.6927289720E-01 1.4653198273E+00 4.7784701966E-02 + 1.6450849968E+00 4.7784701966E-02 -5.4198855472E-02 +:PRESIO: 8.7629735199E-01 +:PRES: 1.6109144088E-02 +:PRESIG: 9.0799346125E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1221030428E+03 1.0079673256E+00 +:TENST: -3.2410406341E+00 5.0234817955E-05 +:KENST: 5.1636635453E-03 4.6384368772E-06 +:FENST: -3.2462042976E+00 4.6080288812E-05 +:UENST: -3.2454634857E+00 5.8391336680E-05 +:TSENST: -7.4081194189E-04 1.2368784622E-05 +:AVGV: + 3.9944526650E-04 + 4.4455709494E-04 +:MAXV: + 5.7258905112E-04 + 8.2418954705E-04 :MIND: Al - Al: 4.8733714740E+00 Si - Si: 4.7164169629E+00 Al - Si: 4.6668340045E+00 :MDSTEP: 37 -:MDTM: 1.15 +:MDTM: 1.13 +:TWIST: 0 :TEL: 1120 -:TIO: 1120.48220849206 +:TIO: 1120.48220850088 :TEN: -3.2411328714E+00 :KEN: 5.1562048336E-03 -:KENIG: 5.3225340217E-03 +:KENIG: 5.3225340218E-03 :FEN: -3.2462890762E+00 :UEN: -3.2455656297E+00 :TSEN: -7.2344652570E-04 -:NPT_NP_HAMIL: -2.1261011602E-05 +:NPT_NP_HAMIL: -2.1261011597E-05 :R: 3.4820754709E-01 4.8085080381E-01 2.8248994157E-01 3.9503304221E+00 1.5418447945E+01 4.1774208271E+00 @@ -803,7 +889,7 @@ Al - Si: 4.6668340045E+00 3.7289969869E+00 8.0131842932E+00 3.8256867746E+00 7.2490338587E+00 7.4048826877E+00 1.8903904647E-01 1.1607221495E+01 7.8534521431E+00 4.1025457029E+00 - 5.6752989508E-01 1.5204259343E+01 7.7913913418E+00 + 5.6752989507E-01 1.5204259343E+01 7.7913913418E+00 3.6382895880E+00 3.6219249639E-02 1.1252021839E+01 7.7498517177E+00 6.0898447462E-02 7.8176844248E+00 1.1683046777E+01 1.5211528413E+01 1.1882094956E+01 @@ -812,7 +898,7 @@ Al - Si: 4.6668340045E+00 7.2964624680E+00 8.1215045497E+00 7.5461679450E+00 1.1606024628E+01 7.2136788934E+00 1.1559012986E+01 1.2606139248E-01 3.9739501909E+00 3.9809229917E+00 - 3.7072147550E+00 3.9002693561E+00 2.9788695998E-02 + 3.7072147550E+00 3.9002693561E+00 2.9788695997E-02 7.9353775595E+00 3.6032119191E+00 3.3177525791E+00 1.1384868514E+01 3.8427609293E+00 1.5259689515E+01 3.7276922332E-01 1.1472616047E+01 3.9608392914E+00 @@ -828,98 +914,112 @@ Al - Si: 4.6668340045E+00 7.9723054878E+00 1.1875881783E+01 1.1813749914E+01 1.1721432326E+01 1.1610504908E+01 7.9354873280E+00 :V: - -9.2523802782E-05 4.7088528414E-04 2.9310132200E-04 - 1.8095997631E-04 -3.4802787740E-05 2.8591734707E-04 + -9.2523802785E-05 4.7088528415E-04 2.9310132200E-04 + 1.8095997632E-04 -3.4802787739E-05 2.8591734706E-04 2.4750385807E-04 -1.9910914086E-04 -3.2646756211E-04 - -1.1127444519E-04 -4.6183350574E-05 -1.8962308825E-04 - 1.8423592089E-04 2.4495761753E-04 -3.4464189749E-05 - -1.7065181775E-04 3.0647819621E-04 -3.5522636706E-05 + -1.1127444519E-04 -4.6183350572E-05 -1.8962308825E-04 + 1.8423592089E-04 2.4495761754E-04 -3.4464189751E-05 + -1.7065181775E-04 3.0647819621E-04 -3.5522636709E-05 -4.2452096729E-04 -3.0864733336E-04 2.0331884455E-04 - 1.8246227098E-05 1.3955108306E-04 2.4620505428E-04 - -2.8792523511E-05 -2.6922591227E-04 -2.8618717895E-06 - -1.2390867204E-04 1.2068744952E-05 -2.2495291663E-04 - 3.9929783156E-05 6.7040255491E-05 -2.1875215675E-04 - 1.5736331297E-04 -2.5393817013E-04 2.9330338346E-04 - 3.4843869935E-04 4.2962999676E-05 2.6810061519E-04 - 4.5132738388E-04 2.1498969366E-04 -2.7955209386E-05 - -3.7926312485E-04 3.6746300025E-04 -2.0045341080E-04 - 1.2949959798E-06 -5.5002911186E-04 -1.4973375523E-05 - 2.0491117337E-04 1.0103242279E-04 1.0321262188E-04 - -2.1246686128E-04 4.5793024492E-05 1.2310587905E-04 - 2.4077220628E-04 -3.0394451980E-04 -6.9008234967E-04 + 1.8246227097E-05 1.3955108306E-04 2.4620505429E-04 + -2.8792523514E-05 -2.6922591227E-04 -2.8618717887E-06 + -1.2390867204E-04 1.2068744953E-05 -2.2495291663E-04 + 3.9929783158E-05 6.7040255491E-05 -2.1875215675E-04 + 1.5736331297E-04 -2.5393817013E-04 2.9330338347E-04 + 3.4843869934E-04 4.2962999676E-05 2.6810061519E-04 + 4.5132738388E-04 2.1498969366E-04 -2.7955209384E-05 + -3.7926312484E-04 3.6746300025E-04 -2.0045341080E-04 + 1.2949959800E-06 -5.5002911186E-04 -1.4973375522E-05 + 2.0491117336E-04 1.0103242279E-04 1.0321262188E-04 + -2.1246686129E-04 4.5793024491E-05 1.2310587905E-04 + 2.4077220629E-04 -3.0394451981E-04 -6.9008234968E-04 -3.5519839307E-04 5.9144446385E-05 -1.9843642762E-04 - 2.2358643059E-04 -1.4752677777E-04 1.0665551674E-04 - -3.0176910063E-04 6.2043320979E-05 1.2148246854E-04 - 2.5307295318E-04 2.1733292076E-04 -1.4988063417E-04 - -8.1037395178E-04 -7.6702966968E-07 1.7153836070E-04 + 2.2358643059E-04 -1.4752677777E-04 1.0665551673E-04 + -3.0176910063E-04 6.2043320980E-05 1.2148246854E-04 + 2.5307295319E-04 2.1733292077E-04 -1.4988063417E-04 + -8.1037395178E-04 -7.6702966871E-07 1.7153836070E-04 2.0739326996E-04 -1.4118042748E-04 -4.7532507814E-04 -1.2394754419E-04 -1.8825614476E-04 4.6935810363E-04 - 4.5552712902E-04 -7.8409681457E-05 -1.6412683165E-05 + 4.5552712902E-04 -7.8409681458E-05 -1.6412683164E-05 -2.2620263296E-04 1.3607755652E-04 2.8515330404E-04 - 9.3047342435E-05 5.4264374515E-05 -1.4293333940E-04 + 9.3047342433E-05 5.4264374518E-05 -1.4293333939E-04 -4.3259023651E-04 -3.2598778786E-04 -4.7457202680E-04 3.9647303049E-04 3.0213399782E-04 1.5237155684E-04 1.0112315357E-04 1.1822525172E-05 3.1317852198E-04 :F: - -5.5715219891E-05 -6.0658458285E-03 -1.5930282601E-03 - 1.0380496662E-02 -3.0884344159E-04 -7.3067882364E-03 - -2.4949940965E-02 1.0315316814E-02 -6.7337083289E-03 - 1.1578610938E-02 -1.0597729340E-03 1.1715129924E-02 - -2.1430283610E-03 -6.4187982201E-03 -7.2039326596E-04 - -2.9382710338E-03 -3.8701210143E-04 -1.1868554583E-03 - 1.1408158606E-02 5.2723471061E-03 -2.7772600971E-03 - 2.0862838477E-03 2.1285099149E-03 1.8199424501E-03 + -5.5715220003E-05 -6.0658458285E-03 -1.5930282601E-03 + 1.0380496662E-02 -3.0884344156E-04 -7.3067882364E-03 + -2.4949940965E-02 1.0315316814E-02 -6.7337083288E-03 + 1.1578610938E-02 -1.0597729339E-03 1.1715129924E-02 + -2.1430283611E-03 -6.4187982201E-03 -7.2039326594E-04 + -2.9382710338E-03 -3.8701210144E-04 -1.1868554582E-03 + 1.1408158606E-02 5.2723471061E-03 -2.7772600972E-03 + 2.0862838477E-03 2.1285099149E-03 1.8199424500E-03 -2.6303842660E-02 -1.6536107245E-03 -1.1088117694E-02 1.7154286845E-02 -7.2487472806E-03 2.3040302485E-02 - 2.1674690622E-03 2.1710418630E-03 4.9071646822E-03 - 1.1078550650E-02 4.4083913780E-05 -5.1034518659E-03 - -9.4065406957E-03 5.4707340575E-05 1.3465603193E-04 + 2.1674690623E-03 2.1710418630E-03 4.9071646822E-03 + 1.1078550650E-02 4.4083913826E-05 -5.1034518659E-03 + -9.4065406957E-03 5.4707340572E-05 1.3465603192E-04 -4.6084925453E-03 -4.7948419635E-03 5.3167933685E-03 1.4413438146E-02 -8.1606051003E-03 -4.0526416720E-03 1.2095177394E-03 3.1863041596E-03 3.2310730139E-03 - 1.2558009207E-02 -5.1849731122E-04 -4.8333958237E-03 - -8.2397679780E-03 1.8642401189E-03 9.8503559639E-03 - 1.2288108533E-03 -5.5035216529E-03 -1.1416338724E-02 - -1.8903845977E-02 1.1470896316E-02 3.3973536397E-03 + 1.2558009207E-02 -5.1849731124E-04 -4.8333958237E-03 + -8.2397679779E-03 1.8642401189E-03 9.8503559639E-03 + 1.2288108533E-03 -5.5035216529E-03 -1.1416338723E-02 + -1.8903845977E-02 1.1470896316E-02 3.3973536398E-03 1.6199417816E-02 -2.6424008511E-03 2.2760244775E-03 - 2.0881607644E-03 1.8405888473E-03 1.4491452904E-02 - -9.8761820099E-04 -2.9962710694E-03 -1.2324279320E-02 - -9.7395671432E-03 -4.1874267832E-03 4.6010135590E-03 + 2.0881607645E-03 1.8405888473E-03 1.4491452904E-02 + -9.8761820094E-04 -2.9962710694E-03 -1.2324279320E-02 + -9.7395671431E-03 -4.1874267833E-03 4.6010135591E-03 -1.4178081396E-03 4.1458058553E-03 -1.0080014457E-02 - -8.9161610636E-03 1.8182807276E-03 1.6677918370E-03 - 1.2412288429E-02 -8.6572381904E-04 -3.3984493113E-03 - -2.9290180358E-03 -5.6344737168E-03 1.0282020085E-02 - 9.2564908335E-03 7.1375182251E-03 -1.0878538564E-02 + -8.9161610635E-03 1.8182807277E-03 1.6677918369E-03 + 1.2412288429E-02 -8.6572381902E-04 -3.3984493114E-03 + -2.9290180359E-03 -5.6344737168E-03 1.0282020085E-02 + 9.2564908334E-03 7.1375182250E-03 -1.0878538564E-02 -2.4688097952E-02 9.8054258596E-03 -1.5776515716E-03 - 1.1547331009E-02 -1.8344520066E-04 -9.4214320839E-03 - -5.3960543891E-04 -2.6252290626E-03 7.7612703134E-03 + 1.1547331009E-02 -1.8344520071E-04 -9.4214320839E-03 + -5.3960543898E-04 -2.6252290627E-03 7.7612703134E-03 :LATVEC_SCALE: 1.5456600346E+01 1.5456600346E+01 1.5456600346E+01 :STRIO: - -1.0805995468E+00 -3.6566377215E-02 5.4747606329E-02 + -1.0805995468E+00 -3.6566377215E-02 5.4747606333E-02 -3.6566377215E-02 -6.4314444161E-01 -1.5976158444E-01 - 5.4747606329E-02 -1.5976158444E-01 -8.9670264661E-01 + 5.4747606333E-02 -1.5976158444E-01 -8.9670264662E-01 :STRESS: - -1.3090034083E+00 -4.8445137646E-01 1.6545438890E+00 - -4.8445137646E-01 1.5121903725E+00 5.1006960422E-02 - 1.6545438890E+00 5.1006960422E-02 9.0268327450E-02 + -1.3090034082E+00 -4.8445137646E-01 1.6545438891E+00 + -4.8445137646E-01 1.5121903726E+00 5.1006960426E-02 + 1.6545438891E+00 5.1006960426E-02 9.0268327495E-02 :PRESIO: 8.7348221168E-01 -:PRES: -9.7818430572E-02 -:PRESIG: 9.0467563500E-01 +:PRES: -9.7818430625E-02 +:PRESIG: 9.0467563501E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1218714951E+03 1.0920355881E+00 +:TENST: -3.2410538108E+00 5.6610890079E-05 +:KENST: 5.1625980150E-03 5.0252999425E-06 +:FENST: -3.2462164089E+00 5.1962859614E-05 +:UENST: -3.2454780777E+00 6.4807628943E-05 +:TSENST: -7.3833116815E-04 1.2963680083E-05 +:AVGV: + 3.9540164333E-04 + 4.4847835522E-04 +:MAXV: + 5.6484612446E-04 + 8.2833081510E-04 :MIND: Al - Al: 4.8759334669E+00 Si - Si: 4.7132723730E+00 Al - Si: 4.6525313307E+00 :MDSTEP: 38 -:MDTM: 1.13 +:MDTM: 1.12 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.06365847005 +:TIO: 1121.06365847773 :TEN: -3.2411496066E+00 :KEN: 5.1588805344E-03 -:KENIG: 5.3252960355E-03 +:KENIG: 5.3252960356E-03 :FEN: -3.2463084872E+00 :UEN: -3.2455857551E+00 :TSEN: -7.2273209812E-04 -:NPT_NP_HAMIL: -2.2373769449E-05 +:NPT_NP_HAMIL: -2.2373769511E-05 :R: 3.4634275711E-01 4.9303754279E-01 2.9008211199E-01 3.9598115329E+00 1.5436576063E+01 4.1895618363E+00 @@ -929,14 +1029,14 @@ Al - Si: 4.6525313307E+00 3.7293247935E+00 8.0306467695E+00 3.8295045597E+00 7.2475856711E+00 7.4064215573E+00 1.9427616717E-01 1.1621999109E+01 7.8666122455E+00 4.1137243359E+00 - 5.6718670639E-01 1.5216296965E+01 7.8007803065E+00 + 5.6718670638E-01 1.5216296965E+01 7.8007803065E+00 3.6399152421E+00 3.6472373586E-02 1.1260596450E+01 7.7604157150E+00 6.2662097203E-02 7.8219551905E+00 1.1701478003E+01 1.5223975092E+01 1.1903938208E+01 3.6544083274E-01 7.7661138733E+00 7.9927089901E+00 4.3506846074E+00 7.9871178727E+00 1.1564247762E+01 7.2962319191E+00 8.1405147241E+00 7.5504457392E+00 - 1.1620369699E+01 7.2089738574E+00 1.1572922221E+01 + 1.1620369699E+01 7.2089738573E+00 1.1572922221E+01 1.3144589927E-01 3.9813435455E+00 3.9883271568E+00 3.7064171884E+00 3.9062315273E+00 3.2994667796E-02 7.9511353521E+00 3.6000519489E+00 3.3046001004E+00 @@ -954,98 +1054,112 @@ Al - Si: 4.6525313307E+00 7.9920914853E+00 1.1897997818E+01 1.1831966843E+01 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-1.9034938348E-02 1.1237382639E-02 3.9575505734E-03 + 1.5011917917E-02 -2.3690783231E-03 2.1116319247E-03 + 2.2477532139E-03 2.1271338799E-03 1.4362804814E-02 + -1.5240736567E-03 -3.1868239501E-03 -1.1515060819E-02 + -7.8770314076E-03 -5.4758999488E-03 4.5882623935E-03 + -2.1156599565E-03 4.0715129488E-03 -9.6594469713E-03 + -8.5941573968E-03 2.4468165623E-03 4.7531250437E-04 1.1846169036E-02 -1.5246310070E-03 -3.2704677048E-03 - -3.0958672975E-03 -6.0911529634E-03 9.6011152514E-03 - 9.3926735003E-03 7.2961849395E-03 -1.0657134329E-02 - -2.4171100147E-02 1.0743014048E-02 -9.0031047469E-04 - 1.0199011684E-02 -4.5692015496E-04 -9.7991855869E-03 - -7.9766680633E-06 -2.9430836390E-03 7.4001398371E-03 + -3.0958672974E-03 -6.0911529634E-03 9.6011152514E-03 + 9.3926735005E-03 7.2961849395E-03 -1.0657134329E-02 + -2.4171100148E-02 1.0743014048E-02 -9.0031047460E-04 + 1.0199011683E-02 -4.5692015478E-04 -9.7991855868E-03 + -7.9766676147E-06 -2.9430836391E-03 7.4001398373E-03 :LATVEC_SCALE: 1.5494622488E+01 1.5494622488E+01 1.5494622488E+01 :STRIO: - -1.0848596917E+00 -4.0337565015E-02 5.8580867948E-02 - -4.0337565015E-02 -6.2173676684E-01 -1.5601930221E-01 - 5.8580867948E-02 -1.5601930221E-01 -8.9534707886E-01 + -1.0848596917E+00 -4.0337565014E-02 5.8580867951E-02 + -4.0337565014E-02 -6.2173676683E-01 -1.5601930221E-01 + 5.8580867951E-02 -1.5601930221E-01 -8.9534707885E-01 :STRESS: - -1.0239243920E+00 -5.1574273494E-01 1.6665857891E+00 - -5.1574273494E-01 1.6015593804E+00 5.8222434077E-02 - 1.6665857891E+00 5.8222434077E-02 3.2654270240E-01 -:PRESIO: 8.6731451246E-01 -:PRES: -3.0139256362E-01 + -1.0239243921E+00 -5.1574273495E-01 1.6665857891E+00 + -5.1574273495E-01 1.6015593803E+00 5.8222434078E-02 + 1.6665857891E+00 5.8222434078E-02 3.2654270233E-01 +:PRESIO: 8.6731451245E-01 +:PRES: -3.0139256352E-01 :PRESIG: 8.9890402848E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1217482587E+03 9.9746809398E-01 +:TENST: -3.2410768391E+00 6.6047688757E-05 +:KENST: 5.1620309091E-03 4.5901217969E-06 +:FENST: -3.2462388700E+00 6.2320596850E-05 +:UENST: -3.2455039253E+00 7.4977395556E-05 +:TSENST: -7.3494470831E-04 1.3072038367E-05 +:AVGV: + 3.8727696394E-04 + 4.5589482837E-04 +:MAXV: + 5.5431223821E-04 + 8.3494544669E-04 :MIND: Al - Al: 4.8825029776E+00 Si - Si: 4.7063735669E+00 Al - Si: 4.6250306979E+00 :MDSTEP: 40 -:MDTM: 1.11 +:MDTM: 1.13 +:TWIST: 0 :TEL: 1120 -:TIO: 1121.47410147008 +:TIO: 1121.47410145529 :TEN: -3.2411823939E+00 :KEN: 5.1607692999E-03 -:KENIG: 5.3272457290E-03 +:KENIG: 5.3272457289E-03 :FEN: -3.2463431632E+00 :UEN: -3.2456176814E+00 :TSEN: -7.2548184646E-04 -:NPT_NP_HAMIL: -2.4336249278E-05 +:NPT_NP_HAMIL: -2.4336249262E-05 :R: 3.4261716888E-01 5.1715672529E-01 3.0518511355E-01 3.9790932399E+00 1.5472619740E+01 4.2134973347E+00 @@ -1206,83 +1334,96 @@ Al - Si: 4.6250306979E+00 8.0319213681E+00 1.1942046091E+01 1.1867891234E+01 1.1772087292E+01 1.1653946052E+01 7.9885299846E+00 :V: - -9.1884906334E-05 4.5906143216E-04 2.8887700602E-04 - 1.9526265985E-04 -3.5143518035E-05 2.7309651362E-04 - 2.0737829559E-04 -1.8134087979E-04 -3.3449443955E-04 - -9.3103204562E-05 -4.7426611873E-05 -1.7062179307E-04 - 1.7999057130E-04 2.3391898674E-04 -3.5458530948E-05 - -1.7377236795E-04 3.0363584690E-04 -3.7428129108E-05 + -9.1884906336E-05 4.5906143216E-04 2.8887700602E-04 + 1.9526265985E-04 -3.5143518033E-05 2.7309651362E-04 + 2.0737829559E-04 -1.8134087978E-04 -3.3449443955E-04 + -9.3103204561E-05 -4.7426611871E-05 -1.7062179307E-04 + 1.7999057130E-04 2.3391898674E-04 -3.5458530950E-05 + -1.7377236795E-04 3.0363584690E-04 -3.7428129111E-05 -4.0485793376E-04 -2.9893506149E-04 1.9751635784E-04 - 2.1544091119E-05 1.4204525058E-04 2.4796591046E-04 - -6.8234688171E-05 -2.7027600462E-04 -1.9560798430E-05 - -9.7171168694E-05 6.3061902986E-07 -1.8831571733E-04 - 4.3088265574E-05 7.0169920989E-05 -2.0978968074E-04 + 2.1544091118E-05 1.4204525058E-04 2.4796591046E-04 + -6.8234688174E-05 -2.7027600461E-04 -1.9560798429E-05 + -9.7171168692E-05 6.3061903060E-07 -1.8831571733E-04 + 4.3088265576E-05 7.0169920989E-05 -2.0978968074E-04 1.7367413985E-04 -2.5238139428E-04 2.8350836058E-04 - 3.3136171504E-04 4.2219825282E-05 2.6669718877E-04 - 4.4191263314E-04 2.0674921898E-04 -1.9452870888E-05 - -3.5495470252E-04 3.5286643907E-04 -2.0580996472E-04 - 3.6189178758E-06 -5.4131360276E-04 -9.8738917910E-06 - 2.2215543180E-04 9.9823154647E-05 9.5363410894E-05 - -2.2346269680E-04 4.8352423908E-05 1.3643117258E-04 + 3.3136171503E-04 4.2219825281E-05 2.6669718877E-04 + 4.4191263314E-04 2.0674921898E-04 -1.9452870886E-05 + -3.5495470251E-04 3.5286643907E-04 -2.0580996471E-04 + 3.6189178761E-06 -5.4131360275E-04 -9.8738917901E-06 + 2.2215543179E-04 9.9823154645E-05 9.5363410891E-05 + -2.2346269680E-04 4.8352423906E-05 1.3643117258E-04 2.4136150483E-04 -3.1019992445E-04 -7.0229490288E-04 - -3.8051575905E-04 7.5227263743E-05 -1.9191905506E-04 - 2.4483182486E-04 -1.5026865613E-04 1.0919199785E-04 - -2.9680717771E-04 6.4540018786E-05 1.4162957624E-04 - 2.4972431928E-04 2.1154574500E-04 -1.6623064110E-04 - -8.1822997015E-04 -7.7560811210E-06 1.7715016270E-04 - 2.0358490989E-04 -1.3437916109E-04 -4.8674155725E-04 - -1.3587063887E-04 -1.8403742754E-04 4.6807416517E-04 - 4.7033754021E-04 -7.9665117218E-05 -2.1138056194E-05 + -3.8051575905E-04 7.5227263742E-05 -1.9191905506E-04 + 2.4483182486E-04 -1.5026865612E-04 1.0919199784E-04 + -2.9680717771E-04 6.4540018786E-05 1.4162957623E-04 + 2.4972431929E-04 2.1154574500E-04 -1.6623064110E-04 + -8.1822997015E-04 -7.7560811200E-06 1.7715016271E-04 + 2.0358490989E-04 -1.3437916110E-04 -4.8674155724E-04 + -1.3587063887E-04 -1.8403742755E-04 4.6807416517E-04 + 4.7033754021E-04 -7.9665117219E-05 -2.1138056192E-05 -2.2919782474E-04 1.2677352526E-04 2.9782703570E-04 - 1.0597848403E-04 6.4388553364E-05 -1.5765022048E-04 + 1.0597848403E-04 6.4388553366E-05 -1.5765022048E-04 -4.6534948593E-04 -3.0914709465E-04 -4.7351027892E-04 4.0981956322E-04 2.9985001917E-04 1.3754743735E-04 - 1.0011893599E-04 7.7205410831E-06 3.2225640761E-04 + 1.0011893599E-04 7.7205410829E-06 3.2225640761E-04 :F: - 2.5083765792E-04 -5.7076170877E-03 -1.6996610826E-03 - 9.8576694388E-03 -4.7903270227E-04 -7.4743238042E-03 - -2.6986777957E-02 1.2379701373E-02 -6.4099736868E-03 - 1.1623115961E-02 -9.0705471412E-04 1.2086578711E-02 - -1.9205957787E-03 -6.1926776956E-03 -9.6140048128E-04 - -2.3525522599E-03 -1.2595118345E-03 -1.8449131107E-03 - 1.1225783000E-02 5.0477516127E-03 -3.5405907037E-03 - 2.6116007670E-03 2.3940988200E-03 2.8250464734E-03 + 2.5083765812E-04 -5.7076170877E-03 -1.6996610827E-03 + 9.8576694386E-03 -4.7903270224E-04 -7.4743238043E-03 + -2.6986777957E-02 1.2379701373E-02 -6.4099736869E-03 + 1.1623115962E-02 -9.0705471408E-04 1.2086578711E-02 + -1.9205957786E-03 -6.1926776956E-03 -9.6140048138E-04 + -2.3525522601E-03 -1.2595118345E-03 -1.8449131105E-03 + 1.1225783000E-02 5.0477516127E-03 -3.5405907036E-03 + 2.6116007672E-03 2.3940988199E-03 2.8250464733E-03 -2.6193992415E-02 -1.9922407920E-03 -1.1048468453E-02 - 1.7384784533E-02 -8.0965308420E-03 2.4100332493E-02 - 2.4697852835E-03 2.6879664993E-03 5.3909281148E-03 - 1.2211038584E-02 -2.2386765287E-05 -5.7535921686E-03 - -1.1004937821E-02 -1.1335485153E-03 1.7620562925E-04 - -4.1313579759E-03 -4.2159576657E-03 5.9099273814E-03 + 1.7384784532E-02 -8.0965308421E-03 2.4100332494E-02 + 2.4697852835E-03 2.6879664993E-03 5.3909281149E-03 + 1.2211038584E-02 -2.2386765243E-05 -5.7535921687E-03 + -1.1004937821E-02 -1.1335485152E-03 1.7620562931E-04 + -4.1313579761E-03 -4.2159576656E-03 5.9099273812E-03 1.4959122035E-02 -8.2838614572E-03 -4.9690436071E-03 - 2.2434671944E-03 4.3882013338E-03 3.5284651817E-03 - 1.3194063811E-02 -2.2472133204E-04 -5.2928984980E-03 - -8.9729132167E-03 2.1455874331E-03 9.4731334867E-03 - 1.8113917958E-03 -5.7165856756E-03 -1.1150457041E-02 + 2.2434671946E-03 4.3882013338E-03 3.5284651818E-03 + 1.3194063811E-02 -2.2472133199E-04 -5.2928984980E-03 + -8.9729132167E-03 2.1455874331E-03 9.4731334866E-03 + 1.8113917954E-03 -5.7165856755E-03 -1.1150457041E-02 -1.9073668459E-02 1.1083529346E-02 4.2534051901E-03 - 1.4369887603E-02 -2.1978483021E-03 1.9984176878E-03 - 2.3070671288E-03 2.2743801245E-03 1.4310148642E-02 - -1.7714888745E-03 -3.2750864868E-03 -1.1093465525E-02 - -6.9607574707E-03 -6.1233991029E-03 4.6029419278E-03 - -2.4704052174E-03 4.0168152689E-03 -9.4534951974E-03 - -8.4389774525E-03 2.7872822211E-03 -1.0825213535E-04 - 1.1543355494E-02 -1.8653731683E-03 -3.2187916911E-03 - -3.1826411817E-03 -6.3420929121E-03 9.2309454104E-03 - 9.4834692708E-03 7.3388241210E-03 -1.0584404646E-02 - -2.3845075783E-02 1.1198079915E-02 -5.0840513964E-04 - 9.5149677893E-03 -6.0904139546E-04 -1.0022749302E-02 - 2.4473451478E-04 -3.0976496219E-03 7.2484099431E-03 + 1.4369887603E-02 -2.1978483021E-03 1.9984176880E-03 + 2.3070671286E-03 2.2743801245E-03 1.4310148642E-02 + -1.7714888747E-03 -3.2750864869E-03 -1.1093465524E-02 + -6.9607574704E-03 -6.1233991029E-03 4.6029419277E-03 + -2.4704052171E-03 4.0168152689E-03 -9.4534951974E-03 + -8.4389774528E-03 2.7872822211E-03 -1.0825213536E-04 + 1.1543355494E-02 -1.8653731683E-03 -3.2187916912E-03 + -3.1826411815E-03 -6.3420929121E-03 9.2309454105E-03 + 9.4834692710E-03 7.3388241209E-03 -1.0584404646E-02 + -2.3845075783E-02 1.1198079915E-02 -5.0840513954E-04 + 9.5149677891E-03 -6.0904139543E-04 -1.0022749302E-02 + 2.4473451500E-04 -3.0976496218E-03 7.2484099430E-03 :LATVEC_SCALE: 1.5513524313E+01 1.5513524313E+01 1.5513524313E+01 :STRIO: - -1.0862350719E+00 -4.1952791389E-02 6.0157677844E-02 - -4.1952791389E-02 -6.1060582514E-01 -1.5380555867E-01 - 6.0157677844E-02 -1.5380555867E-01 -8.9380646521E-01 + -1.0862350719E+00 -4.1952791389E-02 6.0157677847E-02 + -4.1952791389E-02 -6.1060582513E-01 -1.5380555867E-01 + 6.0157677847E-02 -1.5380555867E-01 -8.9380646520E-01 :STRESS: - -8.8871620184E-01 -5.3169020725E-01 1.6694460834E+00 - -5.3169020725E-01 1.6429326162E+00 6.1947274409E-02 - 1.6694460834E+00 6.1947274409E-02 4.1875776713E-01 -:PRESIO: 8.6354912075E-01 -:PRES: -3.9099139382E-01 -:PRESIG: 8.9554558856E-01 + -8.8871620178E-01 -5.3169020725E-01 1.6694460835E+00 + -5.3169020725E-01 1.6429326162E+00 6.1947274406E-02 + 1.6694460835E+00 6.1947274406E-02 4.1875776716E-01 +:PRESIO: 8.6354912074E-01 +:PRES: -3.9099139387E-01 +:PRESIG: 8.9554558855E-01 +:TELST: 1.1200000000E+03 0.0000000000E+00 +:TIOST: 1.1217208429E+03 9.4984890055E-01 +:TENST: -3.2410873946E+00 7.0205644027E-05 +:KENST: 5.1619047482E-03 4.3709890759E-06 +:FENST: -3.2462492993E+00 6.6891018824E-05 +:UENST: -3.2455153009E+00 7.8892922628E-05 +:TSENST: -7.3399842212E-04 1.2722007949E-05 +:AVGV: + 3.8311580357E-04 + 4.5926500283E-04 +:MAXV: + 5.5011831375E-04 + 8.3722316081E-04 :MIND: Al - Al: 4.8865078585E+00 Si - Si: 4.7026232687E+00 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout index 8fcbcda2..a55f2d9d 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout @@ -2,7 +2,7 @@ * SPARC (version Sept 20, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 15:00:55 2023 * +* Start time: Wed Sep 20 16:29:03 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -32,6 +32,8 @@ MD_NSTEP: 10 ION_VEL_DSTR: 2 ION_VEL_DSTR_RAND: 0 ION_TEMP: 1120 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 123 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.1 TARGET_PRESSURE: 0 GPa @@ -122,26 +124,26 @@ Mesh spacing : 0.356373 (Bohr) Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2361523069E+00 1.290E-01 0.394 -2 -3.2426116274E+00 4.311E-02 0.109 -3 -3.2445871023E+00 1.977E-02 0.108 -4 -3.2454754190E+00 1.440E-02 0.107 -5 -3.2458656422E+00 9.557E-03 0.138 -6 -3.2460190138E+00 4.649E-03 0.115 -7 -3.2460737092E+00 1.740E-03 0.108 -8 -3.2460922332E+00 1.183E-03 0.105 -9 -3.2460980671E+00 5.558E-04 0.107 -10 -3.2460999404E+00 4.472E-04 0.148 +1 -3.2361523069E+00 1.290E-01 0.403 +2 -3.2426116274E+00 4.311E-02 0.111 +3 -3.2445871023E+00 1.977E-02 0.109 +4 -3.2454754190E+00 1.440E-02 0.108 +5 -3.2458656422E+00 9.557E-03 0.109 +6 -3.2460190138E+00 4.649E-03 0.109 +7 -3.2460737092E+00 1.740E-03 0.107 +8 -3.2460922332E+00 1.183E-03 0.107 +9 -3.2460980671E+00 5.558E-04 0.106 +10 -3.2460999404E+00 4.472E-04 0.105 11 -3.2461005508E+00 2.870E-04 0.104 -12 -3.2461007422E+00 1.699E-04 0.104 -13 -3.2461008024E+00 2.975E-05 0.103 -14 -3.2461008247E+00 2.039E-05 0.102 +12 -3.2461007422E+00 1.699E-04 0.105 +13 -3.2461008024E+00 2.975E-05 0.102 +14 -3.2461008247E+00 2.039E-05 0.103 15 -3.2461008320E+00 9.520E-06 0.103 16 -3.2461008347E+00 1.977E-06 0.101 17 -3.2461008356E+00 3.114E-06 0.101 18 -3.2461008358E+00 1.413E-06 0.100 19 -3.2461008361E+00 1.611E-06 0.101 -20 -3.2461008362E+00 2.554E-07 0.101 +20 -3.2461008362E+00 2.554E-07 0.100 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -155,11 +157,11 @@ Self and correction energy : -1.6501144711E+02 (Ha) Fermi level : 1.9816710044E-01 (Ha) RMS force : 1.3281979968E-02 (Ha/Bohr) Maximum force : 2.7073178910E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) +Time for force calculation : 0.062 (sec) Pressure : 8.3686531468E-01 (GPa) Maximum stress : 2.4727570484E+00 (GPa) -Time for stress calculation : 0.110 (sec) -MD step time : 2.703 (sec) +Time for stress calculation : 0.109 (sec) +MD step time : 2.625 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -179,9 +181,9 @@ Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 4 -3.2461336062E+00 8.299E-04 0.107 5 -3.2461334624E+00 1.042E-04 0.105 6 -3.2461334608E+00 2.661E-05 0.103 -7 -3.2461334590E+00 9.165E-06 0.100 -8 -3.2461334609E+00 3.433E-06 0.101 -9 -3.2461334600E+00 9.727E-07 0.099 +7 -3.2461334590E+00 9.165E-06 0.102 +8 -3.2461334609E+00 3.433E-06 0.102 +9 -3.2461334600E+00 9.727E-07 0.100 10 -3.2461334603E+00 3.340E-07 0.099 Total number of SCF: 10 ==================================================================== @@ -195,16 +197,16 @@ Self and correction energy : -1.6501143885E+02 (Ha) -Entropy*kb*T : -2.4364523326E-02 (Ha) Fermi level : 1.9705991656E-01 (Ha) RMS force : 1.3338510628E-02 (Ha/Bohr) -Maximum force : 2.7433784699E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) +Maximum force : 2.7433784700E-02 (Ha/Bohr) +Time for force calculation : 0.063 (sec) Pressure : 6.8725688823E-01 (GPa) -Maximum stress : 2.2913279623E+00 (GPa) -Time for stress calculation : 0.108 (sec) -MD step time : 1.252 (sec) +Maximum stress : 2.2913279622E+00 (GPa) +Time for stress calculation : 0.105 (sec) +MD step time : 1.249 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3614506854982 15.3614506854982 15.3614506854982 +LATVEC_SCALE: 15.3614506854983 15.3614506854983 15.3614506854983 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -214,16 +216,16 @@ Mesh spacing : 0.357243 (Bohr) Self Consistent Field (SCF#32) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462356341E+00 1.459E-02 0.112 +1 -3.2462356341E+00 1.459E-02 0.116 2 -3.2461681541E+00 4.982E-03 0.107 -3 -3.2461651117E+00 1.718E-03 0.105 -4 -3.2461646706E+00 8.241E-04 0.104 -5 -3.2461645289E+00 1.051E-04 0.103 +3 -3.2461651117E+00 1.718E-03 0.106 +4 -3.2461646706E+00 8.241E-04 0.106 +5 -3.2461645289E+00 1.051E-04 0.104 6 -3.2461645274E+00 2.718E-05 0.102 -7 -3.2461645256E+00 8.945E-06 0.101 +7 -3.2461645256E+00 8.945E-06 0.102 8 -3.2461645275E+00 3.365E-06 0.100 -9 -3.2461645265E+00 9.723E-07 0.097 -10 -3.2461645268E+00 3.395E-07 0.097 +9 -3.2461645265E+00 9.723E-07 0.102 +10 -3.2461645268E+00 3.395E-07 0.101 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -235,13 +237,13 @@ Exchange correlation energy : -4.1698256089E+01 (Ha) Self and correction energy : -1.6501143069E+02 (Ha) -Entropy*kb*T : -2.4031918542E-02 (Ha) Fermi level : 1.9594044907E-01 (Ha) -RMS force : 1.3386946780E-02 (Ha/Bohr) -Maximum force : 2.7748357464E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 5.4177307070E-01 (GPa) -Maximum stress : 2.1146822363E+00 (GPa) -Time for stress calculation : 0.107 (sec) -MD step time : 1.236 (sec) +RMS force : 1.3386946779E-02 (Ha/Bohr) +Maximum force : 2.7748357467E-02 (Ha/Bohr) +Time for force calculation : 0.062 (sec) +Pressure : 5.4177307050E-01 (GPa) +Maximum stress : 2.1146822361E+00 (GPa) +Time for stress calculation : 0.105 (sec) +MD step time : 1.249 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -255,15 +257,15 @@ Mesh spacing : 0.357683 (Bohr) Self Consistent Field (SCF#33) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2461923464E+00 1.089E-03 0.138 -2 -3.2461936230E+00 2.044E-04 0.103 -3 -3.2461936596E+00 8.710E-05 0.126 -4 -3.2461936621E+00 3.536E-05 0.117 -5 -3.2461936626E+00 1.959E-05 0.116 -6 -3.2461936626E+00 5.723E-06 0.112 -7 -3.2461936627E+00 2.452E-06 0.106 -8 -3.2461936628E+00 8.478E-07 0.097 -9 -3.2461936629E+00 2.533E-07 0.096 +1 -3.2461923464E+00 1.089E-03 0.108 +2 -3.2461936230E+00 2.044E-04 0.105 +3 -3.2461936596E+00 8.710E-05 0.135 +4 -3.2461936621E+00 3.536E-05 0.103 +5 -3.2461936626E+00 1.959E-05 0.104 +6 -3.2461936626E+00 5.723E-06 0.102 +7 -3.2461936627E+00 2.452E-06 0.104 +8 -3.2461936628E+00 8.478E-07 0.099 +9 -3.2461936629E+00 2.533E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -277,11 +279,11 @@ Self and correction energy : -1.6501142298E+02 (Ha) Fermi level : 1.9481027679E-01 (Ha) RMS force : 1.3428333842E-02 (Ha/Bohr) Maximum force : 2.8015672481E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 4.0120858944E-01 (GPa) -Maximum stress : 1.9430353678E+00 (GPa) -Time for stress calculation : 0.108 (sec) -MD step time : 1.216 (sec) +Time for force calculation : 0.062 (sec) +Pressure : 4.0120858935E-01 (GPa) +Maximum stress : 1.9430353677E+00 (GPa) +Time for stress calculation : 0.105 (sec) +MD step time : 1.159 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -295,15 +297,15 @@ Mesh spacing : 0.358125 (Bohr) Self Consistent Field (SCF#34) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462183222E+00 1.871E-03 0.106 -2 -3.2462205930E+00 2.227E-04 0.103 -3 -3.2462206316E+00 8.909E-05 0.102 -4 -3.2462206342E+00 3.160E-05 0.101 -5 -3.2462206345E+00 1.284E-05 0.100 -6 -3.2462206351E+00 5.728E-06 0.100 -7 -3.2462206350E+00 2.225E-06 0.098 -8 -3.2462206344E+00 5.243E-07 0.097 -9 -3.2462206347E+00 2.989E-07 0.097 +1 -3.2462183222E+00 1.871E-03 0.107 +2 -3.2462205930E+00 2.227E-04 0.104 +3 -3.2462206316E+00 8.909E-05 0.104 +4 -3.2462206342E+00 3.160E-05 0.102 +5 -3.2462206345E+00 1.284E-05 0.103 +6 -3.2462206351E+00 5.728E-06 0.101 +7 -3.2462206350E+00 2.225E-06 0.100 +8 -3.2462206344E+00 5.243E-07 0.098 +9 -3.2462206347E+00 2.989E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -317,11 +319,11 @@ Self and correction energy : -1.6501141561E+02 (Ha) Fermi level : 1.9367096514E-01 (Ha) RMS force : 1.3463858003E-02 (Ha/Bohr) Maximum force : 2.8234295493E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 2.6626762993E-01 (GPa) -Maximum stress : 1.7765350689E+00 (GPa) +Time for force calculation : 0.063 (sec) +Pressure : 2.6626763015E-01 (GPa) +Maximum stress : 1.7765350691E+00 (GPa) Time for stress calculation : 0.107 (sec) -MD step time : 1.110 (sec) +MD step time : 1.121 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -336,12 +338,12 @@ Mesh spacing : 0.358568 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2462430661E+00 1.894E-03 0.107 -2 -3.2462453512E+00 2.353E-04 0.103 -3 -3.2462453898E+00 1.186E-04 0.103 -4 -3.2462453909E+00 4.573E-05 0.101 -5 -3.2462453912E+00 1.982E-05 0.102 -6 -3.2462453912E+00 4.531E-06 0.100 -7 -3.2462453913E+00 2.812E-06 0.098 +2 -3.2462453512E+00 2.353E-04 0.105 +3 -3.2462453898E+00 1.186E-04 0.134 +4 -3.2462453909E+00 4.573E-05 0.103 +5 -3.2462453912E+00 1.982E-05 0.103 +6 -3.2462453912E+00 4.531E-06 0.102 +7 -3.2462453913E+00 2.812E-06 0.100 8 -3.2462453909E+00 1.173E-06 0.099 9 -3.2462453910E+00 3.130E-07 0.097 Total number of SCF: 9 @@ -357,15 +359,15 @@ Self and correction energy : -1.6501140829E+02 (Ha) Fermi level : 1.9252436011E-01 (Ha) RMS force : 1.3494940816E-02 (Ha/Bohr) Maximum force : 2.8620192053E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : 1.3767420060E-01 (GPa) -Maximum stress : 1.6331766038E+00 (GPa) -Time for stress calculation : 0.107 (sec) -MD step time : 1.115 (sec) +Time for force calculation : 0.063 (sec) +Pressure : 1.3767420038E-01 (GPa) +Maximum stress : 1.6331766039E+00 (GPa) +Time for stress calculation : 0.106 (sec) +MD step time : 1.154 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4375201852041 15.4375201852041 15.4375201852041 +LATVEC_SCALE: 15.437520185204 15.437520185204 15.437520185204 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -376,14 +378,14 @@ Mesh spacing : 0.359012 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2462657425E+00 1.893E-03 0.107 -2 -3.2462680682E+00 2.267E-04 0.114 -3 -3.2462681070E+00 9.395E-05 0.104 -4 -3.2462681094E+00 3.354E-05 0.101 -5 -3.2462681098E+00 1.553E-05 0.103 -6 -3.2462681100E+00 5.905E-06 0.102 -7 -3.2462681103E+00 2.421E-06 0.100 -8 -3.2462681101E+00 7.592E-07 0.098 -9 -3.2462681101E+00 2.181E-07 0.125 +2 -3.2462680682E+00 2.267E-04 0.104 +3 -3.2462681070E+00 9.395E-05 0.103 +4 -3.2462681094E+00 3.354E-05 0.105 +5 -3.2462681098E+00 1.553E-05 0.102 +6 -3.2462681100E+00 5.905E-06 0.100 +7 -3.2462681103E+00 2.421E-06 0.101 +8 -3.2462681101E+00 7.592E-07 0.099 +9 -3.2462681101E+00 2.181E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -397,15 +399,15 @@ Self and correction energy : -1.6501140090E+02 (Ha) Fermi level : 1.9137255776E-01 (Ha) RMS force : 1.3523182269E-02 (Ha/Bohr) Maximum force : 2.9143967065E-02 (Ha/Bohr) -Time for force calculation : 0.067 (sec) -Pressure : 1.6109144022E-02 (GPa) +Time for force calculation : 0.062 (sec) +Pressure : 1.6109144088E-02 (GPa) Maximum stress : 1.6450849968E+00 (GPa) Time for stress calculation : 0.106 (sec) -MD step time : 1.161 (sec) +MD step time : 1.122 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566003463412 15.4566003463412 15.4566003463412 +LATVEC_SCALE: 15.4566003463409 15.4566003463409 15.4566003463409 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -415,12 +417,12 @@ Mesh spacing : 0.359456 (Bohr) Self Consistent Field (SCF#37) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462867289E+00 1.886E-03 0.105 -2 -3.2462890350E+00 2.343E-04 0.104 -3 -3.2462890738E+00 1.025E-04 0.102 -4 -3.2462890757E+00 3.972E-05 0.102 -5 -3.2462890763E+00 1.930E-05 0.105 -6 -3.2462890759E+00 5.315E-06 0.099 +1 -3.2462867289E+00 1.886E-03 0.108 +2 -3.2462890350E+00 2.343E-04 0.105 +3 -3.2462890738E+00 1.025E-04 0.104 +4 -3.2462890757E+00 3.972E-05 0.103 +5 -3.2462890763E+00 1.930E-05 0.103 +6 -3.2462890759E+00 5.315E-06 0.102 7 -3.2462890765E+00 2.532E-06 0.100 8 -3.2462890763E+00 9.401E-07 0.099 9 -3.2462890762E+00 2.690E-07 0.098 @@ -437,15 +439,15 @@ Self and correction energy : -1.6501139329E+02 (Ha) Fermi level : 1.9021777113E-01 (Ha) RMS force : 1.3550237037E-02 (Ha/Bohr) Maximum force : 2.9625486205E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : -9.7818430572E-02 (GPa) -Maximum stress : 1.6545438890E+00 (GPa) -Time for stress calculation : 0.135 (sec) -MD step time : 1.147 (sec) +Time for force calculation : 0.062 (sec) +Pressure : -9.7818430625E-02 (GPa) +Maximum stress : 1.6545438891E+00 (GPa) +Time for stress calculation : 0.107 (sec) +MD step time : 1.127 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4756418603136 15.4756418603136 15.4756418603136 +LATVEC_SCALE: 15.4756418603132 15.4756418603132 15.4756418603132 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -455,15 +457,15 @@ Mesh spacing : 0.359899 (Bohr) Self Consistent Field (SCF#38) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463061285E+00 1.871E-03 0.105 -2 -3.2463084451E+00 2.254E-04 0.105 -3 -3.2463084845E+00 1.032E-04 0.102 -4 -3.2463084865E+00 4.000E-05 0.102 -5 -3.2463084869E+00 1.998E-05 0.102 -6 -3.2463084867E+00 4.742E-06 0.100 +1 -3.2463061285E+00 1.871E-03 0.109 +2 -3.2463084451E+00 2.254E-04 0.104 +3 -3.2463084845E+00 1.032E-04 0.105 +4 -3.2463084865E+00 4.000E-05 0.103 +5 -3.2463084869E+00 1.998E-05 0.103 +6 -3.2463084867E+00 4.742E-06 0.101 7 -3.2463084870E+00 2.362E-06 0.099 -8 -3.2463084868E+00 8.547E-07 0.097 -9 -3.2463084872E+00 2.823E-07 0.096 +8 -3.2463084868E+00 8.547E-07 0.101 +9 -3.2463084872E+00 2.823E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -477,15 +479,15 @@ Self and correction energy : -1.6501138571E+02 (Ha) Fermi level : 1.8906214635E-01 (Ha) RMS force : 1.3577771406E-02 (Ha/Bohr) Maximum force : 3.0063144578E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : -2.0368945150E-01 (GPa) +Time for force calculation : 0.062 (sec) +Pressure : -2.0368945149E-01 (GPa) Maximum stress : 1.6616707013E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.127 (sec) +Time for stress calculation : 0.105 (sec) +MD step time : 1.124 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4946224878529 15.4946224878529 15.4946224878529 +LATVEC_SCALE: 15.4946224878525 15.4946224878525 15.4946224878525 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -495,15 +497,15 @@ Mesh spacing : 0.36034 (Bohr) Self Consistent Field (SCF#39) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463240851E+00 1.887E-03 0.106 -2 -3.2463264391E+00 2.388E-04 0.104 -3 -3.2463264780E+00 1.008E-04 0.104 -4 -3.2463264801E+00 3.683E-05 0.104 +1 -3.2463240851E+00 1.887E-03 0.109 +2 -3.2463264391E+00 2.388E-04 0.106 +3 -3.2463264780E+00 1.008E-04 0.103 +4 -3.2463264801E+00 3.683E-05 0.103 5 -3.2463264806E+00 1.824E-05 0.102 6 -3.2463264805E+00 5.587E-06 0.100 -7 -3.2463264809E+00 2.591E-06 0.099 -8 -3.2463264808E+00 8.932E-07 0.098 -9 -3.2463264808E+00 2.204E-07 0.096 +7 -3.2463264809E+00 2.591E-06 0.100 +8 -3.2463264808E+00 8.932E-07 0.099 +9 -3.2463264808E+00 2.204E-07 0.098 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -517,15 +519,15 @@ Self and correction energy : -1.6501137848E+02 (Ha) Fermi level : 1.8790756845E-01 (Ha) RMS force : 1.3607346808E-02 (Ha/Bohr) Maximum force : 3.0455071829E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : -3.0139256362E-01 (GPa) +Time for force calculation : 0.063 (sec) +Pressure : -3.0139256352E-01 (GPa) Maximum stress : 1.6665857891E+00 (GPa) Time for stress calculation : 0.106 (sec) -MD step time : 1.115 (sec) +MD step time : 1.123 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.5135243128363 15.5135243128363 15.5135243128363 +LATVEC_SCALE: 15.513524312836 15.513524312836 15.513524312836 CHEB_DEGREE: 22 *************************************************************************** Reinitialization @@ -535,15 +537,15 @@ Mesh spacing : 0.36078 (Bohr) Self Consistent Field (SCF#40) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463407757E+00 1.865E-03 0.108 +1 -3.2463407757E+00 1.865E-03 0.107 2 -3.2463431206E+00 2.261E-04 0.103 -3 -3.2463431600E+00 9.336E-05 0.102 -4 -3.2463431625E+00 3.305E-05 0.102 +3 -3.2463431600E+00 9.336E-05 0.104 +4 -3.2463431625E+00 3.305E-05 0.103 5 -3.2463431629E+00 1.345E-05 0.102 -6 -3.2463431628E+00 4.805E-06 0.100 +6 -3.2463431628E+00 4.805E-06 0.101 7 -3.2463431631E+00 2.038E-06 0.100 8 -3.2463431628E+00 6.886E-07 0.098 -9 -3.2463431632E+00 2.734E-07 0.097 +9 -3.2463431632E+00 2.734E-07 0.102 Total number of SCF: 9 ==================================================================== Energy and force calculation @@ -557,15 +559,15 @@ Self and correction energy : -1.6501137131E+02 (Ha) Fermi level : 1.8675587377E-01 (Ha) RMS force : 1.3640376113E-02 (Ha/Bohr) Maximum force : 3.0799522256E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : -3.9099139382E-01 (GPa) -Maximum stress : 1.6694460834E+00 (GPa) -Time for stress calculation : 0.106 (sec) -MD step time : 1.114 (sec) +Time for force calculation : 0.063 (sec) +Pressure : -3.9099139387E-01 (GPa) +Maximum stress : 1.6694460835E+00 (GPa) +Time for stress calculation : 0.119 (sec) +MD step time : 1.135 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 14.330 sec +Total walltime : 14.223 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt new file mode 100644 index 00000000..abb8f541 --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt @@ -0,0 +1,43 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.15 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +TARGET_PRESSURE: 0.1 GPa +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 400 +NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 72 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd new file mode 100644 index 00000000..3d7a8881 --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd @@ -0,0 +1,1070 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 51.37 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400 +:TEN: -2.6048845451E+00 +:KEN: 1.0830495547E-02 +:KENIG: 1.1400521628E-02 +:FEN: -2.6157150407E+00 +:UEN: -2.6085105467E+00 +:TSEN: -7.2044940190E-03 +:NPT_NP_HAMIL: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 + 0.0000000000E+00 0.0000000000E+00 1.2598160659E+01 + 0.0000000000E+00 6.2990803296E+00 0.0000000000E+00 + 0.0000000000E+00 6.2990803296E+00 6.2990803296E+00 + 0.0000000000E+00 6.2990803296E+00 1.2598160659E+01 + 0.0000000000E+00 1.2598160659E+01 0.0000000000E+00 + 0.0000000000E+00 1.2598160659E+01 6.2990803296E+00 + 0.0000000000E+00 1.2598160659E+01 1.2598160659E+01 + 6.2990803296E+00 0.0000000000E+00 0.0000000000E+00 + 6.2990803296E+00 0.0000000000E+00 6.2990803296E+00 + 6.2990803296E+00 0.0000000000E+00 1.2598160659E+01 + 6.2990803296E+00 6.2990803296E+00 0.0000000000E+00 + 6.2990803296E+00 6.2990803296E+00 6.2990803296E+00 + 6.2990803296E+00 6.2990803296E+00 1.2598160659E+01 + 6.2990803296E+00 1.2598160659E+01 0.0000000000E+00 + 6.2990803296E+00 1.2598160659E+01 6.2990803296E+00 + 6.2990803296E+00 1.2598160659E+01 1.2598160659E+01 + 1.2598160659E+01 0.0000000000E+00 0.0000000000E+00 + 1.2598160659E+01 0.0000000000E+00 6.2990803296E+00 +:V: + -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 + 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 + 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 + -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 + 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 + -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 + -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 + 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 + 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 + -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 + 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 + 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 + 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 + 7.8609552254E-04 3.4903251115E-04 -5.0995713773E-05 + -6.9672186847E-04 5.7127171699E-04 -2.9842613860E-04 + 6.0936489813E-05 -8.3800668387E-04 -5.9302851573E-05 + -3.2116552146E-04 5.9649571820E-04 -2.8067877708E-05 + -1.4190760424E-04 9.6824119483E-06 -4.3002551677E-04 + 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 + -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 +:F: + -3.1866112410E-03 1.4701996285E-07 3.2888421428E-04 + -3.1867954752E-03 1.5032278399E-07 -3.2888430364E-04 + 1.1727401397E-02 1.4929994354E-07 -1.0380454690E-07 + 1.2514166480E-02 -2.4253928969E-04 1.2605254437E-04 + 1.2514171161E-02 -2.4255644261E-04 -1.2589451114E-04 + 1.3273613148E-02 -5.5095012887E-05 -1.6492650194E-07 + 1.2514164670E-02 2.4239751540E-04 1.2604727844E-04 + 1.2514157001E-02 2.4240861010E-04 -1.2588934881E-04 + 1.3273633099E-02 5.4946826323E-05 -1.6576477695E-07 + 3.1913551821E-03 1.4562972524E-07 3.2898805591E-04 + 3.1910260354E-03 1.4386503916E-07 -3.2899910375E-04 + -1.1727584153E-02 1.5102972544E-07 -9.5691887420E-08 + -1.2514215906E-02 -2.4258730012E-04 1.2600913057E-04 + -1.2514203315E-02 -2.4260605839E-04 -1.2584865376E-04 + -1.3273582827E-02 -5.5074605892E-05 -1.6528191973E-07 + -1.2514189615E-02 2.4244806913E-04 1.2600623858E-04 + -1.2514186081E-02 2.4246230788E-04 -1.2585031921E-04 + -1.3273617289E-02 5.4921771220E-05 -1.6416205399E-07 + -4.5822993346E-06 6.0336433704E-09 1.1883406359E-02 + -4.1199725805E-06 -1.9591284247E-08 -1.1883167949E-02 +:LATVEC_SCALE: 1.8897259886E+01 1.8897259886E+01 1.8897259886E+01 +:STRIO: + -7.0673226472E-01 7.4793787646E-02 -1.3794693761E-01 + 7.4793787646E-02 -7.2221946268E-01 2.9489630075E-02 + -1.3794693761E-01 2.9489630075E-02 -4.5977651246E-01 +:STRESS: + 4.9507331870E+00 9.4732682424E-08 5.4550981827E-07 + 9.4732682424E-08 5.5272748506E+00 5.4325335796E-08 + 5.4550981827E-07 5.4325335796E-08 5.7978303421E+00 +:PRESIO: 6.2957607995E-01 +:PRES: -5.4252794599E+00 +:PRESIG: 6.6271166311E-01 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.4000000000E+03 0.0000000000E+00 +:TENST: -2.6048845451E+00 0.0000000000E+00 +:KENST: 1.0830495547E-02 0.0000000000E+00 +:FENST: -2.6157150407E+00 0.0000000000E+00 +:UENST: -2.6085105467E+00 0.0000000000E+00 +:TSENST: -7.2044940190E-03 0.0000000000E+00 +:AVGV: + 6.6567395463E-04 + 3.9054116326E-04 +:MAXV: + 1.0262755809E-03 + 3.9160634742E-04 +:MIND: +Al - Al: 6.2990803296E+00 +C - C: 6.2990803296E+00 +Al - C: 6.2990803296E+00 +:MDSTEP: 2 +:MDTM: 35.93 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400.96195349409 +:TEN: -2.6048929538E+00 +:KEN: 1.0834836561E-02 +:KENIG: 1.1405091117E-02 +:FEN: -2.6157277904E+00 +:UEN: -2.6085282153E+00 +:TSEN: -7.1995750937E-03 +:NPT_NP_HAMIL: 0.0000000000E+00 +:R: + 1.8896924889E+01 2.8425249151E-02 1.8169533871E-02 + 1.4889630982E-03 1.8890757585E+01 6.3204559399E+00 + 2.7069969543E-02 1.8878486008E+01 1.2585433346E+01 + 1.8884084497E+01 6.2934412397E+00 1.8878699068E+01 + 1.2282690359E-02 6.3158239926E+00 6.2976734681E+00 + 1.8890586250E+01 6.3143627312E+00 1.2595685440E+01 + 1.8864860341E+01 1.2573649314E+01 1.0996861146E-02 + 2.2054212231E-03 1.2603583090E+01 6.3153287840E+00 + 1.9257371233E-02 1.2578553903E+01 1.2604229386E+01 + 6.2806885432E+00 1.8896135013E+01 1.8871711582E+01 + 6.3000109956E+00 7.9850162395E-04 6.2863429280E+00 + 6.3027094868E+00 1.8877616954E+01 1.2616134586E+01 + 6.3213647843E+00 6.2971369972E+00 1.5733882288E-02 + 6.3311435010E+00 6.3135011749E+00 6.2969675277E+00 + 6.2698155196E+00 6.3226953484E+00 1.2585822930E+01 + 6.3011644867E+00 1.2563524439E+01 1.8894812008E+01 + 6.2853678942E+00 1.2622828629E+01 6.2979153941E+00 + 6.2927522595E+00 1.2598562489E+01 1.2580382441E+01 + 1.2606374701E+01 7.5604872885E-03 1.2651831560E-02 + 1.2583163664E+01 1.8895533638E+01 6.2925499378E+00 +:V: + -8.0900384456E-06 6.8757262199E-04 4.3949919235E-04 + 3.6016228250E-05 -1.5726970737E-04 5.1705516386E-04 + 6.5479003673E-04 -4.5410442430E-04 -3.0784873093E-04 + -3.1868370236E-04 -1.3639843124E-04 -4.4894937763E-04 + 2.9710352126E-04 4.0501346547E-04 -3.4025455016E-05 + -1.6141411249E-04 3.6966730791E-04 -5.9862896059E-05 + -7.8369294498E-04 -5.9289124150E-04 2.6600085762E-04 + 5.3346489416E-05 1.3117083377E-04 3.9303542256E-04 + 4.6581267101E-04 -4.7425511662E-04 1.4680488125E-04 + -4.4487083768E-04 -2.7196207086E-05 -6.1796827186E-04 + 2.2516069752E-05 1.9314794827E-05 -3.0809760488E-04 + 8.7789329117E-05 -4.7512579093E-04 4.3477736568E-04 + 5.3903855920E-04 -4.7002499603E-05 3.8058370717E-04 + 7.7557396607E-04 3.4882729802E-04 -5.1101305085E-05 + -7.0787621388E-04 5.7122330697E-04 -2.9842517120E-04 + 5.0417633170E-05 -8.3779979080E-04 -5.9196718907E-05 + -3.3168295861E-04 5.9669730524E-04 -2.8173555418E-05 + -1.5306403543E-04 9.7285397965E-06 -4.3002406056E-04 + 1.9869654973E-04 1.8287910304E-04 3.0603260335E-04 + -3.6275054903E-04 -4.1742731067E-05 -1.5795749534E-04 +:F: + -3.2321610281E-03 7.6276383163E-04 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1.4531982180E-03 + -1.3977052287E-02 3.3013053560E-03 1.1898502778E-03 + -1.4807479923E-02 -2.7463417961E-04 -2.1736625126E-03 + 5.4798349396E-03 -4.0804343332E-04 1.6145506127E-02 + -4.7417119872E-03 6.6822395948E-04 -1.5805666037E-02 +:LATVEC_SCALE: 1.8897235388E+01 1.8897235388E+01 1.8897232711E+01 +:STRIO: + -7.2133187763E-01 9.9838036980E-02 -1.4899018621E-01 + 9.9838036980E-02 -7.3571115933E-01 2.6182436198E-02 + -1.4899018621E-01 2.6182436198E-02 -4.9154570225E-01 +:STRESS: + 4.8234466777E+00 -1.6305778316E-02 -8.0772517701E-03 + -1.6305778316E-02 5.4606768948E+00 2.0494892441E-02 + -8.0772517701E-03 2.0494892441E-02 5.8066436247E+00 +:PRESIO: 6.4952957974E-01 +:PRES: -5.3635890657E+00 +:PRESIG: 6.9058050945E-01 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.4401082781E+03 3.5108326326E+01 +:TENST: -2.6049716025E+00 9.0882537608E-05 +:KENST: 1.1011492433E-02 1.5843357164E-04 +:FENST: -2.6159830950E+00 2.4683636740E-04 +:UENST: -2.6088370727E+00 2.9746951581E-04 +:TSENST: -7.1460222919E-03 5.0655049103E-05 +:AVGV: + 6.7124276751E-04 + 5.5984755683E-04 +:MAXV: + 1.0284224609E-03 + 5.8665386540E-04 +:MIND: +Al - Al: 5.9095534505E+00 +C - C: 1.9766162637E+01 +Al - C: 6.2152326064E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout new file mode 100644 index 00000000..8f8eb45a --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout @@ -0,0 +1,605 @@ +*************************************************************************** +* SPARC (version Sept 20, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Wed Sep 20 20:08:04 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 126 126 126 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 72 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 12 +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 400 +TARGET_PRESSURE: 0.1 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 24 +NP_DOMAIN_PARAL: 1 2 2 +NP_DOMAIN_PHI_PARAL: 4 4 6 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing : 0.149978 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.out +MD output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.90 6.90 6.90 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 8.13 GB +Estimated memory per processor : 86.74 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.5791954979E+00 2.171E-01 6.857 +2 -2.6335606291E+00 5.866E-01 2.216 +3 -2.6175418393E+00 2.849E-01 2.148 +4 -2.6168400908E+00 2.580E-01 2.102 +5 -2.6173120747E+00 2.240E-01 2.117 +6 -2.6158813137E+00 9.287E-02 2.244 +7 -2.6164699202E+00 1.779E-01 2.064 +8 -2.6157102027E+00 1.303E-02 2.056 +9 -2.6157145246E+00 1.250E-02 2.010 +10 -2.6157188281E+00 1.415E-02 2.005 +11 -2.6157152301E+00 7.988E-03 1.991 +12 -2.6157145514E+00 1.460E-03 1.993 +13 -2.6157148642E+00 1.052E-03 1.970 +14 -2.6157149468E+00 2.763E-04 1.957 +15 -2.6157150140E+00 1.650E-04 1.937 +16 -2.6157150364E+00 1.108E-04 1.911 +17 -2.6157150391E+00 4.114E-05 1.864 +18 -2.6157150411E+00 2.553E-05 1.849 +19 -2.6157150401E+00 2.151E-05 1.863 +20 -2.6157150406E+00 6.415E-06 1.856 +21 -2.6157150409E+00 3.249E-06 1.801 +22 -2.6157150405E+00 1.800E-06 1.803 +23 -2.6157150407E+00 9.347E-07 1.733 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157150407E+00 (Ha/atom) +Total free energy : -5.2314300814E+01 (Ha) +Band structure energy : -9.0955901626E+00 (Ha) +Exchange correlation energy : -2.0462212486E+01 (Ha) +Self and correction energy : -7.6945325391E+01 (Ha) +-Entropy*kb*T : -1.4408988038E-01 (Ha) +Fermi level : -2.8344072123E-02 (Ha) +RMS force : 1.0663862539E-02 (Ha/Bohr) +Maximum force : 1.3273746827E-02 (Ha/Bohr) +Time for force calculation : 0.131 (sec) +Pressure : -5.4252794599E+00 (GPa) +Maximum stress : 5.7978303421E+00 (GPa) +Time for stress calculation : 0.170 (sec) +MD step time : 51.372 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972593431804 18.8972593431804 18.8972592863642 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159342678E+00 3.741E-02 2.148 +2 -2.6165033150E+00 1.869E-01 2.094 +3 -2.6157840035E+00 5.259E-02 2.103 +4 -2.6159155500E+00 9.114E-02 2.044 +5 -2.6157280663E+00 3.543E-03 2.038 +6 -2.6157269784E+00 2.056E-03 1.991 +7 -2.6157270864E+00 1.067E-03 1.994 +8 -2.6157273726E+00 5.789E-04 2.005 +9 -2.6157275923E+00 3.468E-04 1.960 +10 -2.6157277297E+00 1.603E-04 1.951 +11 -2.6157277771E+00 1.066E-04 1.884 +12 -2.6157277854E+00 6.889E-05 1.945 +13 -2.6157277862E+00 4.664E-05 1.898 +14 -2.6157277874E+00 1.274E-05 1.847 +15 -2.6157277878E+00 9.241E-06 1.860 +16 -2.6157277874E+00 3.492E-06 1.804 +17 -2.6157277892E+00 1.809E-06 1.777 +18 -2.6157277904E+00 6.561E-07 1.778 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157277904E+00 (Ha/atom) +Total free energy : -5.2314555807E+01 (Ha) +Band structure energy : -9.0965391018E+00 (Ha) +Exchange correlation energy : -2.0462553551E+01 (Ha) +Self and correction energy : -7.6945325713E+01 (Ha) +-Entropy*kb*T : -1.4399150187E-01 (Ha) +Fermi level : -2.8372348557E-02 (Ha) +RMS force : 1.0677467070E-02 (Ha/Bohr) +Maximum force : 1.3505947563E-02 (Ha/Bohr) +Time for force calculation : 0.102 (sec) +Pressure : -5.4244788280E+00 (GPa) +Maximum stress : 5.8009761136E+00 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 35.926 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972582577915 18.8972582577915 18.8972580867378 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159683987E+00 3.806E-02 2.202 +2 -2.6165670285E+00 1.900E-01 2.057 +3 -2.6158170030E+00 5.373E-02 2.064 +4 -2.6159505945E+00 9.216E-02 2.073 +5 -2.6157589212E+00 3.590E-03 2.064 +6 -2.6157577759E+00 2.148E-03 1.985 +7 -2.6157578658E+00 1.089E-03 1.997 +8 -2.6157581643E+00 5.950E-04 1.997 +9 -2.6157583925E+00 3.646E-04 1.984 +10 -2.6157585389E+00 1.642E-04 1.976 +11 -2.6157585904E+00 1.136E-04 1.886 +12 -2.6157585996E+00 6.609E-05 1.880 +13 -2.6157586003E+00 4.644E-05 1.865 +14 -2.6157586013E+00 1.391E-05 1.884 +15 -2.6157586019E+00 9.490E-06 1.878 +16 -2.6157586015E+00 3.367E-06 1.816 +17 -2.6157586030E+00 1.871E-06 1.787 +18 -2.6157586042E+00 6.703E-07 1.774 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157586042E+00 (Ha/atom) +Total free energy : -5.2315172084E+01 (Ha) +Band structure energy : -9.0978459277E+00 (Ha) +Exchange correlation energy : -2.0463517017E+01 (Ha) +Self and correction energy : -7.6945326809E+01 (Ha) +-Entropy*kb*T : -1.4383617482E-01 (Ha) +Fermi level : -2.8414334332E-02 (Ha) +RMS force : 1.0736121319E-02 (Ha/Bohr) +Maximum force : 1.3774571917E-02 (Ha/Bohr) +Time for force calculation : 0.102 (sec) +Pressure : -5.4220882625E+00 (GPa) +Maximum stress : 5.8035203849E+00 (GPa) +Time for stress calculation : 0.195 (sec) +MD step time : 36.060 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972566301108 18.8972566301108 18.8972562866224 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6156887583E+00 3.573E-03 2.007 +2 -2.6158064354E+00 5.285E-03 1.944 +3 -2.6158085898E+00 9.437E-03 1.949 +4 -2.6158067174E+00 7.192E-04 1.910 +5 -2.6158068823E+00 3.033E-03 1.913 +6 -2.6158067302E+00 1.572E-04 1.887 +7 -2.6158067281E+00 4.817E-05 1.857 +8 -2.6158067282E+00 4.375E-05 1.858 +9 -2.6158067285E+00 2.757E-05 1.874 +10 -2.6158067294E+00 9.500E-06 1.832 +11 -2.6158067300E+00 6.674E-06 1.832 +12 -2.6158067317E+00 3.263E-06 1.778 +13 -2.6158067305E+00 4.844E-06 1.771 +14 -2.6158067322E+00 9.216E-07 1.761 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158067322E+00 (Ha/atom) +Total free energy : -5.2316134644E+01 (Ha) +Band structure energy : -9.0994679434E+00 (Ha) +Exchange correlation energy : -2.0465114933E+01 (Ha) +Self and correction energy : -7.6945327848E+01 (Ha) +-Entropy*kb*T : -1.4362202211E-01 (Ha) +Fermi level : -2.8469857715E-02 (Ha) +RMS force : 1.0847669702E-02 (Ha/Bohr) +Maximum force : 1.4075249112E-02 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : -5.4181792067E+00 (GPa) +Maximum stress : 5.8055241858E+00 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 26.927 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972544601099 18.8972544601099 18.89725388501 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157559740E+00 3.512E-03 1.968 +2 -2.6158708727E+00 3.032E-03 2.020 +3 -2.6158756545E+00 1.515E-02 1.946 +4 -2.6158718547E+00 2.795E-03 1.910 +5 -2.6158717146E+00 9.949E-04 1.864 +6 -2.6158717026E+00 1.178E-04 1.865 +7 -2.6158717006E+00 6.253E-05 1.874 +8 -2.6158717003E+00 3.655E-05 1.895 +9 -2.6158717014E+00 2.141E-05 1.860 +10 -2.6158717018E+00 1.020E-05 1.834 +11 -2.6158717027E+00 4.742E-06 1.817 +12 -2.6158717043E+00 3.187E-06 1.772 +13 -2.6158717028E+00 2.007E-06 1.747 +14 -2.6158717046E+00 2.222E-06 1.761 +15 -2.6158717049E+00 7.365E-07 1.774 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158717049E+00 (Ha/atom) +Total free energy : -5.2317434099E+01 (Ha) +Band structure energy : -9.1013698184E+00 (Ha) +Exchange correlation energy : -2.0467356864E+01 (Ha) +Self and correction energy : -7.6945328245E+01 (Ha) +-Entropy*kb*T : -1.4334663263E-01 (Ha) +Fermi level : -2.8537683686E-02 (Ha) +RMS force : 1.1008697256E-02 (Ha/Bohr) +Maximum force : 1.4402449197E-02 (Ha/Bohr) +Time for force calculation : 0.100 (sec) +Pressure : -5.4127428651E+00 (GPa) +Maximum stress : 5.8069763679E+00 (GPa) +Time for stress calculation : 0.165 (sec) +MD step time : 28.676 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972517469893 18.8972517469893 18.8972508798644 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158370795E+00 3.514E-03 1.971 +2 -2.6159523144E+00 9.905E-04 1.991 +3 -2.6159534486E+00 2.621E-03 1.954 +4 -2.6159533672E+00 1.384E-03 1.950 +5 -2.6159533697E+00 1.332E-03 1.979 +6 -2.6159533442E+00 4.975E-04 1.931 +7 -2.6159533378E+00 7.055E-05 1.845 +8 -2.6159533375E+00 3.745E-05 1.929 +9 -2.6159533389E+00 2.446E-05 1.949 +10 -2.6159533391E+00 1.401E-05 1.846 +11 -2.6159533395E+00 3.979E-06 1.842 +12 -2.6159533413E+00 2.712E-06 1.797 +13 -2.6159533399E+00 1.958E-06 1.757 +14 -2.6159533417E+00 1.382E-06 1.755 +15 -2.6159533430E+00 5.134E-07 1.746 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159533430E+00 (Ha/atom) +Total free energy : -5.2319066861E+01 (Ha) +Band structure energy : -9.1036000245E+00 (Ha) +Exchange correlation energy : -2.0470234811E+01 (Ha) +Self and correction energy : -7.6945328068E+01 (Ha) +-Entropy*kb*T : -1.4300740384E-01 (Ha) +Fermi level : -2.8617827687E-02 (Ha) +RMS force : 1.1205495929E-02 (Ha/Bohr) +Maximum force : 1.4751627741E-02 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : -5.4057552876E+00 (GPa) +Maximum stress : 5.8078274390E+00 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 29.003 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972484886197 18.8972484886197 18.8972472675005 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159359143E+00 3.522E-03 1.961 +2 -2.6160523471E+00 2.065E-03 1.967 +3 -2.6160552279E+00 9.198E-03 1.969 +4 -2.6160533229E+00 1.039E-03 1.870 +5 -2.6160534785E+00 3.046E-03 1.900 +6 -2.6160533247E+00 1.687E-04 1.877 +7 -2.6160533230E+00 5.961E-05 1.851 +8 -2.6160533224E+00 4.860E-05 1.867 +9 -2.6160533239E+00 3.342E-05 1.874 +10 -2.6160533242E+00 1.231E-05 1.847 +11 -2.6160533246E+00 6.354E-06 1.835 +12 -2.6160533265E+00 5.423E-06 1.727 +13 -2.6160533259E+00 4.662E-06 1.761 +14 -2.6160533255E+00 1.272E-06 1.782 +15 -2.6160533272E+00 4.855E-07 1.741 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160533272E+00 (Ha/atom) +Total free energy : -5.2321066544E+01 (Ha) +Band structure energy : -9.1061861549E+00 (Ha) +Exchange correlation energy : -2.0473754374E+01 (Ha) +Self and correction energy : -7.6945327758E+01 (Ha) +-Entropy*kb*T : -1.4260207379E-01 (Ha) +Fermi level : -2.8710386989E-02 (Ha) +RMS force : 1.1427453789E-02 (Ha/Bohr) +Maximum force : 1.5117737156E-02 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : -5.3973566952E+00 (GPa) +Maximum stress : 5.8082137048E+00 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 28.642 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972446809219 18.8972446809219 18.897243041889 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160541567E+00 3.523E-03 1.994 +2 -2.6161710575E+00 1.905E-03 2.063 +3 -2.6161747431E+00 1.249E-02 1.925 +4 -2.6161721236E+00 1.181E-03 1.968 +5 -2.6161722128E+00 2.125E-03 1.927 +6 -2.6161721168E+00 1.705E-04 1.901 +7 -2.6161721131E+00 6.582E-05 1.987 +8 -2.6161721126E+00 3.855E-05 1.869 +9 -2.6161721140E+00 2.541E-05 1.881 +10 -2.6161721145E+00 1.133E-05 1.881 +11 -2.6161721148E+00 6.221E-06 1.902 +12 -2.6161721166E+00 8.208E-06 1.776 +13 -2.6161721148E+00 3.295E-06 1.767 +14 -2.6161721173E+00 1.185E-06 1.914 +15 -2.6161721168E+00 5.743E-07 1.739 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161721168E+00 (Ha/atom) +Total free energy : -5.2323442335E+01 (Ha) +Band structure energy : -9.1091234656E+00 (Ha) +Exchange correlation energy : -2.0477921142E+01 (Ha) +Self and correction energy : -7.6945327695E+01 (Ha) +-Entropy*kb*T : -1.4212995608E-01 (Ha) +Fermi level : -2.8814609852E-02 (Ha) +RMS force : 1.1667624706E-02 (Ha/Bohr) +Maximum force : 1.5525987641E-02 (Ha/Bohr) +Time for force calculation : 0.103 (sec) +Pressure : -5.3875438556E+00 (GPa) +Maximum stress : 5.8081599611E+00 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 29.258 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972403172684 18.8972403172684 18.8972381939712 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161903994E+00 3.542E-03 1.976 +2 -2.6163080288E+00 2.787E-03 1.940 +3 -2.6163120764E+00 1.266E-02 1.948 +4 -2.6163092548E+00 3.617E-03 1.918 +5 -2.6163090382E+00 1.135E-03 1.872 +6 -2.6163090245E+00 1.314E-04 1.882 +7 -2.6163090239E+00 7.252E-05 1.856 +8 -2.6163090228E+00 4.395E-05 1.927 +9 -2.6163090248E+00 2.553E-05 1.866 +10 -2.6163090246E+00 1.138E-05 1.853 +11 -2.6163090254E+00 5.579E-06 1.819 +12 -2.6163090272E+00 2.113E-06 1.806 +13 -2.6163090259E+00 9.576E-07 1.897 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6163090259E+00 (Ha/atom) +Total free energy : -5.2326180517E+01 (Ha) +Band structure energy : -9.1124096551E+00 (Ha) +Exchange correlation energy : -2.0482732350E+01 (Ha) +Self and correction energy : -7.6945327923E+01 (Ha) +-Entropy*kb*T : -1.4159124921E-01 (Ha) +Fermi level : -2.8929443186E-02 (Ha) +RMS force : 1.1920403169E-02 (Ha/Bohr) +Maximum force : 1.6266976650E-02 (Ha/Bohr) +Time for force calculation : 0.101 (sec) +Pressure : -5.3762706553E+00 (GPa) +Maximum stress : 5.8076183689E+00 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 25.313 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972353879508 18.8972353879508 18.8972327110441 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163436312E+00 3.567E-03 2.677 +2 -2.6164622920E+00 3.317E-03 1.938 +3 -2.6164664378E+00 1.299E-02 1.966 +4 -2.6164635909E+00 4.240E-03 1.894 +5 -2.6164632700E+00 1.030E-03 1.881 +6 -2.6164632629E+00 1.370E-04 1.875 +7 -2.6164632625E+00 7.538E-05 1.884 +8 -2.6164632622E+00 4.660E-05 1.891 +9 -2.6164632637E+00 2.518E-05 1.915 +10 -2.6164632643E+00 1.171E-05 1.842 +11 -2.6164632642E+00 5.916E-06 1.824 +12 -2.6164632660E+00 2.125E-06 1.797 +13 -2.6164632645E+00 9.745E-07 1.804 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164632645E+00 (Ha/atom) +Total free energy : -5.2329265289E+01 (Ha) +Band structure energy : -9.1160637057E+00 (Ha) +Exchange correlation energy : -2.0488173629E+01 (Ha) +Self and correction energy : -7.6945328427E+01 (Ha) +-Entropy*kb*T : -1.4098756363E-01 (Ha) +Fermi level : -2.9054390125E-02 (Ha) +RMS force : 1.2181492110E-02 (Ha/Bohr) +Maximum force : 1.7054983392E-02 (Ha/Bohr) +Time for force calculation : 0.102 (sec) +Pressure : -5.3635890657E+00 (GPa) +Maximum stress : 5.8066436247E+00 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 25.966 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 317.255 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt new file mode 100644 index 00000000..c3698ab7 --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt @@ -0,0 +1,43 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.30 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +TARGET_PRESSURE: 0.1 GPa +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 400 +NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 72 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd new file mode 100644 index 00000000..eaadddcf --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd @@ -0,0 +1,1070 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 8.18 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400 +:TEN: -2.6049230394E+00 +:KEN: 1.0830495547E-02 +:KENIG: 1.1400521628E-02 +:FEN: -2.6157535349E+00 +:UEN: -2.6085495651E+00 +:TSEN: -7.2039698485E-03 +:NPT_NP_HAMIL: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 + 0.0000000000E+00 0.0000000000E+00 1.2598160659E+01 + 0.0000000000E+00 6.2990803296E+00 0.0000000000E+00 + 0.0000000000E+00 6.2990803296E+00 6.2990803296E+00 + 0.0000000000E+00 6.2990803296E+00 1.2598160659E+01 + 0.0000000000E+00 1.2598160659E+01 0.0000000000E+00 + 0.0000000000E+00 1.2598160659E+01 6.2990803296E+00 + 0.0000000000E+00 1.2598160659E+01 1.2598160659E+01 + 6.2990803296E+00 0.0000000000E+00 0.0000000000E+00 + 6.2990803296E+00 0.0000000000E+00 6.2990803296E+00 + 6.2990803296E+00 0.0000000000E+00 1.2598160659E+01 + 6.2990803296E+00 6.2990803296E+00 0.0000000000E+00 + 6.2990803296E+00 6.2990803296E+00 6.2990803296E+00 + 6.2990803296E+00 6.2990803296E+00 1.2598160659E+01 + 6.2990803296E+00 1.2598160659E+01 0.0000000000E+00 + 6.2990803296E+00 1.2598160659E+01 6.2990803296E+00 + 6.2990803296E+00 1.2598160659E+01 1.2598160659E+01 + 1.2598160659E+01 0.0000000000E+00 0.0000000000E+00 + 1.2598160659E+01 0.0000000000E+00 6.2990803296E+00 +:V: + -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 + 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 + 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 + -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 + 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 + -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 + -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 + 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 + 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 + -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 + 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 + 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 + 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 + 7.8609552254E-04 3.4903251115E-04 -5.0995713773E-05 + -6.9672186847E-04 5.7127171699E-04 -2.9842613860E-04 + 6.0936489813E-05 -8.3800668387E-04 -5.9302851573E-05 + -3.2116552146E-04 5.9649571820E-04 -2.8067877708E-05 + -1.4190760424E-04 9.6824119483E-06 -4.3002551677E-04 + 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 + -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 +:F: + -3.1389219002E-03 1.9749035661E-07 3.3093202967E-04 + -3.1409367769E-03 1.8455068518E-07 -3.3167035610E-04 + 1.1745582471E-02 1.6111538476E-07 2.6957687151E-07 + 1.2531312579E-02 -2.4387781000E-04 1.2598861076E-04 + 1.2531355961E-02 -2.4404407339E-04 -1.2549608007E-04 + 1.3289367788E-02 -5.3776633933E-05 -1.4147568683E-07 + 1.2531302913E-02 2.4368316684E-04 1.2596729140E-04 + 1.2531335678E-02 2.4386189274E-04 -1.2546871871E-04 + 1.3289341323E-02 5.3609818112E-05 -1.4352533991E-07 + 3.1776839446E-03 1.8372221216E-07 3.3174682492E-04 + 3.1754093332E-03 1.7718781340E-07 -3.3260176258E-04 + -1.1745045289E-02 1.6027129626E-07 2.7467869780E-07 + -1.2529672953E-02 -2.4427314650E-04 1.2569270254E-04 + -1.2529584506E-02 -2.4436346598E-04 -1.2517699062E-04 + -1.3287228413E-02 -5.3608398276E-05 -1.4819447559E-07 + -1.2529666023E-02 2.4409437188E-04 1.2566970307E-04 + -1.2529577658E-02 2.4418930236E-04 -1.2515640471E-04 + -1.3287210567E-02 5.3438954169E-05 -1.4691086142E-07 + -4.4909097781E-05 1.2444355365E-08 1.1874530793E-02 + -3.9938806188E-05 -1.0760122950E-08 -1.1874921791E-02 +:LATVEC_SCALE: 1.8897259886E+01 1.8897259886E+01 1.8897259886E+01 +:STRIO: + -7.0673226472E-01 7.4793787646E-02 -1.3794693761E-01 + 7.4793787646E-02 -7.2221946268E-01 2.9489630075E-02 + -1.3794693761E-01 2.9489630075E-02 -4.5977651246E-01 +:STRESS: + 4.9784379629E+00 2.0263853294E-08 3.6335396501E-06 + 2.0263853294E-08 5.5537393744E+00 -2.4203905674E-07 + 3.6335396501E-06 -2.4203905674E-07 5.8252438070E+00 +:PRESIO: 6.2957607995E-01 +:PRES: -5.4524737148E+00 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7.0082051680E-04 4.4074155524E-04 + 2.3344979580E-05 -1.6525972053E-04 5.1694993899E-04 + 7.2355659359E-04 -4.5839949848E-04 -3.1631927440E-04 + -2.3833083371E-04 -1.4228122733E-04 -4.4666527305E-04 + 3.7299277005E-04 4.0538604215E-04 -2.7690878809E-05 + -6.4569247943E-05 3.8275533634E-04 -5.6777340677E-05 + -6.9869906042E-04 -6.0113798265E-04 2.6313013150E-04 + 1.4206158523E-04 1.3384725410E-04 3.8801614449E-04 + 5.5183303662E-04 -4.7367666832E-04 1.4120024386E-04 + -4.3998448722E-04 -1.5046509137E-05 -6.2320041183E-04 + 5.6763024689E-05 8.9306009743E-06 -3.1022671128E-04 + 8.8966463293E-06 -4.8414939238E-04 4.4651370985E-04 + 4.5496151890E-04 -4.0520844977E-05 3.8534367461E-04 + 6.8647676279E-04 3.3865641627E-04 -5.1201906904E-05 + -7.9240242043E-04 5.8055870963E-04 -3.0700045220E-04 + -2.6769155592E-05 -8.4196031627E-04 -5.3070006070E-05 + -4.1560566470E-04 6.0074675441E-04 -2.4096743295E-05 + -2.4464499400E-04 8.3046737019E-06 -4.3162562728E-04 + 2.3828975926E-04 1.7668699706E-04 5.0613012210E-04 + -3.9350342664E-04 -3.6453408779E-05 -3.5791423163E-04 +:F: + -3.8178605052E-03 6.6673142346E-03 1.8791342247E-03 + -5.1867804901E-04 -2.9468279717E-03 2.3028949854E-03 + 1.1582512543E-02 -3.2707122830E-03 -3.6662965180E-03 + 1.0159029525E-02 -1.9153614752E-03 -1.2542767978E-03 + 1.1621887570E-02 1.9407079414E-03 1.8270452991E-03 + 1.5126311710E-02 5.3566075462E-03 7.2441029598E-04 + 9.8285377011E-03 -5.2551674585E-03 1.0424617655E-04 + 1.4366123252E-02 1.0782583393E-03 2.6916439771E-04 + 1.4361526677E-02 -1.7332741481E-03 -1.1352228415E-03 + -3.2844548283E-03 3.5392940632E-03 -4.2336067317E-03 + 7.3087539617E-03 -2.9452017013E-03 -1.5778708469E-03 + -1.1633221840E-02 -4.6162724580E-03 5.0021850946E-03 + -1.0453373993E-02 1.9089271059E-03 2.8562058937E-03 + -1.1077124419E-02 -1.3499412832E-03 -2.2389665168E-04 + -1.4990999397E-02 5.1512961271E-03 -3.6960008576E-03 + -1.0554193739E-02 -4.9030879010E-03 1.4735213923E-03 + -1.3976258992E-02 3.3247532545E-03 1.1692348197E-03 + -1.4796218268E-02 -2.8248958878E-04 -2.1755822465E-03 + 5.4895338513E-03 -4.2056302391E-04 1.6143909290E-02 + -4.7418327602E-03 6.7174068033E-04 -1.5789198378E-02 +:LATVEC_SCALE: 1.8897235286E+01 1.8897235286E+01 1.8897232612E+01 +:STRIO: + -7.2232196406E-01 9.9985898502E-02 -1.4924905850E-01 + 9.9985898502E-02 -7.3673751925E-01 2.6289503342E-02 + -1.4924905850E-01 2.6289503342E-02 -4.9209856670E-01 +:STRESS: + 4.8481716551E+00 -1.6296171763E-02 -8.0091944436E-03 + -1.6296171763E-02 5.4799753900E+00 2.0547084576E-02 + -8.0091944436E-03 2.0547084576E-02 5.8257440344E+00 +:PRESIO: 6.5038601667E-01 +:PRES: -5.3846303598E+00 +:PRESIG: 6.9142784936E-01 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.4410891200E+03 3.6176451290E+01 +:TENST: -2.6049965247E+00 9.7450395190E-05 +:KENST: 1.1015918685E-02 1.6325370608E-04 +:FENST: -2.6160124433E+00 2.5663277489E-04 +:UENST: -2.6088679742E+00 3.0800041415E-04 +:TSENST: -7.1444691597E-03 5.1491980076E-05 +:AVGV: + 6.7169555274E-04 + 5.5991705052E-04 +:MAXV: + 1.0291740809E-03 + 5.8665833736E-04 +:MIND: +Al - Al: 5.9094681350E+00 +C - C: 1.9766197541E+01 +Al - C: 6.2152626901E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout new file mode 100644 index 00000000..836d73cc --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout @@ -0,0 +1,600 @@ +*************************************************************************** +* SPARC (version Sept 20, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Wed Sep 20 16:29:20 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 63 63 63 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 72 +CHEB_DEGREE: 25 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 12 +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 400 +TARGET_PRESSURE: 0.1 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 9.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 24 +NP_DOMAIN_PARAL: 1 1 2 +NP_DOMAIN_PHI_PARAL: 3 4 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing : 0.299957 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.out +MD output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 1.02 GB +Estimated memory per processor : 21.69 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6060404127E+00 2.032E-01 1.149 +2 -2.6385209440E+00 5.765E-01 0.337 +3 -2.6179997290E+00 2.684E-01 0.325 +4 -2.6166098469E+00 1.891E-01 0.326 +5 -2.6164046536E+00 1.449E-01 0.329 +6 -2.6162797032E+00 1.522E-01 0.320 +7 -2.6157671742E+00 3.483E-02 0.317 +8 -2.6157656406E+00 3.003E-02 0.319 +9 -2.6157608228E+00 2.180E-02 0.316 +10 -2.6157558915E+00 1.253E-02 0.316 +11 -2.6157532552E+00 3.941E-03 0.313 +12 -2.6157532799E+00 7.982E-04 0.313 +13 -2.6157534691E+00 3.334E-04 0.309 +14 -2.6157535146E+00 2.067E-04 0.307 +15 -2.6157535323E+00 8.000E-05 0.302 +16 -2.6157535313E+00 4.893E-05 0.300 +17 -2.6157535325E+00 1.764E-05 0.296 +18 -2.6157535330E+00 1.066E-05 0.297 +19 -2.6157535341E+00 4.072E-06 0.291 +20 -2.6157535341E+00 2.893E-06 0.291 +21 -2.6157535350E+00 1.809E-06 0.289 +22 -2.6157535352E+00 1.141E-06 0.285 +23 -2.6157535349E+00 8.387E-07 0.304 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157535349E+00 (Ha/atom) +Total free energy : -5.2315070698E+01 (Ha) +Band structure energy : -9.0973590784E+00 (Ha) +Exchange correlation energy : -2.0462168175E+01 (Ha) +Self and correction energy : -7.6944567485E+01 (Ha) +-Entropy*kb*T : -1.4407939697E-01 (Ha) +Fermi level : -2.8356714886E-02 (Ha) +RMS force : 1.0668205912E-02 (Ha/Bohr) +Maximum force : 1.3289476594E-02 (Ha/Bohr) +Time for force calculation : 0.045 (sec) +Pressure : -5.4524737148E+00 (GPa) +Maximum stress : 5.8252438070E+00 (GPa) +Time for stress calculation : 0.072 (sec) +MD step time : 8.184 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972593404267 18.8972593404267 18.8972592835771 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159704469E+00 3.763E-02 0.336 +2 -2.6165209046E+00 1.862E-01 0.325 +3 -2.6158145521E+00 5.328E-02 0.337 +4 -2.6159506874E+00 9.243E-02 0.320 +5 -2.6157573879E+00 3.521E-03 0.316 +6 -2.6157563250E+00 2.128E-03 0.331 +7 -2.6157563912E+00 9.786E-04 0.326 +8 -2.6157566724E+00 5.295E-04 0.316 +9 -2.6157568897E+00 3.374E-04 0.313 +10 -2.6157570259E+00 1.558E-04 0.308 +11 -2.6157570763E+00 7.824E-05 0.302 +12 -2.6157570829E+00 6.377E-05 0.300 +13 -2.6157570839E+00 9.314E-05 0.297 +14 -2.6157570845E+00 1.821E-05 0.297 +15 -2.6157570851E+00 6.218E-06 0.301 +16 -2.6157570855E+00 3.154E-06 0.293 +17 -2.6157570853E+00 1.848E-06 0.289 +18 -2.6157570882E+00 9.927E-07 0.288 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157570882E+00 (Ha/atom) +Total free energy : -5.2315141763E+01 (Ha) +Band structure energy : -9.0981181425E+00 (Ha) +Exchange correlation energy : -2.0462504683E+01 (Ha) +Self and correction energy : -7.6944575395E+01 (Ha) +-Entropy*kb*T : -1.4398161440E-01 (Ha) +Fermi level : -2.8380080685E-02 (Ha) +RMS force : 1.0679385824E-02 (Ha/Bohr) +Maximum force : 1.3518515070E-02 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : -5.4509519765E+00 (GPa) +Maximum stress : 5.8275378192E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 5.781 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972582496054 18.8972582496054 18.8972580784722 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159957712E+00 3.809E-02 0.341 +2 -2.6165611883E+00 1.880E-01 0.322 +3 -2.6158387009E+00 5.421E-02 0.320 +4 -2.6159769626E+00 9.333E-02 0.320 +5 -2.6157798634E+00 3.578E-03 0.317 +6 -2.6157787426E+00 2.227E-03 0.315 +7 -2.6157787896E+00 1.003E-03 0.315 +8 -2.6157790810E+00 5.388E-04 0.318 +9 -2.6157793031E+00 3.593E-04 0.309 +10 -2.6157794520E+00 1.602E-04 0.308 +11 -2.6157795064E+00 8.128E-05 0.301 +12 -2.6157795139E+00 5.172E-05 0.298 +13 -2.6157795146E+00 6.487E-05 0.313 +14 -2.6157795150E+00 1.967E-05 0.297 +15 -2.6157795156E+00 6.281E-06 0.295 +16 -2.6157795159E+00 3.155E-06 0.292 +17 -2.6157795167E+00 2.041E-06 0.289 +18 -2.6157795186E+00 1.124E-06 0.286 +19 -2.6157795175E+00 3.951E-07 0.281 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157795175E+00 (Ha/atom) +Total free energy : -5.2315590350E+01 (Ha) +Band structure energy : -9.0991150169E+00 (Ha) +Exchange correlation energy : -2.0463500637E+01 (Ha) +Self and correction energy : -7.6944599429E+01 (Ha) +-Entropy*kb*T : -1.4382202784E-01 (Ha) +Fermi level : -2.8414873722E-02 (Ha) +RMS force : 1.0736301258E-02 (Ha/Bohr) +Maximum force : 1.3783759554E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : -5.4473827951E+00 (GPa) +Maximum stress : 5.8287806363E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 6.025 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972566139796 18.8972566139796 18.8972562703775 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157725636E+00 4.108E-03 0.346 +2 -2.6158299110E+00 1.620E-02 0.312 +3 -2.6158242486E+00 4.114E-03 0.309 +4 -2.6158251593E+00 8.066E-03 0.309 +5 -2.6158240562E+00 1.802E-04 0.302 +6 -2.6158240574E+00 6.612E-05 0.299 +7 -2.6158240585E+00 5.212E-05 0.301 +8 -2.6158240589E+00 1.403E-05 0.297 +9 -2.6158240595E+00 6.583E-06 0.295 +10 -2.6158240593E+00 4.590E-06 0.294 +11 -2.6158240590E+00 1.478E-06 0.289 +12 -2.6158240574E+00 7.141E-07 0.285 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158240574E+00 (Ha/atom) +Total free energy : -5.2316481148E+01 (Ha) +Band structure energy : -9.1004152194E+00 (Ha) +Exchange correlation energy : -2.0465148596E+01 (Ha) +Self and correction energy : -7.6944637813E+01 (Ha) +-Entropy*kb*T : -1.4360384831E-01 (Ha) +Fermi level : -2.8465463833E-02 (Ha) +RMS force : 1.0847088561E-02 (Ha/Bohr) +Maximum force : 1.4080184859E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.4423382617E+00 (GPa) +Maximum stress : 5.8295334614E+00 (GPa) +Time for stress calculation : 0.064 (sec) +MD step time : 3.818 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972544337497 18.8972544337497 18.8972538585444 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158312942E+00 3.508E-03 0.317 +2 -2.6158866293E+00 5.433E-03 0.305 +3 -2.6158898551E+00 1.426E-02 0.307 +4 -2.6158865862E+00 1.477E-03 0.303 +5 -2.6158865407E+00 4.454E-04 0.301 +6 -2.6158865388E+00 7.077E-05 0.300 +7 -2.6158865387E+00 3.707E-05 0.299 +8 -2.6158865392E+00 2.046E-05 0.298 +9 -2.6158865399E+00 1.206E-05 0.295 +10 -2.6158865396E+00 6.124E-06 0.294 +11 -2.6158865406E+00 2.287E-06 0.291 +12 -2.6158865390E+00 1.963E-06 0.287 +13 -2.6158865399E+00 4.458E-06 0.281 +14 -2.6158865404E+00 1.318E-06 0.311 +15 -2.6158865416E+00 3.428E-07 0.283 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158865416E+00 (Ha/atom) +Total free energy : -5.2317730833E+01 (Ha) +Band structure energy : -9.1019340650E+00 (Ha) +Exchange correlation energy : -2.0467459406E+01 (Ha) +Self and correction energy : -7.6944689700E+01 (Ha) +-Entropy*kb*T : -1.4332325332E-01 (Ha) +Fermi level : -2.8529515338E-02 (Ha) +RMS force : 1.1007660146E-02 (Ha/Bohr) +Maximum force : 1.4403603322E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.4357239021E+00 (GPa) +Maximum stress : 5.8296994404E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 4.653 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972517084136 18.8972517084136 18.8972508412716 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159146277E+00 3.449E-03 0.316 +2 -2.6159679096E+00 3.090E-03 0.306 +3 -2.6159725920E+00 1.612E-02 0.308 +4 -2.6159682544E+00 2.012E-03 0.303 +5 -2.6159681668E+00 3.904E-04 0.301 +6 -2.6159681660E+00 6.781E-05 0.331 +7 -2.6159681659E+00 3.706E-05 0.300 +8 -2.6159681671E+00 1.922E-05 0.297 +9 -2.6159681669E+00 1.020E-05 0.297 +10 -2.6159681671E+00 5.073E-06 0.294 +11 -2.6159681679E+00 1.983E-06 0.294 +12 -2.6159681658E+00 1.492E-06 0.284 +13 -2.6159681667E+00 3.011E-06 0.280 +14 -2.6159681687E+00 1.607E-06 0.306 +15 -2.6159681687E+00 3.511E-07 0.281 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159681687E+00 (Ha/atom) +Total free energy : -5.2319363374E+01 (Ha) +Band structure energy : -9.1037569100E+00 (Ha) +Exchange correlation energy : -2.0470425704E+01 (Ha) +Self and correction energy : -7.6944752292E+01 (Ha) +-Entropy*kb*T : -1.4297613592E-01 (Ha) +Fermi level : -2.8608044256E-02 (Ha) +RMS force : 1.1204666675E-02 (Ha/Bohr) +Maximum force : 1.4752879071E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : -5.4277766426E+00 (GPa) +Maximum stress : 5.8293892208E+00 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 4.686 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972484361573 18.8972484361573 18.8972472152478 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160210059E+00 3.442E-03 0.316 +2 -2.6160731766E+00 2.971E-03 0.309 +3 -2.6160760518E+00 1.079E-02 0.313 +4 -2.6160734409E+00 1.866E-03 0.302 +5 -2.6160733965E+00 7.369E-04 0.301 +6 -2.6160733889E+00 6.512E-05 0.302 +7 -2.6160733879E+00 3.452E-05 0.299 +8 -2.6160733889E+00 1.961E-05 0.298 +9 -2.6160733897E+00 1.120E-05 0.297 +10 -2.6160733891E+00 5.522E-06 0.298 +11 -2.6160733901E+00 2.557E-06 0.292 +12 -2.6160733895E+00 1.109E-06 0.286 +13 -2.6160733899E+00 1.517E-06 0.283 +14 -2.6160733904E+00 3.930E-07 0.282 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160733904E+00 (Ha/atom) +Total free energy : -5.2321467807E+01 (Ha) +Band structure energy : -9.1060343391E+00 (Ha) +Exchange correlation energy : -2.0474034765E+01 (Ha) +Self and correction energy : -7.6944820593E+01 (Ha) +-Entropy*kb*T : -1.4255967245E-01 (Ha) +Fermi level : -2.8701821986E-02 (Ha) +RMS force : 1.1428249964E-02 (Ha/Bohr) +Maximum force : 1.5124289656E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.4186930013E+00 (GPa) +Maximum stress : 5.8287289990E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 4.359 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972446131776 18.8972446131776 18.8972429748046 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161520899E+00 3.433E-03 0.317 +2 -2.6162035364E+00 4.309E-03 0.332 +3 -2.6162063432E+00 1.212E-02 0.310 +4 -2.6162043288E+00 6.178E-03 0.307 +5 -2.6162035766E+00 2.496E-04 0.299 +6 -2.6162035788E+00 6.041E-05 0.301 +7 -2.6162035791E+00 4.486E-05 0.300 +8 -2.6162035803E+00 1.946E-05 0.298 +9 -2.6162035805E+00 9.970E-06 0.343 +10 -2.6162035806E+00 5.029E-06 0.294 +11 -2.6162035812E+00 3.105E-06 0.308 +12 -2.6162035799E+00 9.837E-07 0.288 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162035799E+00 (Ha/atom) +Total free energy : -5.2324071597E+01 (Ha) +Band structure energy : -9.1088709737E+00 (Ha) +Exchange correlation energy : -2.0478264322E+01 (Ha) +Self and correction energy : -7.6944887498E+01 (Ha) +-Entropy*kb*T : -1.4207737367E-01 (Ha) +Fermi level : -2.8810296039E-02 (Ha) +RMS force : 1.1670785430E-02 (Ha/Bohr) +Maximum force : 1.5514501932E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.4085038784E+00 (GPa) +Maximum stress : 5.8277968279E+00 (GPa) +Time for stress calculation : 0.066 (sec) +MD step time : 3.877 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972402329936 18.8972402329936 18.8972381111301 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163043196E+00 3.417E-03 0.318 +2 -2.6163549543E+00 3.780E-03 0.324 +3 -2.6163574647E+00 1.043E-02 0.314 +4 -2.6163552903E+00 3.719E-03 0.316 +5 -2.6163550564E+00 3.382E-04 0.300 +6 -2.6163550556E+00 6.442E-05 0.301 +7 -2.6163550555E+00 4.137E-05 0.298 +8 -2.6163550563E+00 2.046E-05 0.297 +9 -2.6163550567E+00 1.233E-05 0.296 +10 -2.6163550562E+00 5.366E-06 0.295 +11 -2.6163550580E+00 2.468E-06 0.290 +12 -2.6163550566E+00 9.774E-07 0.284 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6163550566E+00 (Ha/atom) +Total free energy : -5.2327101131E+01 (Ha) +Band structure energy : -9.1122352063E+00 (Ha) +Exchange correlation energy : -2.0483095514E+01 (Ha) +Self and correction energy : -7.6944946044E+01 (Ha) +-Entropy*kb*T : -1.4153540998E-01 (Ha) +Fermi level : -2.8931283086E-02 (Ha) +RMS force : 1.1925854809E-02 (Ha/Bohr) +Maximum force : 1.6262496346E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.3972156078E+00 (GPa) +Maximum stress : 5.8268078010E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 3.813 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972352858139 18.8972352858139 18.8972326115111 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299956 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6164731139E+00 3.385E-03 0.315 +2 -2.6165231201E+00 1.977E-03 0.308 +3 -2.6165268367E+00 1.371E-02 0.309 +4 -2.6165235685E+00 1.839E-03 0.308 +5 -2.6165235003E+00 5.288E-04 0.301 +6 -2.6165234972E+00 6.925E-05 0.302 +7 -2.6165234967E+00 3.224E-05 0.298 +8 -2.6165234982E+00 1.400E-05 0.297 +9 -2.6165234986E+00 8.642E-06 0.295 +10 -2.6165234988E+00 4.485E-06 0.317 +11 -2.6165234987E+00 2.192E-06 0.292 +12 -2.6165234980E+00 1.301E-06 0.284 +13 -2.6165234973E+00 1.062E-06 0.281 +14 -2.6165234984E+00 9.322E-07 0.283 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6165234984E+00 (Ha/atom) +Total free energy : -5.2330469967E+01 (Ha) +Band structure energy : -9.1160664107E+00 (Ha) +Exchange correlation energy : -2.0488525361E+01 (Ha) +Self and correction energy : -7.6944990650E+01 (Ha) +-Entropy*kb*T : -1.4093509908E-01 (Ha) +Fermi level : -2.9062507134E-02 (Ha) +RMS force : 1.2188419079E-02 (Ha/Bohr) +Maximum force : 1.7056894861E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : -5.3846303598E+00 (GPa) +Maximum stress : 5.8257440344E+00 (GPa) +Time for stress calculation : 0.065 (sec) +MD step time : 4.370 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 49.600 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt new file mode 100644 index 00000000..2820e3c2 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt @@ -0,0 +1,43 @@ +# nprocs: 48 +LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +LATVEC: +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.15 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +TARGET_PRESSURE: 0.1 GPa +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 1000 +NPT_SCALE_VECS: 3 + +NSTATES: 72 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd new file mode 100644 index 00000000..88bd6c04 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd @@ -0,0 +1,1070 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 19.71 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400 +:TEN: -2.6302760701E+00 +:KEN: 1.0830495547E-02 +:KENIG: 1.1400521628E-02 +:FEN: -2.6411065657E+00 +:UEN: -2.6366295790E+00 +:TSEN: -4.4769866807E-03 +:NPT_NP_HAMIL: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 4.3400663469E+00 + 0.0000000000E+00 0.0000000000E+00 8.6801326939E+00 + 0.0000000000E+00 5.8266493047E+00 0.0000000000E+00 + 0.0000000000E+00 5.8266493047E+00 4.3400663469E+00 + 0.0000000000E+00 5.8266493047E+00 8.6801326939E+00 + 0.0000000000E+00 1.1653298609E+01 0.0000000000E+00 + 0.0000000000E+00 1.1653298609E+01 4.3400663469E+00 + 0.0000000000E+00 1.1653298609E+01 8.6801326939E+00 + 4.4408516321E+00 0.0000000000E+00 0.0000000000E+00 + 4.4408516321E+00 0.0000000000E+00 4.3400663469E+00 + 4.4408516321E+00 0.0000000000E+00 8.6801326939E+00 + 4.4408516321E+00 5.8266493047E+00 0.0000000000E+00 + 4.4408516321E+00 5.8266493047E+00 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-1.4994540643E-02 + -3.5092239490E-02 -4.1993624172E-03 2.0758762865E-03 + -5.0572116082E-02 8.8557131450E-03 -1.0642555956E-02 + -4.7638125651E-02 -3.8046806322E-03 1.6091809408E-02 + 6.9627176123E-02 2.4008354018E-03 4.4170780006E-02 + 7.0944546970E-02 2.8087545005E-03 9.8255536062E-03 + 6.0844013898E-02 -8.0987381736E-03 -6.2057028772E-02 + 2.7708197717E-02 -5.7753600216E-03 -3.3656768603E-02 + 4.1884796323E-02 -3.2028650979E-04 1.1244512330E-02 + 4.2534383875E-02 3.1676868273E-03 2.3778623386E-02 + 3.0195726458E-02 -9.2145952041E-03 -8.9421733934E-03 + 5.0002272463E-02 1.2720143359E-02 -2.0787347762E-02 + 5.4707239367E-02 3.2662365457E-03 2.3608624080E-02 + 1.5513740227E-03 -2.5968646488E-03 5.8032914527E-02 + -7.2640728845E-04 2.1868244899E-03 -5.7788893651E-02 +:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020262807E+01 +:STRIO: + -2.3816338366E+00 1.6203445825E-01 1.1555320423E-01 + 1.6203445825E-01 -1.5483428258E+00 4.3129941734E-02 + 1.1555320423E-01 4.3129941734E-02 -8.9600320091E-01 +:STRESS: + -8.2048781978E+00 -1.6412447783E-01 5.0473488802E-01 + -1.6412447783E-01 1.4632495315E+00 -2.4687278632E-01 + 5.0473488802E-01 -2.4687278632E-01 -2.2178857492E+01 +:PRESIO: 1.6086599544E+00 +:PRES: 9.6401620528E+00 +:PRESIG: 1.7650058235E+00 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.5877197233E+03 1.6388732398E+02 +:TENST: -2.6306616909E+00 3.8768780378E-04 +:KENST: 1.1677619558E-02 7.3957538858E-04 +:FENST: -2.6423393105E+00 1.1187385671E-03 +:UENST: -2.6378837965E+00 1.1471435679E-03 +:TSENST: -4.4555139705E-03 2.9044751084E-05 +:AVGV: + 6.8574233056E-04 + 9.0346880123E-04 +:MAXV: + 1.2118545782E-03 + 9.5119689730E-04 +:MIND: +Al - Al: 4.0404807007E+00 +C - C: 1.7858385974E+01 +Al - C: 4.2695771351E+00 +:MDSTEP: 10 +:MDTM: 12.00 +:TWIST: 0 +:TEL: 2400 +:TIO: 2935.64256523188 +:TEN: -2.6320854678E+00 +:KEN: 1.3247693221E-02 +:KENIG: 1.3944940233E-02 +:FEN: -2.6453331611E+00 +:UEN: -2.6409739674E+00 +:TSEN: -4.3591936572E-03 +:NPT_NP_HAMIL: -4.5207007573E-04 +:R: + 1.3189862405E+01 2.5917177269E-01 1.5070136048E-01 + 1.3210195631E+01 1.7419681851E+01 4.5146876986E+00 + 1.5441119659E-01 1.7310424989E+01 8.5965603167E+00 + 1.3134582167E+01 5.7737608320E+00 1.2868680010E+01 + 3.5827642627E-02 5.9752120429E+00 4.3218928012E+00 + 1.3177704861E+01 5.9609186914E+00 8.6502269134E+00 + 1.2961387867E+01 1.1434466583E+01 9.7165677105E-02 + 1.3256284706E+01 1.1705570412E+01 4.4789495629E+00 + 8.8008852086E-02 1.1479652370E+01 8.7424757199E+00 + 4.4028494302E+00 1.7470810163E+01 1.2816649279E+01 + 4.5731576180E+00 8.5436728565E-03 4.2334718884E+00 + 4.5642280307E+00 1.7302485844E+01 8.8060216775E+00 + 4.7089883798E+00 5.8066493377E+00 1.1947128919E-01 + 4.8034529439E+00 5.9540741983E+00 4.3280577570E+00 + 4.2613453679E+00 6.0356557539E+00 8.5853233250E+00 + 4.5315359825E+00 1.1341609176E+01 1.2991432773E+01 + 4.4053242750E+00 1.1877697018E+01 4.3203459922E+00 + 4.4706109453E+00 1.1660381538E+01 8.5361972148E+00 + 8.9583469389E+00 6.3863284599E-02 2.5095518726E-01 + 8.7451159209E+00 1.7467281476E+01 4.1432646867E+00 +:V: + -6.0327793517E-04 6.8745290243E-04 3.3921105692E-04 + -5.3836941320E-04 -1.6354810054E-04 3.7365998619E-04 + 2.2515028778E-04 -4.4290874573E-04 -8.4899298898E-05 + -5.8661495197E-04 -1.4773008781E-04 -3.2294933154E-04 + -2.5069936757E-05 3.7598458729E-04 -7.5070257642E-05 + -5.4335748169E-04 3.4005812334E-04 -1.1094373888E-04 + -1.0375975662E-03 -5.6098866761E-04 2.4886662162E-04 + -3.3641552229E-04 1.5208156055E-04 3.2534000221E-04 + 6.0793648120E-05 -4.4503113589E-04 1.9511871301E-04 + 1.4987292645E-04 -1.8496519790E-05 -4.1138594625E-04 + 5.7976266906E-04 2.8020083268E-05 -2.4501801889E-04 + 5.0515640440E-04 -4.6539519409E-04 1.7138477012E-04 + 7.8631986760E-04 -6.3730301790E-05 2.2004828982E-04 + 1.0587065111E-03 3.2032364394E-04 -3.9867260436E-06 + -3.0407491486E-04 5.3318938100E-04 -1.8016573039E-04 + 3.4449983045E-04 -8.0817816019E-04 -9.7210149758E-05 + 7.8848114450E-05 5.9496492598E-04 -9.6852250649E-05 + 2.5199348240E-04 2.7360159924E-05 -3.0621237010E-04 + 2.0658586427E-04 1.4764381220E-04 9.9627448053E-04 + -3.5558079021E-04 -2.0561359535E-05 -8.5909931635E-04 +:F: + -7.6664496574E-02 1.5443352594E-02 -1.8523700061E-02 + -7.3810759149E-02 -4.7895467757E-03 -3.1622711188E-02 + -4.4655396090E-02 -7.0915642697E-03 5.7491035491E-02 + -2.6790715577E-02 -6.9939339293E-03 2.7845400234E-02 + -2.6146341763E-02 6.3493998267E-04 -1.3969822929E-02 + -5.4604389841E-02 1.2698184380E-03 -1.6273143409E-02 + -3.3520386836E-02 -4.6895880237E-03 2.3909392336E-03 + -4.8937863502E-02 9.8068891845E-03 -1.1593902265E-02 + -4.5714230806E-02 -4.2739704672E-03 1.7427781947E-02 + 6.5668347092E-02 2.9347662755E-03 4.8619577994E-02 + 6.7667217149E-02 3.1952123241E-03 1.0807930052E-02 + 5.9968935064E-02 -9.1113478227E-03 -6.7783155297E-02 + 2.5280909462E-02 -6.4202631163E-03 -3.6451184207E-02 + 4.0550695170E-02 -3.0522055719E-04 1.2421357633E-02 + 4.0338515302E-02 3.4397913724E-03 2.5355959660E-02 + 2.8120808072E-02 -9.8349165700E-03 -9.0398519569E-03 + 4.8260558945E-02 1.3965870046E-02 -2.2962735729E-02 + 5.3682017294E-02 3.3317305667E-03 2.5532967494E-02 + 7.1172922991E-04 -2.9434073954E-03 6.2773844658E-02 + 5.9484735637E-04 2.4313881435E-03 -6.2446587355E-02 +:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276292E+01 +:STRIO: + -2.5040776254E+00 1.5872415026E-01 1.4953972717E-01 + 1.5872415026E-01 -1.4969458929E+00 4.2953422303E-02 + 1.4953972717E-01 4.2953422303E-02 -8.6500391674E-01 +:STRESS: + -7.5838077045E+00 -1.8051546383E-01 5.2484832623E-01 + -1.8051546383E-01 1.3870522838E+00 -2.3184331137E-01 + 5.2484832623E-01 -2.3184331137E-01 -2.2085753090E+01 +:PRESIO: 1.6220091450E+00 +:PRES: 9.4275028369E+00 +:PRESIG: 1.8041154853E+00 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.6225120075E+03 1.8726365590E+02 +:TENST: -2.6308040686E+00 5.6366152705E-04 +:KENST: 1.1834626925E-02 8.4506591306E-04 +:FENST: -2.6426386955E+00 1.3903600634E-03 +:UENST: -2.6381928136E+00 1.4296043464E-03 +:TSENST: -4.4458819392E-03 3.9927710385E-05 +:AVGV: + 6.8295178305E-04 + 9.7906532547E-04 +:MAXV: + 1.2055088510E-03 + 1.0281241438E-03 +:MIND: +Al - Al: 4.0174008869E+00 +C - C: 1.7834643407E+01 +Al - C: 4.2372065533E+00 diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout new file mode 100644 index 00000000..bb987ef6 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout @@ -0,0 +1,571 @@ +*************************************************************************** +* SPARC (version Sept 20, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Wed Sep 20 20:13:23 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 89 117 87 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 72 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 3 +NPT_SCALE_CONSTRAINTS: none +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 1000 +TARGET_PRESSURE: 0.1 GPa +RESTART_FLAG: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.24E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +13.322568219000001 0.000000000000000 0.000000000000000 +0.000000000000000 17.479965394000001 0.000000000000000 +0.000000000000000 0.000000000000000 13.020212061000001 +Volume: 3.0321213535E+03 (Bohr^3) +Density: 1.6809673281E-01 (amu/Bohr^3), 1.8836706501E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 24 +NP_DOMAIN_PARAL: 2 2 1 +NP_DOMAIN_PHI_PARAL: 4 6 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 96 +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z-direction : 0.149658 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.out +MD output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.74 6.87 6.73 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 6.89 6.87 6.88 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 3.68 GB +Estimated memory per processor : 39.29 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6254185962E+00 1.619E-01 3.864 +2 -2.6410549263E+00 1.735E-01 1.195 +3 -2.6421350980E+00 1.500E-01 1.149 +4 -2.6410862231E+00 2.062E-02 1.141 +5 -2.6411082740E+00 1.594E-02 1.134 +6 -2.6411484994E+00 3.047E-02 1.119 +7 -2.6411051022E+00 2.481E-03 1.104 +8 -2.6411061584E+00 1.170E-03 1.099 +9 -2.6411064705E+00 3.971E-04 1.082 +10 -2.6411065622E+00 1.240E-04 1.070 +11 -2.6411065660E+00 3.653E-05 1.055 +12 -2.6411065663E+00 1.194E-05 1.044 +13 -2.6411065671E+00 6.858E-06 1.018 +14 -2.6411065658E+00 2.087E-06 1.019 +15 -2.6411065657E+00 7.232E-07 0.992 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6411065657E+00 (Ha/atom) +Total free energy : -5.2822131314E+01 (Ha) +Band structure energy : -4.6242161125E+00 (Ha) +Exchange correlation energy : -2.3093638093E+01 (Ha) +Self and correction energy : -7.6944743325E+01 (Ha) +-Entropy*kb*T : -8.9539733615E-02 (Ha) +Fermi level : 8.3260168858E-02 (Ha) +RMS force : 5.7179891925E-02 (Ha/Bohr) +Maximum force : 8.4346504826E-02 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 1.0553081420E+01 (GPa) +Maximum stress : 2.2161420607E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 19.708 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202134368298 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6414929841E+00 3.483E-02 1.188 +2 -2.6413655508E+00 5.382E-02 1.143 +3 -2.6412693190E+00 3.664E-02 1.162 +4 -2.6412019655E+00 1.147E-02 1.121 +5 -2.6411989908E+00 8.867E-03 1.140 +6 -2.6411947476E+00 1.047E-03 1.097 +7 -2.6411948856E+00 4.056E-04 1.094 +8 -2.6411949693E+00 1.733E-04 1.080 +9 -2.6411949871E+00 4.711E-05 1.061 +10 -2.6411949871E+00 1.558E-05 1.041 +11 -2.6411949880E+00 6.571E-06 1.018 +12 -2.6411949876E+00 6.370E-06 1.010 +13 -2.6411949924E+00 1.628E-06 1.005 +14 -2.6411949934E+00 1.404E-06 0.972 +15 -2.6411949903E+00 2.755E-07 0.987 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6411949903E+00 (Ha/atom) +Total free energy : -5.2823899806E+01 (Ha) +Band structure energy : -4.6238229038E+00 (Ha) +Exchange correlation energy : -2.3092384506E+01 (Ha) +Self and correction energy : -7.6944748915E+01 (Ha) +-Entropy*kb*T : -8.9590918477E-02 (Ha) +Fermi level : 8.3254271379E-02 (Ha) +RMS force : 5.7182125663E-02 (Ha/Bohr) +Maximum force : 8.5975957367E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 1.0521966392E+01 (GPa) +Maximum stress : 2.2153849122E+01 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 16.623 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202161886166 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6416995620E+00 3.537E-02 1.177 +2 -2.6414654054E+00 3.924E-02 1.165 +3 -2.6414948825E+00 4.816E-02 1.129 +4 -2.6413779426E+00 4.713E-03 1.119 +5 -2.6413801210E+00 7.930E-03 1.111 +6 -2.6413765730E+00 1.149E-03 1.110 +7 -2.6413767285E+00 4.255E-04 1.100 +8 -2.6413768217E+00 1.706E-04 1.103 +9 -2.6413768405E+00 4.358E-05 1.059 +10 -2.6413768408E+00 1.487E-05 1.060 +11 -2.6413768421E+00 7.063E-06 1.021 +12 -2.6413768417E+00 8.398E-06 0.996 +13 -2.6413768445E+00 2.327E-06 0.997 +14 -2.6413768451E+00 1.143E-06 0.972 +15 -2.6413768422E+00 3.932E-07 1.054 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6413768422E+00 (Ha/atom) +Total free energy : -5.2827536843E+01 (Ha) +Band structure energy : -4.6213875959E+00 (Ha) +Exchange correlation energy : -2.3090500993E+01 (Ha) +Self and correction energy : -7.6944766231E+01 (Ha) +-Entropy*kb*T : -8.9594156020E-02 (Ha) +Fermi level : 8.3277580637E-02 (Ha) +RMS force : 5.7184574486E-02 (Ha/Bohr) +Maximum force : 8.7097234906E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 1.0466652384E+01 (GPa) +Maximum stress : 2.2159549249E+01 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 16.680 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202203203545 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6415431072E+00 2.904E-03 1.103 +2 -2.6416505720E+00 7.103E-04 1.073 +3 -2.6416509194E+00 4.876E-04 1.062 +4 -2.6416509445E+00 6.558E-04 1.070 +5 -2.6416509147E+00 1.861E-04 1.108 +6 -2.6416509190E+00 2.259E-04 1.048 +7 -2.6416509163E+00 3.851E-05 1.048 +8 -2.6416509171E+00 1.467E-05 1.043 +9 -2.6416509154E+00 5.976E-06 1.040 +10 -2.6416509174E+00 1.306E-06 1.004 +11 -2.6416509178E+00 6.555E-07 0.988 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6416509178E+00 (Ha/atom) +Total free energy : -5.2833018356E+01 (Ha) +Band structure energy : -4.6169859206E+00 (Ha) +Exchange correlation energy : -2.3088043987E+01 (Ha) +Self and correction energy : -7.6944793510E+01 (Ha) +-Entropy*kb*T : -8.9538176366E-02 (Ha) +Fermi level : 8.3328740780E-02 (Ha) +RMS force : 5.7187224141E-02 (Ha/Bohr) +Maximum force : 8.7668448745E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : 1.0387369653E+01 (GPa) +Maximum stress : 2.2176534673E+01 (GPa) +Time for stress calculation : 0.143 (sec) +MD step time : 12.087 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.020225844542 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6419084438E+00 2.924E-03 1.100 +2 -2.6420179930E+00 8.215E-04 1.107 +3 -2.6420184392E+00 1.198E-03 1.150 +4 -2.6420183764E+00 6.116E-04 1.054 +5 -2.6420183650E+00 2.381E-04 1.055 +6 -2.6420183663E+00 3.040E-04 1.049 +7 -2.6420183613E+00 3.352E-05 1.043 +8 -2.6420183626E+00 1.311E-05 1.099 +9 -2.6420183608E+00 5.232E-06 1.010 +10 -2.6420183633E+00 1.414E-06 1.134 +11 -2.6420183625E+00 5.399E-07 1.097 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6420183625E+00 (Ha/atom) +Total free energy : -5.2840367250E+01 (Ha) +Band structure energy : -4.6107690450E+00 (Ha) +Exchange correlation energy : -2.3085099775E+01 (Ha) +Self and correction energy : -7.6944829030E+01 (Ha) +-Entropy*kb*T : -8.9407737603E-02 (Ha) +Fermi level : 8.3405076606E-02 (Ha) +RMS force : 5.7191212203E-02 (Ha/Bohr) +Maximum force : 8.7677954135E-02 (Ha/Bohr) +Time for force calculation : 0.092 (sec) +Pressure : 1.0284247541E+01 (GPa) +Maximum stress : 2.2200036021E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 12.390 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.020232788601 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6423702958E+00 2.958E-03 1.111 +2 -2.6424822707E+00 8.776E-04 1.073 +3 -2.6424827332E+00 1.165E-03 1.070 +4 -2.6424826941E+00 7.717E-04 1.055 +5 -2.6424826723E+00 2.786E-04 1.047 +6 -2.6424826736E+00 2.803E-04 1.081 +7 -2.6424826678E+00 3.614E-05 1.046 +8 -2.6424826692E+00 1.456E-05 1.045 +9 -2.6424826677E+00 5.421E-06 1.015 +10 -2.6424826701E+00 1.469E-06 0.996 +11 -2.6424826690E+00 5.172E-07 0.985 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6424826690E+00 (Ha/atom) +Total free energy : -5.2849653380E+01 (Ha) +Band structure energy : -4.6029713971E+00 (Ha) +Exchange correlation energy : -2.3081782494E+01 (Ha) +Self and correction energy : -7.6944871308E+01 (Ha) +-Entropy*kb*T : -8.9186399816E-02 (Ha) +Fermi level : 8.3502474041E-02 (Ha) +RMS force : 5.7196664980E-02 (Ha/Bohr) +Maximum force : 8.7136014620E-02 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : 1.0157408668E+01 (GPa) +Maximum stress : 2.2222854443E+01 (GPa) +Time for stress calculation : 0.145 (sec) +MD step time : 12.017 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202412026591 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6429311439E+00 2.981E-03 1.109 +2 -2.6430452175E+00 1.033E-03 1.072 +3 -2.6430457533E+00 1.460E-03 1.065 +4 -2.6430456866E+00 7.227E-04 1.048 +5 -2.6430456613E+00 3.370E-04 1.058 +6 -2.6430456631E+00 3.320E-04 1.062 +7 -2.6430456577E+00 3.765E-05 1.044 +8 -2.6430456590E+00 1.724E-05 1.043 +9 -2.6430456579E+00 5.398E-06 1.041 +10 -2.6430456600E+00 1.581E-06 1.006 +11 -2.6430456584E+00 7.237E-07 0.998 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6430456584E+00 (Ha/atom) +Total free energy : -5.2860913167E+01 (Ha) +Band structure energy : -4.5939291130E+00 (Ha) +Exchange correlation energy : -2.3078210198E+01 (Ha) +Self and correction energy : -7.6944918345E+01 (Ha) +-Entropy*kb*T : -8.8859418550E-02 (Ha) +Fermi level : 8.3616734038E-02 (Ha) +RMS force : 5.7199590992E-02 (Ha/Bohr) +Maximum force : 8.6077104526E-02 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : 1.0007124100E+01 (GPa) +Maximum stress : 2.2234908093E+01 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 12.032 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202511682122 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6435920990E+00 3.013E-03 1.102 +2 -2.6437074480E+00 1.007E-03 1.077 +3 -2.6437080041E+00 1.179E-03 1.083 +4 -2.6437079640E+00 7.856E-04 1.074 +5 -2.6437079380E+00 1.831E-04 1.045 +6 -2.6437079438E+00 3.972E-04 1.062 +7 -2.6437079370E+00 4.158E-05 1.051 +8 -2.6437079366E+00 1.574E-05 1.060 +9 -2.6437079361E+00 3.535E-06 1.018 +10 -2.6437079360E+00 1.306E-06 0.989 +11 -2.6437079397E+00 5.530E-07 0.982 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6437079397E+00 (Ha/atom) +Total free energy : -5.2874158794E+01 (Ha) +Band structure energy : -4.5840251762E+00 (Ha) +Exchange correlation energy : -2.3074532408E+01 (Ha) +Self and correction energy : -7.6944967240E+01 (Ha) +-Entropy*kb*T : -8.8417596291E-02 (Ha) +Fermi level : 8.3744037273E-02 (Ha) +RMS force : 5.7191105049E-02 (Ha/Bohr) +Maximum force : 8.4553273120E-02 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : 9.8341536635E+00 (GPa) +Maximum stress : 2.2224377227E+01 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 12.039 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.020262807294 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6443508194E+00 3.049E-03 1.121 +2 -2.6444693285E+00 1.337E-03 1.095 +3 -2.6444700152E+00 1.867E-03 1.097 +4 -2.6444698728E+00 7.020E-04 1.051 +5 -2.6444698487E+00 2.846E-04 1.056 +6 -2.6444698570E+00 4.138E-04 1.042 +7 -2.6444698478E+00 4.032E-05 1.046 +8 -2.6444698491E+00 1.946E-05 1.083 +9 -2.6444698487E+00 4.305E-06 1.011 +10 -2.6444698491E+00 1.612E-06 1.023 +11 -2.6444698487E+00 8.773E-07 0.972 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6444698487E+00 (Ha/atom) +Total free energy : -5.2889396974E+01 (Ha) +Band structure energy : -4.5737411668E+00 (Ha) +Exchange correlation energy : -2.3070931141E+01 (Ha) +Self and correction energy : -7.6945014836E+01 (Ha) +-Entropy*kb*T : -8.7858377951E-02 (Ha) +Fermi level : 8.3880676994E-02 (Ha) +RMS force : 5.7157757688E-02 (Ha/Bohr) +Maximum force : 8.7284926575E-02 (Ha/Bohr) +Time for force calculation : 0.087 (sec) +Pressure : 9.6401620528E+00 (GPa) +Maximum stress : 2.2178857492E+01 (GPa) +Time for stress calculation : 0.143 (sec) +MD step time : 12.090 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202762918554 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149692 (Bohr) +Mesh spacing in y-direction : 0.149401 (Bohr) +Mesh spacing in z direction : 0.149658 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6452112915E+00 3.067E-03 1.117 +2 -2.6453325537E+00 1.167E-03 1.061 +3 -2.6453331700E+00 9.369E-04 1.066 +4 -2.6453332038E+00 8.802E-04 1.055 +5 -2.6453331566E+00 2.313E-04 1.056 +6 -2.6453331613E+00 2.684E-04 1.043 +7 -2.6453331581E+00 5.550E-05 1.040 +8 -2.6453331587E+00 1.954E-05 1.068 +9 -2.6453331581E+00 3.888E-06 1.019 +10 -2.6453331587E+00 1.256E-06 1.012 +11 -2.6453331611E+00 6.615E-07 0.978 +Total number of SCF: 11 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6453331611E+00 (Ha/atom) +Total free energy : -5.2906663221E+01 (Ha) +Band structure energy : -4.5636585477E+00 (Ha) +Exchange correlation energy : -2.3067629555E+01 (Ha) +Self and correction energy : -7.6945058434E+01 (Ha) +-Entropy*kb*T : -8.7183873144E-02 (Ha) +Fermi level : 8.4023753317E-02 (Ha) +RMS force : 5.7086106457E-02 (Ha/Bohr) +Maximum force : 9.0960683670E-02 (Ha/Bohr) +Time for force calculation : 0.085 (sec) +Pressure : 9.4275028369E+00 (GPa) +Maximum stress : 2.2085753090E+01 (GPa) +Time for stress calculation : 0.142 (sec) +MD step time : 12.003 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 137.776 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt new file mode 100644 index 00000000..3499e483 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt @@ -0,0 +1,43 @@ +# nprocs: 48 +LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +LATVEC: +1.0 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.30 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +TARGET_PRESSURE: 0.1 GPa +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 1000 +NPT_SCALE_VECS: 3 + +NSTATES: 72 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd new file mode 100644 index 00000000..72b50aa2 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd @@ -0,0 +1,1070 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + +:MDSTEP: 1 +:MDTM: 3.31 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400 +:TEN: -2.6303334274E+00 +:KEN: 1.0830495547E-02 +:KENIG: 1.1400521628E-02 +:FEN: -2.6411639230E+00 +:UEN: -2.6366860994E+00 +:TSEN: -4.4778235924E-03 +:NPT_NP_HAMIL: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 4.3400663469E+00 + 0.0000000000E+00 0.0000000000E+00 8.6801326939E+00 + 0.0000000000E+00 5.8266493047E+00 0.0000000000E+00 + 0.0000000000E+00 5.8266493047E+00 4.3400663469E+00 + 0.0000000000E+00 5.8266493047E+00 8.6801326939E+00 + 0.0000000000E+00 1.1653298609E+01 0.0000000000E+00 + 0.0000000000E+00 1.1653298609E+01 4.3400663469E+00 + 0.0000000000E+00 1.1653298609E+01 8.6801326939E+00 + 4.4408516321E+00 0.0000000000E+00 0.0000000000E+00 + 4.4408516321E+00 0.0000000000E+00 4.3400663469E+00 + 4.4408516321E+00 0.0000000000E+00 8.6801326939E+00 + 4.4408516321E+00 5.8266493047E+00 0.0000000000E+00 + 4.4408516321E+00 5.8266493047E+00 4.3400663469E+00 + 4.4408516321E+00 5.8266493047E+00 8.6801326939E+00 + 4.4408516321E+00 1.1653298609E+01 0.0000000000E+00 + 4.4408516321E+00 1.1653298609E+01 4.3400663469E+00 + 4.4408516321E+00 1.1653298609E+01 8.6801326939E+00 + 8.8817032643E+00 0.0000000000E+00 0.0000000000E+00 + 8.8817032643E+00 0.0000000000E+00 4.3400663469E+00 +:V: + -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 + 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 + 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 + -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 + 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 + -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 + -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 + 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 + 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 + -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 + 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 + 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 + 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1.8708096426E-04 + 9.5098517796E-05 -2.1112459254E-05 -4.6016541490E-04 + 5.3630681386E-04 2.6478464515E-05 -2.6038605482E-04 + 4.6819995730E-04 -4.7157084246E-04 2.2864675001E-04 + 7.8514810332E-04 -6.0686138969E-05 2.5425632414E-04 + 1.0532603449E-03 3.2957627565E-04 -1.3298575141E-05 + -3.4843214204E-04 5.4551506585E-04 -2.0517046796E-04 + 3.2869787661E-04 -8.2310603587E-04 -9.2570508843E-05 + 3.8864892806E-05 6.0108122393E-04 -8.2060174362E-05 + 2.1303446898E-04 2.5230641903E-05 -3.3460814450E-04 + 2.0947164111E-04 1.5691582025E-04 9.1412612992E-04 + -3.6480806322E-04 -2.5425670523E-05 -7.7376141843E-04 +:F: + -7.9612753745E-02 1.4316986109E-02 -1.6907479981E-02 + -7.5767596601E-02 -4.5776017092E-03 -2.8760513061E-02 + -4.7305332941E-02 -6.5583807489E-03 5.2914469991E-02 + -2.8974275266E-02 -6.3189115216E-03 2.5476690018E-02 + -2.8915024313E-02 5.7818978517E-04 -1.2659163464E-02 + -5.5470681792E-02 1.1674568414E-03 -1.5048554652E-02 + -3.5068221523E-02 -4.1824975983E-03 2.0892088396E-03 + -5.0562089970E-02 8.8509845013E-03 -1.0659614966E-02 + -4.7633323428E-02 -3.8178085124E-03 1.6094369355E-02 + 6.9593530343E-02 2.3862791774E-03 4.4149318540E-02 + 7.1009823739E-02 2.8143666890E-03 9.8078026568E-03 + 6.0890288923E-02 -8.0688756771E-03 -6.2013953498E-02 + 2.7733409016E-02 -5.7916729130E-03 -3.3694094776E-02 + 4.1851754748E-02 -3.2350556933E-04 1.1282252377E-02 + 4.2583723833E-02 3.1500866234E-03 2.3780112765E-02 + 3.0176889023E-02 -9.1979601086E-03 -8.9615264509E-03 + 4.9972426732E-02 1.2722835700E-02 -2.0808471699E-02 + 5.4711724653E-02 3.2425157148E-03 2.3644543855E-02 + 1.5545515219E-03 -2.5653534406E-03 5.7908204063E-02 + -7.6882295234E-04 2.1728666582E-03 -5.7633599912E-02 +:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020262708E+01 +:STRIO: + -2.3820521513E+00 1.6209117400E-01 1.1535853223E-01 + 1.6209117400E-01 -1.5489190736E+00 4.3045837774E-02 + 1.1535853223E-01 4.3045837774E-02 -8.9614447498E-01 +:STRESS: + -8.1610159146E+00 -1.6322785702E-01 5.0675272542E-01 + -1.6322785702E-01 1.5122524405E+00 -2.4829357930E-01 + 5.0675272542E-01 -2.4829357930E-01 -2.2154262961E+01 +:PRESIO: 1.6090385666E+00 +:PRES: 9.6010088116E+00 +:PRESIG: 1.7648906157E+00 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.5873698022E+03 1.6374734476E+02 +:TENST: -2.6307058733E+00 3.6933244632E-04 +:KENST: 1.1676040467E-02 7.3894370344E-04 +:FENST: -2.6423819138E+00 1.0999006712E-03 +:UENST: -2.6379257632E+00 1.1281909001E-03 +:TSENST: -4.4561505198E-03 2.8903124356E-05 +:AVGV: + 6.8583790313E-04 + 9.0334109659E-04 +:MAXV: + 1.2121015343E-03 + 9.5085620599E-04 +:MIND: +Al - Al: 4.0404248685E+00 +C - C: 1.7858386178E+01 +Al - C: 4.2696748068E+00 +:MDSTEP: 10 +:MDTM: 1.73 +:TWIST: 0 +:TEL: 2400 +:TIO: 2936.1195246819 +:TEN: -2.6320779701E+00 +:KEN: 1.3249845599E-02 +:KENIG: 1.3947205894E-02 +:FEN: -2.6453278157E+00 +:UEN: -2.6409674411E+00 +:TSEN: -4.3603745558E-03 +:NPT_NP_HAMIL: -4.0088287190E-04 +:R: + 1.3189958847E+01 2.5916824507E-01 1.5071209524E-01 + 1.3210303422E+01 1.7419699197E+01 4.5147054422E+00 + 1.5445127781E-01 1.7310417616E+01 8.5965483715E+00 + 1.3134592226E+01 5.7737808556E+00 1.2868703856E+01 + 3.5859003345E-02 5.9751977975E+00 4.3218770039E+00 + 1.3177717523E+01 5.9609385621E+00 8.6502040632E+00 + 1.2961398264E+01 1.1434450664E+01 9.7179907065E-02 + 1.3256307399E+01 1.1705569090E+01 4.4789551281E+00 + 8.8043384341E-02 1.1479632049E+01 8.7424796034E+00 + 4.4027222170E+00 1.7470794315E+01 1.2816634222E+01 + 4.5731219115E+00 8.5521190045E-03 4.2334066562E+00 + 4.5642105634E+00 1.7302500980E+01 8.8060886824E+00 + 4.7089747121E+00 5.8066503285E+00 1.1941520939E-01 + 4.8034500947E+00 5.9540655984E+00 4.3281044978E+00 + 4.2613188958E+00 6.0356559910E+00 8.5853370794E+00 + 4.5315045916E+00 1.1341613293E+01 1.2991402183E+01 + 4.4052875149E+00 1.1877719182E+01 4.3203548373E+00 + 4.4705936816E+00 1.1660353819E+01 8.5362083719E+00 + 8.9583401556E+00 6.3908087812E-02 2.5081055443E-01 + 8.7449941456E+00 1.7467251371E+01 4.1433933132E+00 +:V: + -6.0323908147E-04 6.8772562157E-04 3.3938364514E-04 + -5.3808221979E-04 -1.6348550159E-04 3.7401036324E-04 + 2.2531073551E-04 -4.4312687231E-04 -8.5116745210E-05 + -5.8691173669E-04 -1.4772195742E-04 -3.2293926606E-04 + -2.4932723951E-05 3.7605743831E-04 -7.5113387135E-05 + -5.4358759154E-04 3.4029982477E-04 -1.1117680627E-04 + -1.0379681324E-03 -5.6126105217E-04 2.4906222064E-04 + -3.3644306542E-04 1.5211331967E-04 3.2547328545E-04 + 6.0959593834E-05 -4.4532290355E-04 1.9519979178E-04 + 1.4945317056E-04 -1.8591513526E-05 -4.1164908454E-04 + 5.7992328541E-04 2.8066313261E-05 -2.4534356610E-04 + 5.0537631033E-04 -4.6545496399E-04 1.7176193248E-04 + 7.8666021544E-04 -6.3786693936E-05 2.1984310113E-04 + 1.0590902540E-03 3.2042514874E-04 -3.7125206483E-06 + -3.0420899665E-04 5.3338243299E-04 -1.8018917603E-04 + 3.4451596036E-04 -8.0843497835E-04 -9.7403894256E-05 + 7.8688182357E-05 5.9527964841E-04 -9.6866281931E-05 + 2.5203768776E-04 2.7202308955E-05 -3.0624763445E-04 + 2.0667968882E-04 1.4797154982E-04 9.9587150168E-04 + -3.5638409133E-04 -2.0747945750E-05 -8.5878699421E-04 +:F: + -7.6670441376E-02 1.5463271237E-02 -1.8520509830E-02 + -7.3866829570E-02 -4.7642148661E-03 -3.1640694874E-02 + -4.4688412463E-02 -7.1020654433E-03 5.7481263947E-02 + -2.6812217466E-02 -7.0314198219E-03 2.7824656014E-02 + -2.6112811076E-02 6.1944893367E-04 -1.3908144063E-02 + -5.4650652661E-02 1.2705996445E-03 -1.6316696405E-02 + -3.3512176310E-02 -4.6648647175E-03 2.3906087174E-03 + -4.8930806438E-02 9.8067565933E-03 -1.1609656099E-02 + -4.5708834879E-02 -4.2789792443E-03 1.7442734755E-02 + 6.5638100641E-02 2.9159476842E-03 4.8599121414E-02 + 6.7766640680E-02 3.2056460101E-03 1.0772972107E-02 + 6.0018960508E-02 -9.0928774421E-03 -6.7746306741E-02 + 2.5293466568E-02 -6.4272097368E-03 -3.6490596854E-02 + 4.0528993020E-02 -3.0990001540E-04 1.2463021870E-02 + 4.0383216823E-02 3.4206595913E-03 2.5349248075E-02 + 2.8112558848E-02 -9.8269246543E-03 -9.0561238680E-03 + 4.8234843801E-02 1.3972731280E-02 -2.2992569528E-02 + 5.3691915374E-02 3.3190104581E-03 2.5575450664E-02 + 7.3010168449E-04 -2.9133617269E-03 6.2652177696E-02 + 5.5438428903E-04 2.4177462367E-03 -6.2269956998E-02 +:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276164E+01 +:STRIO: + -2.5055609882E+00 1.5886068149E-01 1.4942546132E-01 + 1.5886068149E-01 -1.4981425309E+00 4.2869315297E-02 + 1.4942546132E-01 4.2869315297E-02 -8.6527647666E-01 +:STRESS: + -7.5417281215E+00 -1.8002784994E-01 5.2646366392E-01 + -1.8002784994E-01 1.4353487896E+00 -2.3277842638E-01 + 5.2646366392E-01 -2.3277842638E-01 -2.2061370895E+01 +:PRESIO: 1.6229933319E+00 +:PRES: 9.3892500758E+00 +:PRESIG: 1.8044086211E+00 +:TELST: 2.4000000000E+03 0.0000000000E+00 +:TIOST: 2.6222447744E+03 1.8729187604E+02 +:TENST: -2.6308430830E+00 5.4055921611E-04 +:KENST: 1.1833420980E-02 8.4519326225E-04 +:FENST: -2.6426765040E+00 1.3674259588E-03 +:UENST: -2.6382299310E+00 1.4064834210E-03 +:TSENST: -4.4465729234E-03 3.9716806428E-05 +:AVGV: + 6.8318771713E-04 + 9.7891466343E-04 +:MAXV: + 1.2059949429E-03 + 1.0277996503E-03 +:MIND: +Al - Al: 4.0173220757E+00 +C - C: 1.7834631325E+01 +Al - C: 4.2373037390E+00 diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout new file mode 100644 index 00000000..ff676c58 --- /dev/null +++ b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout @@ -0,0 +1,566 @@ +*************************************************************************** +* SPARC (version Sept 20, 2023) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Wed Sep 20 16:30:13 2023 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 45 59 44 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +NSTATES: 72 +CHEB_DEGREE: 26 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 3 +NPT_SCALE_CONSTRAINTS: none +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 1000 +TARGET_PRESSURE: 0.1 GPa +RESTART_FLAG: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.77E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +13.322568219000001 0.000000000000000 0.000000000000000 +0.000000000000000 17.479965394000001 0.000000000000000 +0.000000000000000 0.000000000000000 13.020212061000001 +Volume: 3.0321213535E+03 (Bohr^3) +Density: 1.6809673281E-01 (amu/Bohr^3), 1.8836706501E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 24 +NP_DOMAIN_PARAL: 1 2 1 +NP_DOMAIN_PHI_PARAL: 4 4 3 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 48 +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z-direction : 0.295914 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.out +MD output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.40 7.41 7.40 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 7.70 7.70 7.69 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 486.54 MB +Estimated memory per processor : 10.14 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6416593298E+00 1.490E-01 0.575 +2 -2.6418331372E+00 1.097E-01 0.173 +3 -2.6432599868E+00 1.873E-01 0.173 +4 -2.6411701109E+00 1.464E-02 0.169 +5 -2.6411623551E+00 8.770E-03 0.167 +6 -2.6411781051E+00 1.843E-02 0.166 +7 -2.6411630925E+00 2.036E-03 0.163 +8 -2.6411636184E+00 9.300E-04 0.163 +9 -2.6411638967E+00 3.375E-04 0.160 +10 -2.6411639244E+00 1.057E-04 0.159 +11 -2.6411639239E+00 2.406E-05 0.157 +12 -2.6411639268E+00 8.151E-06 0.154 +13 -2.6411639221E+00 5.822E-06 0.152 +14 -2.6411639239E+00 2.177E-06 0.151 +15 -2.6411639242E+00 1.298E-06 0.146 +16 -2.6411639238E+00 1.166E-06 0.147 +17 -2.6411639230E+00 1.890E-07 0.145 +Total number of SCF: 17 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6411639230E+00 (Ha/atom) +Total free energy : -5.2823278459E+01 (Ha) +Band structure energy : -4.6254100070E+00 (Ha) +Exchange correlation energy : -2.3093917821E+01 (Ha) +Self and correction energy : -7.6944144920E+01 (Ha) +-Entropy*kb*T : -8.9556471848E-02 (Ha) +Fermi level : 8.3250269324E-02 (Ha) +RMS force : 5.7129795564E-02 (Ha/Bohr) +Maximum force : 8.4296371652E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 1.0501509997E+01 (GPa) +Maximum stress : 2.2117981641E+01 (GPa) +Time for stress calculation : 0.070 (sec) +MD step time : 3.310 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202134341207 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295914 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6415612454E+00 3.496E-02 0.195 +2 -2.6414285370E+00 5.374E-02 0.172 +3 -2.6413354151E+00 3.724E-02 0.167 +4 -2.6412658881E+00 1.148E-02 0.168 +5 -2.6412628265E+00 8.843E-03 0.168 +6 -2.6412586180E+00 1.050E-03 0.168 +7 -2.6412587473E+00 4.022E-04 0.161 +8 -2.6412588298E+00 1.705E-04 0.159 +9 -2.6412588480E+00 4.622E-05 0.158 +10 -2.6412588486E+00 1.494E-05 0.155 +11 -2.6412588498E+00 6.064E-06 0.184 +12 -2.6412588495E+00 6.228E-06 0.150 +13 -2.6412588540E+00 2.030E-06 0.147 +14 -2.6412588554E+00 2.195E-06 0.147 +15 -2.6412588528E+00 2.855E-07 0.146 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6412588528E+00 (Ha/atom) +Total free energy : -5.2825177055E+01 (Ha) +Band structure energy : -4.6250723181E+00 (Ha) +Exchange correlation energy : -2.3092651087E+01 (Ha) +Self and correction energy : -7.6944165008E+01 (Ha) +-Entropy*kb*T : -8.9604604644E-02 (Ha) +Fermi level : 8.3242170610E-02 (Ha) +RMS force : 5.7133807589E-02 (Ha/Bohr) +Maximum force : 8.5865646772E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 1.0469080476E+01 (GPa) +Maximum stress : 2.2108768015E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 2.610 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202161803995 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295914 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6417671320E+00 3.553E-02 0.177 +2 -2.6415292189E+00 3.961E-02 0.169 +3 -2.6415594912E+00 4.875E-02 0.168 +4 -2.6414403188E+00 4.640E-03 0.166 +5 -2.6414422242E+00 7.683E-03 0.164 +6 -2.6414389211E+00 1.176E-03 0.164 +7 -2.6414390600E+00 4.278E-04 0.162 +8 -2.6414391511E+00 1.679E-04 0.162 +9 -2.6414391706E+00 4.245E-05 0.188 +10 -2.6414391715E+00 1.417E-05 0.154 +11 -2.6414391729E+00 6.384E-06 0.154 +12 -2.6414391727E+00 6.358E-06 0.174 +13 -2.6414391758E+00 3.854E-06 0.150 +14 -2.6414391761E+00 2.254E-06 0.148 +15 -2.6414391730E+00 5.080E-07 0.148 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6414391730E+00 (Ha/atom) +Total free energy : -5.2828783459E+01 (Ha) +Band structure energy : -4.6224988492E+00 (Ha) +Exchange correlation energy : -2.3090753735E+01 (Ha) +Self and correction energy : -7.6944211500E+01 (Ha) +-Entropy*kb*T : -8.9604591012E-02 (Ha) +Fermi level : 8.3266403101E-02 (Ha) +RMS force : 5.7143450874E-02 (Ha/Bohr) +Maximum force : 8.7004888541E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 1.0414095289E+01 (GPa) +Maximum stress : 2.2114533463E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 2.613 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202203038899 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295914 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6416705852E+00 2.870E-03 0.164 +2 -2.6417055025E+00 9.386E-04 0.160 +3 -2.6417060056E+00 2.865E-03 0.164 +4 -2.6417055732E+00 2.967E-04 0.160 +5 -2.6417055748E+00 3.203E-04 0.173 +6 -2.6417055729E+00 3.069E-05 0.156 +7 -2.6417055702E+00 1.180E-05 0.154 +8 -2.6417055725E+00 5.606E-06 0.152 +9 -2.6417055707E+00 2.166E-06 0.149 +10 -2.6417055722E+00 6.304E-07 0.148 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6417055722E+00 (Ha/atom) +Total free energy : -5.2834111444E+01 (Ha) +Band structure energy : -4.6177954875E+00 (Ha) +Exchange correlation energy : -2.3088288764E+01 (Ha) +Self and correction energy : -7.6944281800E+01 (Ha) +-Entropy*kb*T : -8.9546790194E-02 (Ha) +Fermi level : 8.3321081199E-02 (Ha) +RMS force : 5.7157729919E-02 (Ha/Bohr) +Maximum force : 8.7601139033E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 1.0336705250E+01 (GPa) +Maximum stress : 2.2133610691E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 1.741 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202258172506 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295914 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6420306026E+00 2.818E-03 0.165 +2 -2.6420643648E+00 7.521E-04 0.160 +3 -2.6420647274E+00 2.209E-03 0.160 +4 -2.6420644542E+00 2.470E-04 0.158 +5 -2.6420644590E+00 3.412E-04 0.157 +6 -2.6420644562E+00 3.445E-05 0.156 +7 -2.6420644526E+00 1.115E-05 0.154 +8 -2.6420644535E+00 4.996E-06 0.152 +9 -2.6420644532E+00 2.102E-06 0.152 +10 -2.6420644556E+00 5.699E-07 0.147 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6420644556E+00 (Ha/atom) +Total free energy : -5.2841289113E+01 (Ha) +Band structure energy : -4.6112518823E+00 (Ha) +Exchange correlation energy : -2.3085340094E+01 (Ha) +Self and correction energy : -7.6944369369E+01 (Ha) +-Entropy*kb*T : -8.9415583087E-02 (Ha) +Fermi level : 8.3399930889E-02 (Ha) +RMS force : 5.7174102556E-02 (Ha/Bohr) +Maximum force : 8.7638806239E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 1.0235872685E+01 (GPa) +Maximum stress : 2.2160050022E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 1.721 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202327479634 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295914 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6424882717E+00 2.838E-03 0.165 +2 -2.6425231758E+00 5.941E-04 0.158 +3 -2.6425234375E+00 1.783E-03 0.157 +4 -2.6425232812E+00 2.078E-04 0.158 +5 -2.6425232806E+00 8.524E-05 0.157 +6 -2.6425232799E+00 1.350E-04 0.155 +7 -2.6425232802E+00 1.776E-05 0.157 +8 -2.6425232801E+00 5.729E-06 0.154 +9 -2.6425232788E+00 1.682E-06 0.151 +10 -2.6425232826E+00 6.651E-07 0.148 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6425232826E+00 (Ha/atom) +Total free energy : -5.2850465652E+01 (Ha) +Band structure energy : -4.6032180993E+00 (Ha) +Exchange correlation energy : -2.3082029569E+01 (Ha) +Self and correction energy : -7.6944459710E+01 (Ha) +-Entropy*kb*T : -8.9194886930E-02 (Ha) +Fermi level : 8.3497858679E-02 (Ha) +RMS force : 5.7189445508E-02 (Ha/Bohr) +Maximum force : 8.7126154189E-02 (Ha/Bohr) +Time for force calculation : 0.042 (sec) +Pressure : 1.0111117324E+01 (GPa) +Maximum stress : 2.2185634781E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 1.720 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202411459538 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295915 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6430436947E+00 2.890E-03 0.165 +2 -2.6430796895E+00 1.393E-03 0.161 +3 -2.6430803671E+00 3.487E-03 0.161 +4 -2.6430797302E+00 3.801E-04 0.159 +5 -2.6430797293E+00 3.107E-04 0.157 +6 -2.6430797198E+00 5.281E-05 0.157 +7 -2.6430797200E+00 1.428E-05 0.154 +8 -2.6430797204E+00 6.694E-06 0.153 +9 -2.6430797206E+00 2.542E-06 0.150 +10 -2.6430797218E+00 6.207E-07 0.171 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6430797218E+00 (Ha/atom) +Total free energy : -5.2861594437E+01 (Ha) +Band structure energy : -4.5939845002E+00 (Ha) +Exchange correlation energy : -2.3078478919E+01 (Ha) +Self and correction energy : -7.6944534698E+01 (Ha) +-Entropy*kb*T : -8.8871123543E-02 (Ha) +Fermi level : 8.3612141435E-02 (Ha) +RMS force : 5.7196393413E-02 (Ha/Bohr) +Maximum force : 8.6090119136E-02 (Ha/Bohr) +Time for force calculation : 0.040 (sec) +Pressure : 9.9629699894E+00 (GPa) +Maximum stress : 2.2201341571E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 1.745 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202510922568 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295915 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6436914056E+00 2.850E-03 0.163 +2 -2.6437281899E+00 9.570E-04 0.161 +3 -2.6437286822E+00 2.768E-03 0.161 +4 -2.6437282832E+00 2.128E-04 0.158 +5 -2.6437282854E+00 2.574E-04 0.158 +6 -2.6437282858E+00 5.766E-05 0.158 +7 -2.6437282834E+00 1.498E-05 0.156 +8 -2.6437282824E+00 6.018E-06 0.153 +9 -2.6437282836E+00 1.357E-06 0.150 +10 -2.6437282832E+00 6.258E-07 0.145 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6437282832E+00 (Ha/atom) +Total free energy : -5.2874565663E+01 (Ha) +Band structure energy : -4.5838920605E+00 (Ha) +Exchange correlation energy : -2.3074814654E+01 (Ha) +Self and correction energy : -7.6944579776E+01 (Ha) +-Entropy*kb*T : -8.8433703576E-02 (Ha) +Fermi level : 8.3741340135E-02 (Ha) +RMS force : 5.7184492977E-02 (Ha/Bohr) +Maximum force : 8.4571587781E-02 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 9.7927043941E+00 (GPa) +Maximum stress : 2.2195898205E+01 (GPa) +Time for stress calculation : 0.068 (sec) +MD step time : 1.723 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202627080844 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295915 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6444376960E+00 2.856E-03 0.164 +2 -2.6444738354E+00 6.952E-04 0.181 +3 -2.6444741022E+00 1.592E-03 0.162 +4 -2.6444739629E+00 2.603E-04 0.157 +5 -2.6444739578E+00 1.792E-04 0.157 +6 -2.6444739578E+00 1.315E-04 0.161 +7 -2.6444739566E+00 1.491E-05 0.157 +8 -2.6444739563E+00 6.189E-06 0.154 +9 -2.6444739566E+00 1.678E-06 0.149 +10 -2.6444739597E+00 5.098E-07 0.147 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6444739597E+00 (Ha/atom) +Total free energy : -5.2889479194E+01 (Ha) +Band structure energy : -4.5733440317E+00 (Ha) +Exchange correlation energy : -2.3071238325E+01 (Ha) +Self and correction energy : -7.6944597031E+01 (Ha) +-Entropy*kb*T : -8.7879338736E-02 (Ha) +Fermi level : 8.3882419415E-02 (Ha) +RMS force : 5.7147378151E-02 (Ha/Bohr) +Maximum force : 8.7283815615E-02 (Ha/Bohr) +Time for force calculation : 0.040 (sec) +Pressure : 9.6010088116E+00 (GPa) +Maximum stress : 2.2154262961E+01 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 1.748 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 13.322568219 17.479965394 13.0202761638145 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.296057 (Bohr) +Mesh spacing in y-direction : 0.296271 (Bohr) +Mesh spacing in z direction : 0.295915 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6452910309E+00 2.901E-03 0.165 +2 -2.6453278395E+00 1.826E-03 0.162 +3 -2.6453285382E+00 3.658E-03 0.161 +4 -2.6453278184E+00 3.040E-04 0.158 +5 -2.6453278212E+00 3.691E-04 0.166 +6 -2.6453278169E+00 4.303E-05 0.156 +7 -2.6453278155E+00 1.498E-05 0.155 +8 -2.6453278147E+00 6.042E-06 0.151 +9 -2.6453278167E+00 1.672E-06 0.150 +10 -2.6453278157E+00 6.665E-07 0.147 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6453278157E+00 (Ha/atom) +Total free energy : -5.2906556313E+01 (Ha) +Band structure energy : -4.5629010816E+00 (Ha) +Exchange correlation energy : -2.3067993852E+01 (Ha) +Self and correction energy : -7.6944612855E+01 (Ha) +-Entropy*kb*T : -8.7207491117E-02 (Ha) +Fermi level : 8.4030402419E-02 (Ha) +RMS force : 5.7081439141E-02 (Ha/Bohr) +Maximum force : 9.0964378290E-02 (Ha/Bohr) +Time for force calculation : 0.040 (sec) +Pressure : 9.3892500758E+00 (GPa) +Maximum stress : 2.2061370895E+01 (GPa) +Time for stress calculation : 0.067 (sec) +MD step time : 1.729 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 20.691 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt index 697976a7..2707f234 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt @@ -35,3 +35,4 @@ RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 TARGET_PRESSURE: 12 GPa NPT_NP_QMASS: 500.0 NPT_NP_BMASS: 0.05 +NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd index bcbeeb88..9559efc4 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd @@ -22,13 +22,15 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 14.52 +:MDTM: 15.73 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422551573E+00 @@ -37,7 +39,7 @@ :FEN: -3.2468734241E+00 :UEN: -3.2459708634E+00 :TSEN: -9.0256070747E-04 -:NPT_NP_HAMIL: -NAN +:NPT_NP_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -113,62 +115,76 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1952002850E-02 -8.2688740595E-03 -1.2342690969E-02 - -1.1927253270E-02 -8.2570019131E-03 -1.2361453895E-02 - -1.2076194023E-02 -8.3945386340E-03 -1.2283136589E-02 - -1.2087123626E-02 -8.2094224794E-03 -1.2302192279E-02 - -1.2085760128E-02 -8.2289348645E-03 -1.2338848426E-02 - -1.2193730245E-02 -8.3002113393E-03 -1.2224964727E-02 - -1.1236548481E-02 -9.1342911391E-03 -1.3294992280E-02 - -1.1190673764E-02 -9.0809986433E-03 -1.3288317878E-02 - -1.1313489166E-02 -9.1954994684E-03 -1.3185771322E-02 - -5.2361265723E-03 -1.3372477469E-02 -5.5778559821E-03 - -5.2485931254E-03 -1.3382993885E-02 -5.6230110654E-03 - -5.3525319933E-03 -1.3485490829E-02 -5.5142638335E-03 - -5.4009889946E-03 -1.3337400582E-02 -5.5668278032E-03 - -5.3808621945E-03 -1.3317750348E-02 -5.5760147586E-03 - -5.4842864345E-03 -1.3403929687E-02 -5.4563460920E-03 - -4.5148351652E-03 -1.4216684703E-02 -6.5172549158E-03 - -4.4844639939E-03 -1.4180780989E-02 -6.5302476549E-03 - -4.6285018152E-03 -1.4321034009E-02 -6.4506424214E-03 - 5.6896783089E-03 1.3191806961E-02 6.0330212181E-03 - 5.8055620668E-03 1.3309824786E-02 5.9460755949E-03 - 5.7438770331E-03 1.3247844571E-02 6.0466560191E-03 - 4.9686461086E-03 1.4021831150E-02 6.9276324777E-03 - 5.1005031006E-03 1.4148532609E-02 6.8566469225E-03 - 4.9883202793E-03 1.4034163271E-02 6.9185808959E-03 - 5.7547818357E-03 1.3243034510E-02 6.0937276171E-03 - 5.8409249757E-03 1.3311261575E-02 5.9687252026E-03 - 5.7562998353E-03 1.3236809943E-02 6.0560867656E-03 - 1.1521395868E-02 8.3682180112E-03 1.1893703984E-02 - 1.1660258869E-02 8.5078526539E-03 1.1828197745E-02 - 1.1554238949E-02 8.4049634195E-03 1.1893754675E-02 - 1.0829534460E-02 9.2210353823E-03 1.2808294499E-02 - 1.0917498106E-02 9.3098275138E-03 1.2692969480E-02 - 1.0820600711E-02 9.2131297432E-03 1.2764496181E-02 - 1.1567576312E-02 8.3922600758E-03 1.1933423651E-02 - 1.1665445149E-02 8.4924088539E-03 1.1832436327E-02 - 1.1608823876E-02 8.4335100103E-03 1.1940403637E-02 + -1.1952002851E-02 -8.2688740600E-03 -1.2342690968E-02 + -1.1927253270E-02 -8.2570019133E-03 -1.2361453895E-02 + -1.2076194022E-02 -8.3945386334E-03 -1.2283136590E-02 + -1.2087123626E-02 -8.2094224800E-03 -1.2302192279E-02 + -1.2085760127E-02 -8.2289348648E-03 -1.2338848426E-02 + -1.2193730245E-02 -8.3002113386E-03 -1.2224964728E-02 + -1.1236548482E-02 -9.1342911398E-03 -1.3294992280E-02 + -1.1190673764E-02 -9.0809986427E-03 -1.3288317879E-02 + -1.1313489165E-02 -9.1954994682E-03 -1.3185771322E-02 + -5.2361265726E-03 -1.3372477469E-02 -5.5778559813E-03 + -5.2485931258E-03 -1.3382993885E-02 -5.6230110655E-03 + -5.3525319930E-03 -1.3485490828E-02 -5.5142638347E-03 + -5.4009889947E-03 -1.3337400582E-02 -5.5668278028E-03 + -5.3808621947E-03 -1.3317750348E-02 -5.5760147584E-03 + -5.4842864344E-03 -1.3403929686E-02 -5.4563460922E-03 + -4.5148351667E-03 -1.4216684704E-02 -6.5172549153E-03 + -4.4844639938E-03 -1.4180780988E-02 -6.5302476552E-03 + -4.6285018145E-03 -1.4321034009E-02 -6.4506424219E-03 + 5.6896783084E-03 1.3191806960E-02 6.0330212185E-03 + 5.8055620669E-03 1.3309824787E-02 5.9460755952E-03 + 5.7438770333E-03 1.3247844572E-02 6.0466560189E-03 + 4.9686461085E-03 1.4021831150E-02 6.9276324783E-03 + 5.1005031006E-03 1.4148532610E-02 6.8566469220E-03 + 4.9883202791E-03 1.4034163270E-02 6.9185808958E-03 + 5.7547818352E-03 1.3243034510E-02 6.0937276177E-03 + 5.8409249761E-03 1.3311261574E-02 5.9687252020E-03 + 5.7562998355E-03 1.3236809944E-02 6.0560867653E-03 + 1.1521395867E-02 8.3682180103E-03 1.1893703985E-02 + 1.1660258869E-02 8.5078526543E-03 1.1828197744E-02 + 1.1554238949E-02 8.4049634198E-03 1.1893754675E-02 + 1.0829534459E-02 9.2210353819E-03 1.2808294499E-02 + 1.0917498106E-02 9.3098275148E-03 1.2692969480E-02 + 1.0820600711E-02 9.2131297426E-03 1.2764496181E-02 + 1.1567576311E-02 8.3922600758E-03 1.1933423652E-02 + 1.1665445149E-02 8.4924088531E-03 1.1832436326E-02 + 1.1608823876E-02 8.4335100109E-03 1.1940403637E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 :STRESS: - -1.5695363190E+01 -5.1698104078E+00 -3.8880853188E+00 - -5.1698104078E+00 -8.7221650543E+00 -4.6761079626E+00 + -1.5695363189E+01 -5.1698104078E+00 -3.8880853188E+00 + -5.1698104078E+00 -8.7221650542E+00 -4.6761079626E+00 -3.8880853188E+00 -4.6761079626E+00 -1.5374291311E+01 :PRESIO: 6.5932011013E-01 :PRES: 1.3263939851E+01 :PRESIG: 6.7815782756E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 1.0000000000E+03 0.0000000000E+00 +:TENST: -3.2422551573E+00 0.0000000000E+00 +:KENST: 4.6182668634E-03 0.0000000000E+00 +:FENST: -3.2468734241E+00 0.0000000000E+00 +:UENST: -3.2459708634E+00 0.0000000000E+00 +:TSENST: -9.0256070747E-04 0.0000000000E+00 +:AVGV: + 4.6280540758E-04 + 3.3360644701E-04 +:MAXV: + 6.9176537131E-04 + 6.5417578524E-04 :MIND: Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 9.08 +:MDTM: 9.44 +:TWIST: 0 :TEL: 1000 -:TIO: 998.91207588603 +:TIO: 998.912075886134 :TEN: -3.2422552453E+00 :KEN: 4.6132425395E-03 :KENIG: 4.7450494692E-03 @@ -220,20 +236,20 @@ Si - Al: 4.2720873613E+00 -2.2872661973E-04 -6.6963082882E-05 -3.1299375764E-04 1.9769641803E-04 3.0794952457E-04 -2.5530907400E-05 -1.2029647350E-04 2.8334075063E-04 -4.3459309111E-05 - -5.5046317852E-04 -3.8365791097E-04 1.8177692158E-04 - 2.9187788453E-05 1.1776046422E-04 2.6989508164E-04 - 3.1433215570E-04 -3.0141499534E-04 9.9344397174E-05 + -5.5046317852E-04 -3.8365791098E-04 1.8177692158E-04 + 2.9187788454E-05 1.1776046422E-04 2.6989508164E-04 + 3.1433215570E-04 -3.0141499533E-04 9.9344397174E-05 -3.0846975283E-04 6.8486666865E-06 -4.2798263211E-04 1.5184215471E-05 3.9053380303E-05 -2.1303385301E-04 6.9034799602E-05 -3.0337176629E-04 3.0123862356E-04 3.8195973774E-04 -6.7142525839E-06 2.6362002041E-04 5.4576313967E-04 2.6739777888E-04 -3.5171175390E-05 -4.8109329868E-04 4.2126639316E-04 -2.0647341531E-04 - 4.3883949776E-05 -5.5489480925E-04 -4.1227747381E-05 - -2.2070466417E-04 4.3848260177E-04 -1.9602314922E-05 + 4.3883949775E-05 -5.5489480925E-04 -4.1227747381E-05 + -2.2070466417E-04 4.3848260177E-04 -1.9602314923E-05 -9.6618469517E-05 3.2080168948E-05 -2.9792467260E-04 1.2389050120E-04 1.1839705233E-04 1.4210212263E-04 - -1.4072730678E-04 1.2553945534E-05 -5.5490352391E-05 + -1.4072730678E-04 1.2553945535E-05 -5.5490352391E-05 1.9605777409E-04 -3.0220784827E-04 -4.9870344160E-04 -1.2842247487E-04 -9.0894871076E-05 -1.9789785786E-04 -5.7508698223E-05 -1.4143852657E-04 1.6255458538E-04 @@ -249,71 +265,85 @@ Si - Al: 4.2720873613E+00 1.4105649403E-04 2.9705467954E-04 3.7425130278E-04 2.2630801252E-04 -4.4931874246E-06 1.1119766254E-04 1.5462219094E-04 2.4562269249E-04 4.8566111906E-05 - -1.2350127459E-04 9.7446778569E-06 6.9799189288E-05 + -1.2350127459E-04 9.7446778571E-06 6.9799189288E-05 :F: - -1.2052498903E-02 -8.5918005788E-03 -1.2771861192E-02 - -1.2043812805E-02 -8.3912780618E-03 -1.2688947789E-02 - -1.2750427335E-02 -8.7171938569E-03 -1.2478549861E-02 - -1.1828886903E-02 -8.1103161576E-03 -1.1798862202E-02 - -1.2702080128E-02 -8.5881309589E-03 -1.2480837965E-02 - -1.2080961634E-02 -9.3218750719E-03 -1.2827624874E-02 - -9.4780116539E-03 -8.1159509262E-03 -1.2905281408E-02 - -1.1649556159E-02 -9.6249003694E-03 -1.4346405308E-02 - -1.2371680732E-02 -9.3678583165E-03 -1.3252396755E-02 - -4.3172231368E-03 -1.3015996205E-02 -4.5683994466E-03 - -5.4216442254E-03 -1.3284081925E-02 -5.0936692508E-03 - -5.4336947312E-03 -1.3020459771E-02 -5.7678222660E-03 - -6.3282252487E-03 -1.3408410249E-02 -6.4309449948E-03 - -6.9923356253E-03 -1.4700152031E-02 -6.4035843733E-03 - -4.4942688504E-03 -1.2774517951E-02 -4.5411345185E-03 - -4.1972338517E-03 -1.3317576699E-02 -5.9779852696E-03 - -3.8387277946E-03 -1.4319869781E-02 -6.7562799954E-03 - -4.4035565373E-03 -1.4075512831E-02 -5.7079866746E-03 - 5.6540854966E-03 1.3451108634E-02 5.9637200022E-03 - 6.1535372448E-03 1.3912278751E-02 6.1184567334E-03 - 5.8751784751E-03 1.3693051943E-02 7.0969904681E-03 - 5.4817094005E-03 1.4004563260E-02 7.1526474616E-03 - 5.3407194243E-03 1.4435235404E-02 7.2735224497E-03 - 5.2681318406E-03 1.4274545921E-02 6.7801435340E-03 - 4.8212202995E-03 1.2396642870E-02 5.6395268723E-03 - 6.6222910386E-03 1.4165057411E-02 6.2101592040E-03 - 5.2603583057E-03 1.3108671317E-02 6.5738844428E-03 - 1.1085481093E-02 8.0800879168E-03 1.0903549768E-02 - 1.1184246830E-02 8.0902306334E-03 1.1790915259E-02 - 1.1694515372E-02 8.3416764332E-03 1.2085348088E-02 - 1.1623349170E-02 9.9993577110E-03 1.2316410975E-02 - 1.1893165925E-02 1.0614910635E-02 1.4460041861E-02 - 1.0230743429E-02 8.3109553351E-03 1.1515504737E-02 - 1.0938170497E-02 7.9668988413E-03 1.1183713716E-02 - 1.1731622485E-02 8.0261797600E-03 1.1693754440E-02 - 1.1526299929E-02 7.8744289657E-03 1.2040284131E-02 + -1.2052498904E-02 -8.5918005816E-03 -1.2771861193E-02 + -1.2043812804E-02 -8.3912780617E-03 -1.2688947790E-02 + -1.2750427335E-02 -8.7171938565E-03 -1.2478549861E-02 + -1.1828886904E-02 -8.1103161581E-03 -1.1798862200E-02 + -1.2702080127E-02 -8.5881309566E-03 -1.2480837965E-02 + -1.2080961636E-02 -9.3218750728E-03 -1.2827624874E-02 + -9.4780116536E-03 -8.1159509259E-03 -1.2905281407E-02 + -1.1649556158E-02 -9.6249003694E-03 -1.4346405310E-02 + -1.2371680732E-02 -9.3678583166E-03 -1.3252396755E-02 + -4.3172231365E-03 -1.3015996208E-02 -4.5683994458E-03 + -5.4216442245E-03 -1.3284081924E-02 -5.0936692522E-03 + -5.4336947309E-03 -1.3020459770E-02 -5.7678222661E-03 + -6.3282252507E-03 -1.3408410250E-02 -6.4309449944E-03 + -6.9923356255E-03 -1.4700152029E-02 -6.4035843747E-03 + -4.4942688502E-03 -1.2774517952E-02 -4.5411345168E-03 + -4.1972338539E-03 -1.3317576698E-02 -5.9779852688E-03 + -3.8387277928E-03 -1.4319869780E-02 -6.7562799966E-03 + -4.4035565376E-03 -1.4075512831E-02 -5.7079866742E-03 + 5.6540854970E-03 1.3451108632E-02 5.9637200022E-03 + 6.1535372465E-03 1.3912278754E-02 6.1184567329E-03 + 5.8751784739E-03 1.3693051942E-02 7.0969904685E-03 + 5.4817094001E-03 1.4004563262E-02 7.1526474626E-03 + 5.3407194249E-03 1.4435235406E-02 7.2735224487E-03 + 5.2681318391E-03 1.4274545919E-02 6.7801435356E-03 + 4.8212202989E-03 1.2396642869E-02 5.6395268720E-03 + 6.6222910408E-03 1.4165057410E-02 6.2101592027E-03 + 5.2603583052E-03 1.3108671316E-02 6.5738844442E-03 + 1.1085481093E-02 8.0800879152E-03 1.0903549768E-02 + 1.1184246830E-02 8.0902306357E-03 1.1790915258E-02 + 1.1694515372E-02 8.3416764318E-03 1.2085348090E-02 + 1.1623349169E-02 9.9993577128E-03 1.2316410975E-02 + 1.1893165926E-02 1.0614910637E-02 1.4460041861E-02 + 1.0230743428E-02 8.3109553333E-03 1.1515504738E-02 + 1.0938170497E-02 7.9668988412E-03 1.1183713716E-02 + 1.1731622486E-02 8.0261797596E-03 1.1693754439E-02 + 1.1526299928E-02 7.8744289651E-03 1.2040284131E-02 :LATVEC_SCALE: 3.0960367687E+01 3.0960367687E+01 2.0640245125E+01 :STRIO: -6.8170069346E-01 4.5497508536E-02 -9.4169270212E-02 4.5497508536E-02 -6.7736350742E-01 -1.3185106365E-01 -9.4169270212E-02 -1.3185106365E-01 -6.1687341503E-01 :STRESS: - -1.5696517346E+01 -5.1694001222E+00 -3.9227336943E+00 - -5.1694001222E+00 -8.7133124540E+00 -4.6843187899E+00 - -3.9227336943E+00 -4.6843187899E+00 -1.5380314836E+01 + -1.5696517347E+01 -5.1694001222E+00 -3.9227336943E+00 + -5.1694001222E+00 -8.7133124541E+00 -4.6843187899E+00 + -3.9227336943E+00 -4.6843187899E+00 -1.5380314837E+01 :PRESIO: 6.5864587197E-01 :PRES: 1.3263381546E+01 :PRESIG: 6.7739590834E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9945603794E+02 5.4396205697E-01 +:TENST: -3.2422552013E+00 4.2146848511E-08 +:KENST: 4.6157547014E-03 2.5121619426E-06 +:FENST: -3.2468709560E+00 2.4680209890E-06 +:UENST: -3.2459687793E+00 2.0840327426E-06 +:TSENST: -9.0217669719E-04 3.8401027990E-07 +:AVGV: + 4.6231425660E-04 + 3.3407001776E-04 +:MAXV: + 6.9515894066E-04 + 6.4846860347E-04 :MIND: Si - Si: 7.2123692151E+00 Al - Al: 7.2162315135E+00 Si - Al: 4.2552842785E+00 :MDSTEP: 3 -:MDTM: 9.04 +:MDTM: 9.17 +:TWIST: 0 :TEL: 1000 -:TIO: 997.05189450416 +:TIO: 997.051894503454 :TEN: -3.2422570647E+00 -:KEN: 4.6046517255E-03 +:KEN: 4.6046517254E-03 :KENIG: 4.7362132033E-03 :FEN: -3.2468617164E+00 :UEN: -3.2459605381E+00 :TSEN: -9.0117835535E-04 -:NPT_NP_HAMIL: 2.0131335011E-06 +:NPT_NP_HAMIL: 2.0131333578E-06 :R: 1.0815184759E-01 1.2497053429E-01 1.3376883145E-01 5.2688301699E+00 5.2652886959E+00 1.3555812873E-01 @@ -352,106 +382,120 @@ Si - Al: 4.2552842785E+00 1.2853521141E+01 1.8073456279E+01 1.8015873003E+01 1.8005536594E+01 2.3226869343E+01 1.8016577237E+01 :V: - -8.3591563250E-06 5.0086905387E-04 2.9809378964E-04 + -8.3591563251E-06 5.0086905387E-04 2.9809378964E-04 2.2205681050E-05 -8.4313622766E-05 3.5222320089E-04 - 4.4189104200E-04 -2.9009097897E-04 -2.1931421222E-04 + 4.4189104200E-04 -2.9009097897E-04 -2.1931421221E-04 -2.3263153222E-04 -6.9607904271E-05 -3.1691947295E-04 1.9366372515E-04 3.0528602975E-04 -2.9572920444E-05 - -1.2424358441E-04 2.8043126235E-04 -4.7619864902E-05 + -1.2424358441E-04 2.8043126234E-04 -4.7619864902E-05 -5.5372495040E-04 -3.8641919513E-04 1.7767280813E-04 2.5434184614E-05 1.1469312399E-04 2.6535721493E-04 3.1044844209E-04 -3.0455102050E-04 9.5098284655E-05 - -3.0997638568E-04 2.6454561732E-06 -4.2961368741E-04 - 1.3437886648E-05 3.4775204694E-05 -2.1475682144E-04 + -3.0997638568E-04 2.6454561722E-06 -4.2961368741E-04 + 1.3437886649E-05 3.4775204694E-05 -2.1475682144E-04 6.7304070721E-05 -3.0768871744E-04 2.9948398911E-04 - 3.8005324824E-04 -1.1049168462E-05 2.6163750198E-04 - 5.4370136089E-04 2.6274470657E-04 -3.7253014193E-05 - -4.8271962695E-04 4.1729122570E-04 -2.0801547553E-04 - 4.2543637937E-05 -5.5939881412E-04 -4.3174260328E-05 + 3.8005324824E-04 -1.1049168463E-05 2.6163750198E-04 + 5.4370136089E-04 2.6274470657E-04 -3.7253014194E-05 + -4.8271962694E-04 4.1729122569E-04 -2.0801547553E-04 + 4.2543637936E-05 -5.5939881412E-04 -4.3174260328E-05 -2.2202491647E-04 4.3401433704E-04 -2.1792479822E-05 - -9.8076308958E-05 2.7543744285E-05 -2.9987686752E-04 + -9.8076308957E-05 2.7543744285E-05 -2.9987686752E-04 1.2583702985E-04 1.2296402348E-04 1.4415938550E-04 - -1.3870858422E-04 1.7237710758E-05 -5.3452573336E-05 + -1.3870858422E-04 1.7237710759E-05 -5.3452573336E-05 1.9810478882E-04 -2.9771175957E-04 -4.9649698609E-04 - -1.2662525890E-04 -8.6217515113E-05 -1.9556379257E-04 + -1.2662525890E-04 -8.6217515112E-05 -1.9556379257E-04 -5.5733232006E-05 -1.3663461600E-04 1.6505978759E-04 -2.6170223048E-04 5.9545188088E-05 -1.0412276801E-04 1.6782749324E-04 2.3475869084E-04 1.5021449326E-04 - -5.0807302615E-04 -5.6002044279E-05 2.1775698745E-05 + -5.0807302614E-04 -5.6002044279E-05 2.1775698744E-05 1.9501697414E-04 -2.1136202863E-04 -3.3101665017E-04 2.5853440433E-05 -2.1925674986E-04 3.2481660566E-04 - 2.8355189836E-04 -1.2843928625E-04 7.5209007696E-05 - -1.8261365996E-04 1.6079832999E-04 2.0563907694E-04 - -6.3242190674E-05 -1.6180196373E-05 1.0493881216E-04 + 2.8355189836E-04 -1.2843928625E-04 7.5209007695E-05 + -1.8261365996E-04 1.6079832999E-04 2.0563907693E-04 + -6.3242190674E-05 -1.6180196372E-05 1.0493881216E-04 -8.2357587978E-05 -3.8464761819E-04 -5.0762587236E-04 1.4454853828E-04 2.9995749774E-04 3.7825987586E-04 2.3006885167E-04 -1.8152472720E-06 1.1499941765E-04 - 1.5862394779E-04 2.4841111184E-04 5.2516740497E-05 + 1.5862394779E-04 2.4841111184E-04 5.2516740496E-05 -1.1966925483E-04 1.2396670967E-05 7.3874055078E-05 :F: - -1.2145873318E-02 -8.9103325617E-03 -1.3176922332E-02 - -1.2141591160E-02 -8.5159326642E-03 -1.3004174142E-02 - -1.3410567012E-02 -9.0362118737E-03 -1.2660104574E-02 - -1.1554820682E-02 -8.0079465674E-03 -1.1279054332E-02 - -1.3303050293E-02 -8.9382619986E-03 -1.2616539433E-02 - -1.1963890010E-02 -1.0323494519E-02 -1.3401427266E-02 - -7.7117898641E-03 -7.0891805645E-03 -1.2547129490E-02 - -1.2104198070E-02 -1.0169461068E-02 -1.5398941705E-02 - -1.3414629100E-02 -9.5296599693E-03 -1.3295690156E-02 - -3.3889164329E-03 -1.2670416260E-02 -3.5474569084E-03 - -5.5839481311E-03 -1.3170251767E-02 -4.5622067595E-03 - -5.5001998546E-03 -1.2543492986E-02 -6.0150171532E-03 - -7.2450275077E-03 -1.3480946545E-02 -7.2846636326E-03 - -8.6357914111E-03 -1.6104202742E-02 -7.2784458346E-03 - -3.5091852461E-03 -1.2158273081E-02 -3.6244804679E-03 - -3.8914468290E-03 -1.2410182339E-02 -5.4370434877E-03 - -3.2045087537E-03 -1.4432045449E-02 -6.9574980204E-03 - -4.1769060836E-03 -1.3816081418E-02 -4.9518997237E-03 - 5.6023150937E-03 1.3705840763E-02 5.8858319718E-03 - 6.4942242672E-03 1.4503169119E-02 6.2845563331E-03 - 6.0143048998E-03 1.4124901520E-02 8.1228316804E-03 - 5.9772221245E-03 1.3980188059E-02 7.3669689054E-03 - 5.5763903164E-03 1.4707015699E-02 7.6853649244E-03 - 5.5415653133E-03 1.4501593464E-02 6.6234431529E-03 - 3.9009764162E-03 1.1550469329E-02 5.2042488798E-03 - 7.4028551460E-03 1.5014178143E-02 6.4585257445E-03 - 4.7415165300E-03 1.2952168179E-02 7.0967095398E-03 - 1.0633560177E-02 7.7934651511E-03 9.9014932545E-03 - 1.0691784677E-02 7.6656216106E-03 1.1746275016E-02 - 1.1820046100E-02 8.2714020895E-03 1.2256450933E-02 - 1.2403383991E-02 1.0764967851E-02 1.1817354135E-02 - 1.2921296926E-02 1.1937552284E-02 1.6240315488E-02 - 9.6428014531E-03 7.4213556588E-03 1.0258192165E-02 - 1.0309790371E-02 7.5455123013E-03 1.0433778527E-02 - 1.1784658053E-02 7.5548036173E-03 1.1538018685E-02 - 1.1427647904E-02 7.3121695345E-03 1.2118336082E-02 + -1.2145873317E-02 -8.9103325614E-03 -1.3176922333E-02 + -1.2141591161E-02 -8.5159326664E-03 -1.3004174139E-02 + -1.3410567015E-02 -9.0362118706E-03 -1.2660104574E-02 + -1.1554820682E-02 -8.0079465693E-03 -1.1279054333E-02 + -1.3303050293E-02 -8.9382619969E-03 -1.2616539433E-02 + -1.1963890010E-02 -1.0323494520E-02 -1.3401427266E-02 + -7.7117898632E-03 -7.0891805606E-03 -1.2547129492E-02 + -1.2104198071E-02 -1.0169461070E-02 -1.5398941705E-02 + -1.3414629101E-02 -9.5296599714E-03 -1.3295690158E-02 + -3.3889164319E-03 -1.2670416261E-02 -3.5474569092E-03 + -5.5839481321E-03 -1.3170251769E-02 -4.5622067594E-03 + -5.5001998550E-03 -1.2543492982E-02 -6.0150171524E-03 + -7.2450275078E-03 -1.3480946546E-02 -7.2846636320E-03 + -8.6357914111E-03 -1.6104202740E-02 -7.2784458348E-03 + -3.5091852461E-03 -1.2158273084E-02 -3.6244804694E-03 + -3.8914468276E-03 -1.2410182335E-02 -5.4370434870E-03 + -3.2045087550E-03 -1.4432045450E-02 -6.9574980189E-03 + -4.1769060832E-03 -1.3816081421E-02 -4.9518997231E-03 + 5.6023150931E-03 1.3705840762E-02 5.8858319712E-03 + 6.4942242671E-03 1.4503169118E-02 6.2845563335E-03 + 6.0143049003E-03 1.4124901523E-02 8.1228316803E-03 + 5.9772221240E-03 1.3980188059E-02 7.3669689050E-03 + 5.5763903165E-03 1.4707015701E-02 7.6853649255E-03 + 5.5415653148E-03 1.4501593462E-02 6.6234431510E-03 + 3.9009764158E-03 1.1550469332E-02 5.2042488795E-03 + 7.4028551441E-03 1.5014178138E-02 6.4585257471E-03 + 4.7415165319E-03 1.2952168181E-02 7.0967095398E-03 + 1.0633560178E-02 7.7934651496E-03 9.9014932548E-03 + 1.0691784676E-02 7.6656216098E-03 1.1746275017E-02 + 1.1820046100E-02 8.2714020920E-03 1.2256450933E-02 + 1.2403383992E-02 1.0764967850E-02 1.1817354135E-02 + 1.2921296926E-02 1.1937552286E-02 1.6240315488E-02 + 9.6428014540E-03 7.4213556575E-03 1.0258192165E-02 + 1.0309790371E-02 7.5455123037E-03 1.0433778527E-02 + 1.1784658051E-02 7.5548036147E-03 1.1538018686E-02 + 1.1427647905E-02 7.3121695350E-03 1.2118336081E-02 :LATVEC_SCALE: 3.0961102730E+01 3.0961102730E+01 2.0640735153E+01 :STRIO: - -6.8131725106E-01 4.6697571077E-02 -9.4140580682E-02 + -6.8131725106E-01 4.6697571077E-02 -9.4140580681E-02 4.6697571077E-02 -6.7532043667E-01 -1.3118283415E-01 - -9.4140580682E-02 -1.3118283415E-01 -6.1670860205E-01 + -9.4140580681E-02 -1.3118283415E-01 -6.1670860205E-01 :STRESS: - -1.5693526044E+01 -5.1646928799E+00 -3.9517547433E+00 - -5.1646928799E+00 -8.7044606785E+00 -4.6890373590E+00 + -1.5693526045E+01 -5.1646928799E+00 -3.9517547433E+00 + -5.1646928799E+00 -8.7044606786E+00 -4.6890373590E+00 -3.9517547433E+00 -4.6890373590E+00 -1.5383314063E+01 -:PRESIO: 6.5778209660E-01 -:PRES: 1.3260433595E+01 +:PRESIO: 6.5778209659E-01 +:PRES: 1.3260433596E+01 :PRESIG: 6.7608630189E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9865465680E+02 1.2172455095E+00 +:TENST: -3.2422558224E+00 8.8005203368E-07 +:KENST: 4.6120537094E-03 5.6215646010E-06 +:FENST: -3.2468678761E+00 4.7993769529E-06 +:UENST: -3.2459660322E+00 4.2415730654E-06 +:TSENST: -9.0184391658E-04 5.6550432097E-07 +:AVGV: + 4.6174707143E-04 + 3.3451006358E-04 +:MAXV: + 6.9821110118E-04 + 6.4219980440E-04 :MIND: Si - Si: 7.2005259087E+00 Al - Al: 7.2082425753E+00 Si - Al: 4.2387345271E+00 :MDSTEP: 4 -:MDTM: 6.46 +:MDTM: 6.55 +:TWIST: 0 :TEL: 1000 -:TIO: 994.944318358763 +:TIO: 994.944318351781 :TEN: -3.2422581903E+00 -:KEN: 4.5949183764E-03 -:KENIG: 4.7262017586E-03 +:KEN: 4.5949183763E-03 +:KENIG: 4.7262017585E-03 :FEN: -3.2468531086E+00 :UEN: -3.2459523863E+00 :TSEN: -9.0072231195E-04 -:NPT_NP_HAMIL: 4.0274804238E-06 +:NPT_NP_HAMIL: 4.0274803752E-06 :R: 1.0795248655E-01 1.3321406778E-01 1.3863503018E-01 5.2693199870E+00 5.2640354370E+00 1.4132086677E-01 @@ -490,106 +534,120 @@ Si - Al: 4.2387345271E+00 1.2856668037E+01 1.8078250721E+01 1.8017446549E+01 1.8004260401E+01 2.3227940870E+01 1.8018507385E+01 :V: - -1.2294318166E-05 4.9847933741E-04 2.9412577496E-04 - 1.8301875071E-05 -8.7149643460E-05 3.4836411700E-04 + -1.2294318165E-05 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7.8024865698E-05 :F: - -1.2230853944E-02 -9.2243953358E-03 -1.3557725717E-02 - -1.2220012292E-02 -8.6302032138E-03 -1.3306579942E-02 - -1.4055936611E-02 -9.3503700148E-03 -1.2827172345E-02 - -1.1265466605E-02 -7.9028374153E-03 -1.0743507362E-02 - -1.3887476085E-02 -9.2783372344E-03 -1.2745040744E-02 - -1.1841552246E-02 -1.1304535021E-02 -1.3945630496E-02 - -5.9400726939E-03 -6.0552496921E-03 -1.2222844458E-02 - -1.2553151970E-02 -1.0713120669E-02 -1.6443774938E-02 - -1.4441262182E-02 -9.6797541507E-03 -1.3315264354E-02 - -2.4529740029E-03 -1.2337267750E-02 -2.5173189091E-03 - -5.7362624428E-03 -1.3042839646E-02 -4.0292157504E-03 - -5.5522817649E-03 -1.2054704431E-02 -6.2559428606E-03 - -8.1496755874E-03 -1.3554342457E-02 -8.1262014930E-03 - -1.0308209746E-02 -1.7527163422E-02 -8.1974112844E-03 - -2.5308251083E-03 -1.1556929289E-02 -2.7081646596E-03 - -3.5989200701E-03 -1.1495307421E-02 -4.8955525344E-03 - -2.5818577929E-03 -1.4518547138E-02 -7.1343974121E-03 - -3.9496868823E-03 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3.0962203447E+01 3.0962203447E+01 2.0641468965E+01 :STRIO: - -6.8090003746E-01 4.8142180018E-02 -9.4012503428E-02 - 4.8142180018E-02 -6.7384290235E-01 -1.3051639601E-01 - -9.4012503428E-02 -1.3051639601E-01 -6.1665789484E-01 + -6.8090003745E-01 4.8142180016E-02 -9.4012503426E-02 + 4.8142180016E-02 -6.7384290234E-01 -1.3051639601E-01 + -9.4012503426E-02 -1.3051639601E-01 -6.1665789483E-01 :STRESS: -1.5686455686E+01 -5.1556720987E+00 -3.9751075252E+00 - -5.1556720987E+00 -8.6956196285E+00 -4.6902445173E+00 - -3.9751075252E+00 -4.6902445173E+00 -1.5383331575E+01 -:PRESIO: 6.5713361155E-01 -:PRES: 1.3255135630E+01 -:PRESIG: 6.7458523496E-01 + -5.1556720987E+00 -8.6956196282E+00 -4.6902445173E+00 + -3.9751075252E+00 -4.6902445173E+00 -1.5383331574E+01 +:PRESIO: 6.5713361154E-01 +:PRES: 1.3255135629E+01 +:PRESIG: 6.7458523495E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9772707219E+02 1.9215890834E+00 +:TENST: -3.2422564144E+00 1.2769869140E-06 +:KENST: 4.6077698762E-03 8.8744111887E-06 +:FENST: -3.2468641843E+00 7.6264835929E-06 +:UENST: -3.2459626207E+00 6.9574222147E-06 +:TSENST: -9.0156351542E-04 6.8972514590E-07 +:AVGV: + 4.6124618706E-04 + 3.3503269358E-04 +:MAXV: + 7.0112577473E-04 + 6.3555459947E-04 :MIND: Si - Si: 7.1888418027E+00 Al - Al: 7.2004059542E+00 Si - Al: 4.2224552185E+00 :MDSTEP: 5 -:MDTM: 7.02 +:MDTM: 7.33 +:TWIST: 0 :TEL: 1000 -:TIO: 993.206108982003 +:TIO: 993.20610897038 :TEN: -3.2422557896E+00 :KEN: 4.5868908616E-03 :KENIG: 4.7179448862E-03 :FEN: -3.2468426804E+00 :UEN: -3.2459422541E+00 -:TSEN: -9.0042633269E-04 -:NPT_NP_HAMIL: 6.0459889087E-06 +:TSEN: -9.0042633270E-04 +:NPT_NP_HAMIL: 6.0459889856E-06 :R: 1.0768870538E-01 1.4142176182E-01 1.4343740007E-01 5.2698065446E+00 5.2627955275E+00 1.4702244685E-01 @@ -630,104 +688,118 @@ Si - Al: 4.2224552185E+00 :V: -1.6274790968E-05 4.9641204697E-04 2.9028003725E-04 1.4381236602E-05 -9.0102769588E-05 3.4469949876E-04 - 4.3424637906E-04 -2.9686267158E-04 -2.2818497535E-04 - 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5.4481752147E-03 1.4197843127E-02 5.7040155134E-03 + 7.1517923334E-03 1.5647312461E-02 6.5947320044E-03 + 6.3116412425E-03 1.4947319759E-02 1.0097598878E-02 + 6.9135092306E-03 1.3911334243E-02 7.7639676899E-03 + 6.0310565900E-03 1.5204671804E-02 8.4876276965E-03 + 6.0673515991E-03 1.4912579800E-02 6.2524945210E-03 + 2.1071454130E-03 9.8663799548E-03 4.3987896649E-03 + 8.9555979797E-03 1.6691174431E-02 6.9698696624E-03 + 3.6339823422E-03 1.2549456492E-02 8.1557557090E-03 + 9.6871378772E-03 7.2308517296E-03 7.8664704541E-03 + 9.6604615313E-03 6.7980095118E-03 1.1637103994E-02 + 1.2029040244E-02 8.1110665181E-03 1.2538574688E-02 + 1.3916231954E-02 1.2253135652E-02 1.0793928896E-02 + 1.5119700344E-02 1.4629068025E-02 1.9831098632E-02 + 8.4788813326E-03 5.6866041969E-03 7.7264196793E-03 + 9.0620079435E-03 6.7209678097E-03 8.9405264404E-03 + 1.1851834178E-02 6.5987346427E-03 1.1176803947E-02 + 1.1186384025E-02 6.1803714169E-03 1.2210625764E-02 :LATVEC_SCALE: 3.0963666322E+01 3.0963666322E+01 2.0642444215E+01 :STRIO: - -6.8078105702E-01 4.9857011838E-02 -9.3832333937E-02 - 4.9857011838E-02 -6.7325835832E-01 -1.2992099844E-01 - -9.3832333937E-02 -1.2992099844E-01 -6.1702236723E-01 + -6.8078105701E-01 4.9857011836E-02 -9.3832333936E-02 + 4.9857011836E-02 -6.7325835831E-01 -1.2992099844E-01 + -9.3832333936E-02 -1.2992099844E-01 -6.1702236723E-01 :STRESS: - -1.5675330760E+01 -5.1423108772E+00 -3.9927953464E+00 - -5.1423108772E+00 -8.6867576941E+00 -4.6879110369E+00 + -1.5675330759E+01 -5.1423108772E+00 -3.9927953464E+00 + -5.1423108772E+00 -8.6867576940E+00 -4.6879110369E+00 -3.9927953464E+00 -4.6879110369E+00 -1.5380382082E+01 -:PRESIO: 6.5702059419E-01 -:PRES: 1.3247490179E+01 -:PRESIG: 6.7331126578E-01 +:PRESIO: 6.5702059418E-01 +:PRES: 1.3247490178E+01 +:PRESIG: 6.7331126577E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9682287954E+02 2.4948468945E+00 +:TENST: -3.2422562894E+00 1.1695275825E-06 +:KENST: 4.6035940732E-03 1.1521868742E-05 +:FENST: -3.2468598835E+00 1.0977858491E-05 +:UENST: -3.2459585474E+00 1.0251479080E-05 +:TSENST: -9.0133607888E-04 7.6647645043E-07 +:AVGV: + 4.6092395876E-04 + 3.3572314391E-04 +:MAXV: + 7.0406446587E-04 + 6.2867212360E-04 :MIND: Si - Si: 7.1773163798E+00 Al - Al: 7.1927235602E+00 Si - Al: 4.2064594962E+00 :MDSTEP: 6 -:MDTM: 6.92 +:MDTM: 7.54 +:TWIST: 0 :TEL: 1000 -:TIO: 992.323501295387 +:TIO: 992.323501286347 :TEN: -3.2422476547E+00 -:KEN: 4.5828147438E-03 -:KENIG: 4.7137523079E-03 +:KEN: 4.5828147437E-03 +:KENIG: 4.7137523078E-03 :FEN: -3.2468304694E+00 :UEN: -3.2459301815E+00 -:TSEN: -9.0028791102E-04 -:NPT_NP_HAMIL: 8.0633272415E-06 +:TSEN: -9.0028791103E-04 +:NPT_NP_HAMIL: 8.0633272939E-06 :R: 1.0735970378E-01 1.4959945919E-01 1.4817832755E-01 5.2702886717E+00 5.2615659932E+00 1.5266645368E-01 @@ -735,7 +807,7 @@ Si - Al: 4.2064594962E+00 8.8817906547E-02 5.2581581247E+00 5.2530897488E+00 5.2844391473E+00 1.0449557175E+01 5.2768257635E+00 1.0420120658E+01 1.5609391670E+01 5.2752995081E+00 - 6.2376942887E-02 1.0403214705E+01 1.0465233806E+01 + 6.2376942888E-02 1.0403214705E+01 1.0465233806E+01 5.2705470500E+00 1.5604975602E+01 1.0472380305E+01 1.0456039463E+01 2.0732240287E+01 1.0458368197E+01 5.1919555347E+00 1.0826790284E-01 5.1975317208E+00 @@ -766,106 +838,120 @@ Si - Al: 4.2064594962E+00 1.2863622566E+01 1.8088608197E+01 1.8021416403E+01 1.8002514774E+01 2.3231005671E+01 1.8023207134E+01 :V: - -2.0306311233E-05 4.9470804628E-04 2.8658273578E-04 - 1.0444476766E-05 -9.3182494410E-05 3.4125714184E-04 + -2.0306311232E-05 4.9470804628E-04 2.8658273578E-04 + 1.0444476766E-05 -9.3182494411E-05 3.4125714184E-04 4.3070039269E-04 -3.0081870134E-04 -2.3302505582E-04 - -2.4489798486E-04 -7.7689330541E-05 -3.2915171508E-04 + -2.4489798486E-04 -7.7689330542E-05 -3.2915171508E-04 1.8124298494E-04 2.9797564782E-04 -4.2139735420E-05 -1.3646429593E-04 2.7101266066E-04 -6.1449424000E-05 -5.6261787329E-04 -3.9448262565E-04 1.6676372054E-04 1.3362675507E-05 1.0491261776E-04 2.5084931833E-04 - 2.9814476867E-04 -3.1567880295E-04 8.2681864638E-05 - -3.1410458202E-04 -9.3516408002E-06 -4.3447625323E-04 - 7.9339111254E-06 2.2281376623E-05 -2.1988503973E-04 - 6.2283428967E-05 -3.2114636485E-04 2.9508075743E-04 - 3.7426311919E-04 -2.4302208345E-05 2.5520422557E-04 + 2.9814476867E-04 -3.1567880295E-04 8.2681864637E-05 + -3.1410458202E-04 -9.3516408010E-06 -4.3447625323E-04 + 7.9339111250E-06 2.2281376623E-05 -2.1988503973E-04 + 6.2283428966E-05 -3.2114636485E-04 2.9508075744E-04 + 3.7426311919E-04 -2.4302208345E-05 2.5520422558E-04 5.3671803659E-04 2.4715965291E-04 -4.5452878296E-05 -4.8789888805E-04 4.0838289890E-04 -2.1182155306E-04 3.9274910093E-05 -5.7372896561E-04 -4.8181982534E-05 -2.2578953547E-04 4.2233160683E-04 -2.8850264027E-05 - -1.0247141720E-04 1.4521570588E-05 -3.0563027411E-04 + -1.0247141720E-04 1.4521570587E-05 -3.0563027411E-04 1.3214452609E-04 1.3778965123E-04 1.5084157226E-04 -1.3257518087E-04 3.2607860353E-05 -4.7228284316E-05 2.0546040089E-04 -2.8465743100E-04 -4.9005506058E-04 -1.2080494420E-04 -7.2573509943E-05 -1.8899730318E-04 -5.0166312340E-05 -1.2224932911E-04 1.7418038241E-04 - -2.5729191923E-04 7.4780927589E-05 -9.8182574761E-05 + -2.5729191923E-04 7.4780927587E-05 -9.8182574761E-05 1.7181205836E-04 2.4692626806E-04 1.5591939084E-04 - -5.0264287219E-04 -4.0256953699E-05 2.8698920377E-05 + -5.0264287219E-04 -4.0256953701E-05 2.8698920378E-05 2.0035988710E-04 -1.9962757503E-04 -3.2515265420E-04 - 3.6294232431E-05 -2.1287947943E-04 3.3564453995E-04 + 3.6294232432E-05 -2.1287947944E-04 3.3564453995E-04 2.9545737962E-04 -1.2183372879E-04 8.7476937078E-05 -1.7155783807E-04 1.7000118159E-04 2.1935708160E-04 - -5.0264210612E-05 -4.6103071387E-06 1.1698367512E-04 - -6.8625852558E-05 -3.7335673167E-04 -4.9221129238E-04 + -5.0264210611E-05 -4.6103071391E-06 1.1698367512E-04 + -6.8625852558E-05 -3.7335673166E-04 -4.9221129238E-04 1.5453962524E-04 3.0828093328E-04 3.8949733562E-04 - 2.4117390681E-04 5.3999381454E-06 1.2545930516E-04 + 2.4117390681E-04 5.3999381465E-06 1.2545930516E-04 1.7148988787E-04 2.5697744265E-04 6.4320289167E-05 - -1.0888497521E-04 1.9301417309E-05 8.6615755820E-05 + -1.0888497521E-04 1.9301417309E-05 8.6615755819E-05 :F: - -1.2371402440E-02 -9.8425582331E-03 -1.4246612418E-02 - -1.2315120669E-02 -8.8221123159E-03 -1.3871558253E-02 - -1.5302636607E-02 -9.9571815787E-03 -1.3113403389E-02 - -1.0641142628E-02 -7.6840740998E-03 -9.6247375879E-03 - -1.5002397326E-02 -9.9267135942E-03 -1.2974622344E-02 + -1.2371402440E-02 -9.8425582321E-03 -1.4246612418E-02 + -1.2315120670E-02 -8.8221123159E-03 -1.3871558253E-02 + -1.5302636607E-02 -9.9571815786E-03 -1.3113403389E-02 + -1.0641142627E-02 -7.6840740998E-03 -9.6247375881E-03 + -1.5002397327E-02 -9.9267135948E-03 -1.2974622344E-02 -1.1576984277E-02 -1.3208600564E-02 -1.4944266613E-02 - -2.3830419629E-03 -3.9675443717E-03 -1.1685864619E-02 + -2.3830419628E-03 -3.9675443719E-03 -1.1685864619E-02 -1.3430443797E-02 -1.1793031083E-02 -1.8503108780E-02 - -1.6446307552E-02 -9.9396523317E-03 -1.3282622640E-02 - -5.6301337039E-04 -1.1716511905E-02 -4.3336864077E-04 - -6.0139634208E-03 -1.2749465059E-02 -2.9589156928E-03 - -5.6134327895E-03 -1.1041231393E-02 -6.7214867236E-03 - -9.9171910890E-03 -1.3698665646E-02 -9.7704154827E-03 - -1.3728313395E-02 -2.0420270132E-02 -1.0155811213E-02 - -5.9720791901E-04 -1.0406634130E-02 -8.8088038748E-04 - -3.0615229237E-03 -9.6465885188E-03 -3.8144300849E-03 - -1.3688963737E-03 -1.4621767389E-02 -7.4170167920E-03 - -3.4949450025E-03 -1.2961789680E-02 -2.6108884075E-03 - 5.3449817973E-03 1.4433458130E-02 5.6002869247E-03 - 7.4677930623E-03 1.6199191373E-02 6.7372409757E-03 - 6.4673018622E-03 1.5337200876E-02 1.1045517355E-02 - 7.3535025748E-03 1.3867051672E-02 7.9471728299E-03 - 6.2482701593E-03 1.5430365256E-02 8.8750650496E-03 - 6.3187663006E-03 1.5095484805E-02 6.0365563056E-03 - 1.2360517387E-03 9.0312161095E-03 4.0319663798E-03 + -1.6446307552E-02 -9.9396523319E-03 -1.3282622640E-02 + -5.6301337065E-04 -1.1716511904E-02 -4.3336864089E-04 + -6.0139634208E-03 -1.2749465059E-02 -2.9589156924E-03 + -5.6134327894E-03 -1.1041231393E-02 -6.7214867235E-03 + -9.9171910885E-03 -1.3698665646E-02 -9.7704154831E-03 + -1.3728313395E-02 -2.0420270133E-02 -1.0155811213E-02 + -5.9720791908E-04 -1.0406634129E-02 -8.8088038774E-04 + -3.0615229233E-03 -9.6465885190E-03 -3.8144300850E-03 + -1.3688963739E-03 -1.4621767388E-02 -7.4170167921E-03 + -3.4949450025E-03 -1.2961789680E-02 -2.6108884073E-03 + 5.3449817973E-03 1.4433458130E-02 5.6002869248E-03 + 7.4677930621E-03 1.6199191373E-02 6.7372409758E-03 + 6.4673018623E-03 1.5337200877E-02 1.1045517355E-02 + 7.3535025748E-03 1.3867051671E-02 7.9471728296E-03 + 6.2482701594E-03 1.5430365256E-02 8.8750650496E-03 + 6.3187663007E-03 1.5095484805E-02 6.0365563057E-03 + 1.2360517389E-03 9.0312161098E-03 4.0319663800E-03 9.7249806241E-03 1.7515718558E-02 7.2299187980E-03 - 3.0441960137E-03 1.2300775166E-02 8.6912496745E-03 - 9.1946912281E-03 6.9579579063E-03 6.8351837813E-03 - 9.1228747753E-03 6.3557619411E-03 1.1573304703E-02 - 1.2113603579E-02 8.0211058139E-03 1.2650280866E-02 + 3.0441960135E-03 1.2300775166E-02 8.6912496743E-03 + 9.1946912280E-03 6.9579579065E-03 6.8351837815E-03 + 9.1228747754E-03 6.3557619406E-03 1.1573304703E-02 + 1.2113603579E-02 8.0211058140E-03 1.2650280866E-02 1.4646995853E-02 1.2973907144E-02 1.0266750994E-02 1.6282063096E-02 1.5994544070E-02 2.1637360399E-02 - 7.9048052030E-03 4.8437146708E-03 6.4543653083E-03 - 8.4446151716E-03 6.3204273315E-03 8.2001300506E-03 - 1.1866471704E-02 6.1147702745E-03 1.0971665405E-02 - 1.1045998801E-02 5.6117409265E-03 1.2225994270E-02 + 7.9048052031E-03 4.8437146709E-03 6.4543653082E-03 + 8.4446151714E-03 6.3204273315E-03 8.2001300505E-03 + 1.1866471704E-02 6.1147702747E-03 1.0971665405E-02 + 1.1045998801E-02 5.6117409263E-03 1.2225994271E-02 :LATVEC_SCALE: 3.0965485734E+01 3.0965485734E+01 2.0643657156E+01 :STRIO: - -6.8108482569E-01 5.1853417905E-02 -9.3619835141E-02 - 5.1853417905E-02 -6.7369049847E-01 -1.2942702231E-01 + -6.8108482569E-01 5.1853417904E-02 -9.3619835141E-02 + 5.1853417904E-02 -6.7369049846E-01 -1.2942702231E-01 -9.3619835141E-02 -1.2942702231E-01 -6.1791621831E-01 :STRESS: - -1.5660213674E+01 -5.1245858015E+00 -4.0047888297E+00 - -5.1245858015E+00 -8.6778814060E+00 -4.6819975694E+00 - -4.0047888297E+00 -4.6819975694E+00 -1.5374528671E+01 + -1.5660213674E+01 -5.1245858015E+00 -4.0047888296E+00 + -5.1245858015E+00 -8.6778814059E+00 -4.6819975694E+00 + -4.0047888296E+00 -4.6819975694E+00 -1.5374528671E+01 :PRESIO: 6.5756384749E-01 :PRES: 1.3237541250E+01 -:PRESIG: 6.7259435999E-01 +:PRESIG: 6.7259435998E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9607298317E+02 2.8281808752E+00 +:TENST: -3.2422548503E+00 3.3906609186E-06 +:KENST: 4.6001308517E-03 1.3061294019E-05 +:FENST: -3.2468549811E+00 1.4852384367E-05 +:UENST: -3.2459538198E+00 1.4118439362E-05 +:TSENST: -9.0116138423E-04 8.0135065975E-07 +:AVGV: + 4.6082220772E-04 + 3.3661603116E-04 +:MAXV: + 7.0708242219E-04 + 6.2159207931E-04 :MIND: Si - Si: 7.1659467450E+00 Al - Al: 7.1851958777E+00 Si - Al: 4.1907584366E+00 :MDSTEP: 7 -:MDTM: 6.95 +:MDTM: 7.38 +:TWIST: 0 :TEL: 1000 -:TIO: 992.481719877982 +:TIO: 992.4817198768 :TEN: -3.2422329735E+00 :KEN: 4.5835454394E-03 :KENIG: 4.7145038805E-03 :FEN: -3.2468165190E+00 :UEN: -3.2459162149E+00 :TSEN: -9.0030407262E-04 -:NPT_NP_HAMIL: 1.0053392237E-05 +:NPT_NP_HAMIL: 1.0053392253E-05 :R: 1.0696461538E-01 1.5775290427E-01 1.5286017541E-01 5.2707648614E+00 5.2603435153E+00 1.5825639249E-01 @@ -904,106 +990,120 @@ Si - Al: 4.1907584366E+00 1.2867430460E+01 1.8094166179E+01 1.8023805056E+01 1.8002033093E+01 2.3232983468E+01 1.8025972260E+01 :V: - -2.4390639775E-05 4.9331612854E-04 2.8300637940E-04 - 6.4902050996E-06 -9.6381215793E-05 3.3800116798E-04 + -2.4390639774E-05 4.9331612854E-04 2.8300637940E-04 + 6.4902050994E-06 -9.6381215794E-05 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7.1010376720E-04 + 6.1423849472E-04 :MIND: Si - Si: 7.1547296941E+00 Al - Al: 7.1778233879E+00 Si - Al: 4.1753638754E+00 :MDSTEP: 8 -:MDTM: 6.84 +:MDTM: 7.30 +:TWIST: 0 :TEL: 1000 -:TIO: 993.497806737754 +:TIO: 993.497806745369 :TEN: -3.2422126240E+00 :KEN: 4.5882379997E-03 :KENIG: 4.7193305140E-03 :FEN: -3.2468008620E+00 :UEN: -3.2459003918E+00 :TSEN: -9.0047020890E-04 -:NPT_NP_HAMIL: 1.1982813081E-05 +:NPT_NP_HAMIL: 1.1982813228E-05 :R: 1.0650258760E-01 1.6588635150E-01 1.5748449366E-01 5.2712333562E+00 5.2591248044E+00 1.6379474663E-01 @@ -1042,106 +1142,120 @@ Si - Al: 4.1753638754E+00 1.2871457407E+01 1.8099971373E+01 1.8026456030E+01 1.8001802813E+01 2.3235245873E+01 1.8029009429E+01 :V: - -2.8523753863E-05 4.9210926765E-04 2.7948148044E-04 - 2.5180171639E-06 -9.9674808793E-05 3.3484519938E-04 - 4.2395304291E-04 -3.0975334592E-04 -2.4342104208E-04 - -2.5363428831E-04 -8.3258621289E-05 -3.3781068608E-04 - 1.7274885810E-04 2.9377158731E-04 -5.0935883460E-05 - -1.4501622647E-04 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6.6590045327E-03 1.5834677164E-02 9.6158142820E-03 - 6.7961945587E-03 1.5412204492E-02 5.5396879958E-03 - -4.4986254838E-04 7.3786815532E-03 3.3753182778E-03 - 1.1243407610E-02 1.9128470307E-02 7.7508749045E-03 - 1.7914368618E-03 1.1702864053E-02 9.7721380123E-03 - 8.1769334751E-03 6.4357920114E-03 4.7498461777E-03 - 8.0055178129E-03 5.4565591618E-03 1.1429305880E-02 - 1.2244881005E-02 7.8238464413E-03 1.2817770244E-02 - 1.6053126210E-02 1.4363798004E-02 9.1743129953E-03 - 1.8708299001E-02 1.8755479995E-02 2.5259792567E-02 - 6.7765712767E-03 3.2119050010E-03 3.9034503757E-03 - 7.2288835665E-03 5.5484540227E-03 6.7392252968E-03 + -1.7225826225E-02 -2.3358011643E-02 -1.2248964473E-02 + 1.3005527186E-03 -9.3311122429E-03 9.3091792789E-04 + -2.5978093334E-03 -7.7758878604E-03 -2.7402267541E-03 + -1.9622694606E-04 -1.4639977651E-02 -7.6103393935E-03 + -3.0448803642E-03 -1.2335247305E-02 -9.9703270703E-04 + 5.0840785643E-03 1.4880273230E-02 5.3682126111E-03 + 8.0726569373E-03 1.7258589638E-02 6.9939445688E-03 + 6.7853885869E-03 1.6072852700E-02 1.2860214562E-02 + 8.1758280894E-03 1.3761363539E-02 8.2852217866E-03 + 6.6590045323E-03 1.5834677165E-02 9.6158142826E-03 + 6.7961945584E-03 1.5412204493E-02 5.5396879956E-03 + -4.4986254854E-04 7.3786815541E-03 3.3753182779E-03 + 1.1243407610E-02 1.9128470307E-02 7.7508749049E-03 + 1.7914368618E-03 1.1702864052E-02 9.7721380122E-03 + 8.1769334756E-03 6.4357920112E-03 4.7498461779E-03 + 8.0055178130E-03 5.4565591603E-03 1.1429305880E-02 + 1.2244881006E-02 7.8238464418E-03 1.2817770244E-02 + 1.6053126210E-02 1.4363798004E-02 9.1743129958E-03 + 1.8708299001E-02 1.8755479996E-02 2.5259792568E-02 + 6.7765712768E-03 3.2119050019E-03 3.9034503761E-03 + 7.2288835671E-03 5.5484540232E-03 6.7392252963E-03 1.1858702983E-02 5.1369427062E-03 1.0513705108E-02 - 1.0731240474E-02 4.4703851262E-03 1.2197015647E-02 + 1.0731240474E-02 4.4703851248E-03 1.2197015647E-02 :LATVEC_SCALE: 3.0970162576E+01 3.0970162576E+01 2.0646775051E+01 :STRIO: - -6.8223892374E-01 5.6637102489E-02 -9.3015682007E-02 - 5.6637102489E-02 -6.7690646734E-01 -1.2863985796E-01 - -9.3015682007E-02 -1.2863985796E-01 -6.2064527838E-01 + -6.8223892376E-01 5.6637102489E-02 -9.3015682009E-02 + 5.6637102489E-02 -6.7690646736E-01 -1.2863985796E-01 + -9.3015682009E-02 -1.2863985796E-01 -6.2064527839E-01 :STRESS: -1.5618228244E+01 -5.0759154845E+00 -4.0116632401E+00 - -5.0759154845E+00 -8.6601440275E+00 -4.6592751153E+00 + -5.0759154845E+00 -8.6601440276E+00 -4.6592751153E+00 -4.0116632401E+00 -4.6592751153E+00 -1.5354351611E+01 -:PRESIO: 6.5993022315E-01 +:PRESIO: 6.5993022317E-01 :PRES: 1.3210907961E+01 :PRESIG: 6.7308527886E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9530217820E+02 2.8010539456E+00 +:TENST: -3.2422468374E+00 1.5070607457E-05 +:KENST: 4.5965710686E-03 1.2936014620E-05 +:FENST: -3.2468434085E+00 2.4136054360E-05 +:UENST: -3.2459424407E+00 2.3528740064E-05 +:TSENST: -9.0096782337E-04 7.7184497721E-07 +:AVGV: + 4.6103443645E-04 + 3.3884536007E-04 +:MAXV: + 7.1294075280E-04 + 6.0644497773E-04 :MIND: Si - Si: 7.1436638384E+00 Al - Al: 7.1706080309E+00 Si - Al: 4.1602911416E+00 :MDSTEP: 9 -:MDTM: 6.94 +:MDTM: 7.11 +:TWIST: 0 :TEL: 1000 -:TIO: 994.883637834953 +:TIO: 994.883637854573 :TEN: -3.2421889033E+00 -:KEN: 4.5946381375E-03 -:KENIG: 4.7259135129E-03 +:KEN: 4.5946381376E-03 +:KENIG: 4.7259135130E-03 :FEN: -3.2467835415E+00 :UEN: -3.2458827613E+00 :TSEN: -9.0078014230E-04 -:NPT_NP_HAMIL: 1.3815870278E-05 +:NPT_NP_HAMIL: 1.3815870089E-05 :R: 1.0597288180E-01 1.7400168171E-01 1.6205154345E-01 5.2716923102E+00 5.2579069440E+00 1.6928239678E-01 @@ -1180,109 +1294,123 @@ Si - Al: 4.1602911416E+00 1.2875701027E+01 1.8106017589E+01 1.8029363228E+01 1.8001816924E+01 2.3237782810E+01 1.8032313942E+01 :V: - -3.2695858369E-05 4.9092860878E-04 2.7592273260E-04 - -1.4690712133E-06 -1.0302940486E-04 3.3168299958E-04 + -3.2695858368E-05 4.9092860879E-04 2.7592273260E-04 + -1.4690712132E-06 -1.0302940486E-04 3.3168299958E-04 4.2050725993E-04 -3.1455899334E-04 -2.4883866908E-04 - -2.5800403986E-04 -8.6051790581E-05 -3.4206728241E-04 + -2.5800403986E-04 -8.6051790582E-05 -3.4206728241E-04 1.6832030876E-04 2.9167425323E-04 -5.5434173096E-05 -1.4932640670E-04 2.6057110444E-04 -7.7248608526E-05 - -5.7018521347E-04 -4.0222475884E-04 1.5760205480E-04 - -8.3024000794E-09 9.4171036674E-05 2.3489672833E-04 + -5.7018521348E-04 -4.0222475884E-04 1.5760205480E-04 + -8.3023998121E-09 9.4171036675E-05 2.3489672833E-04 2.8482231305E-04 -3.2940707523E-04 7.0785734723E-05 -3.1762200651E-04 -2.0645666413E-05 -4.3926297702E-04 - 2.0337208387E-06 1.0261429505E-05 -2.2498068290E-04 - 5.7565358299E-05 -3.3540342309E-04 2.9195300400E-04 - 3.6837949183E-04 -3.8057419148E-05 2.4804611981E-04 + 2.0337208385E-06 1.0261429504E-05 -2.2498068291E-04 + 5.7565358300E-05 -3.3540342309E-04 2.9195300401E-04 + 3.6837949183E-04 -3.8057419149E-05 2.4804611982E-04 5.2825569712E-04 2.2883808681E-04 -5.6956889884E-05 -4.9360663328E-04 4.0380468159E-04 -2.1442545231E-04 3.6999256394E-05 -5.8936051389E-04 -5.1983409147E-05 - -2.2935438566E-04 4.1326752895E-04 -3.6554147033E-05 - -1.0693809982E-04 2.3380161572E-06 -3.1118707573E-04 + -2.2935438566E-04 4.1326752896E-04 -3.6554147033E-05 + -1.0693809982E-04 2.3380161562E-06 -3.1118707573E-04 1.3909134540E-04 1.5440919169E-04 1.5829284238E-04 -1.2631417291E-04 5.0031074337E-05 -4.0828463329E-05 2.1474844597E-04 -2.7220985354E-04 -4.8397099936E-04 - -1.1440216426E-04 -5.9419728211E-05 -1.8308371215E-04 + -1.1440216426E-04 -5.9419728212E-05 -1.8308371215E-04 -4.4222505570E-05 -1.0786093741E-04 1.8574662043E-04 - -2.5381117502E-04 9.1227896816E-05 -9.3507708731E-05 + -2.5381117502E-04 9.1227896815E-05 -9.3507708732E-05 1.7434156861E-04 2.5833614965E-04 1.6161694549E-04 - -4.9821187830E-04 -2.2117698383E-05 3.6673968847E-05 + -4.9821187831E-04 -2.2117698385E-05 3.6673968848E-05 2.0531008087E-04 -1.8988769884E-04 -3.1979590218E-04 - 4.5583151419E-05 -2.0870776485E-04 3.4570343491E-04 - 3.0783723236E-04 -1.1733455242E-04 1.0026271496E-04 - -1.6129400432E-04 1.8016999442E-04 2.3503420322E-04 - -3.5271140323E-05 9.2385659713E-06 1.2832648861E-04 + 4.5583151420E-05 -2.0870776485E-04 3.4570343492E-04 + 3.0783723237E-04 -1.1733455242E-04 1.0026271496E-04 + -1.6129400433E-04 1.8016999442E-04 2.3503420323E-04 + -3.5271140324E-05 9.2385659708E-06 1.2832648861E-04 -5.1688132436E-05 -3.6031711054E-04 -4.7446715150E-04 1.6392379917E-04 3.1620037665E-04 3.9959956896E-04 - 2.5213733354E-04 1.1503082411E-05 1.3461443056E-04 + 2.5213733354E-04 1.1503082413E-05 1.3461443056E-04 1.8568602951E-04 2.6588909916E-04 7.6049374078E-05 - -9.9156530919E-05 2.4670533476E-05 1.0011550040E-04 + -9.9156530920E-05 2.4670533475E-05 1.0011550040E-04 :F: -1.2490113919E-02 -1.0746843132E-02 -1.5092036240E-02 - -1.2293394770E-02 -9.0066433258E-03 -1.4611185928E-02 - -1.7053804577E-02 -1.0791815153E-02 -1.3409785934E-02 - -9.5965155967E-03 -7.3412185056E-03 -7.8334267823E-03 - -1.6526677735E-02 -1.0811862306E-02 -1.3231839762E-02 - -1.1113465918E-02 -1.5922562250E-02 -1.6212735902E-02 - 2.9704879150E-03 -7.9594681563E-04 -1.1184540119E-02 + -1.2293394770E-02 -9.0066433256E-03 -1.4611185929E-02 + -1.7053804576E-02 -1.0791815153E-02 -1.3409785935E-02 + -9.5965155975E-03 -7.3412185060E-03 -7.8334267819E-03 + -1.6526677735E-02 -1.0811862305E-02 -1.3231839763E-02 + -1.1113465917E-02 -1.5922562249E-02 -1.6212735902E-02 + 2.9704879143E-03 -7.9594681572E-04 -1.1184540119E-02 -1.4674097762E-02 -1.3370941832E-02 -2.1489929743E-02 - -1.9328291306E-02 -1.0212157660E-02 -1.3050797974E-02 - 2.2969284037E-03 -1.0917364072E-02 2.7265995850E-03 - -6.3735205944E-03 -1.2225582796E-02 -1.3492970534E-03 - -5.5989990921E-03 -9.4285849818E-03 -7.3855510823E-03 - -1.2446239160E-02 -1.3895746066E-02 -1.2121010346E-02 + -1.9328291305E-02 -1.0212157660E-02 -1.3050797974E-02 + 2.2969284037E-03 -1.0917364072E-02 2.7265995849E-03 + -6.3735205943E-03 -1.2225582796E-02 -1.3492970534E-03 + -5.5989990917E-03 -9.4285849817E-03 -7.3855510825E-03 + -1.2446239161E-02 -1.3895746067E-02 -1.2121010345E-02 -1.8993616862E-02 -2.4835530762E-02 -1.3336065172E-02 - 2.2341398216E-03 -8.8240510460E-03 1.8269537895E-03 - -2.3976944711E-03 -6.8336623802E-03 -2.2072767216E-03 - 3.7628319272E-04 -1.4620941558E-02 -7.6755307189E-03 - -2.8233248772E-03 -1.2007140727E-02 -1.7655232832E-04 - 4.9260061647E-03 1.5090077301E-02 5.2408866032E-03 - 8.3606003187E-03 1.7764243948E-02 7.1066391639E-03 + 2.2341398214E-03 -8.8240510451E-03 1.8269537896E-03 + -2.3976944717E-03 -6.8336623803E-03 -2.2072767209E-03 + 3.7628319288E-04 -1.4620941558E-02 -7.6755307191E-03 + -2.8233248768E-03 -1.2007140727E-02 -1.7655232842E-04 + 4.9260061644E-03 1.5090077301E-02 5.2408866032E-03 + 8.3606003192E-03 1.7764243948E-02 7.1066391635E-03 6.9454285599E-03 1.6417037114E-02 1.3725574864E-02 - 8.5576693715E-03 1.3700181681E-02 8.4407192172E-03 - 6.8505737664E-03 1.6012989864E-02 9.9662159763E-03 - 7.0217322120E-03 1.5544797757E-02 5.2577116289E-03 - -1.2622684932E-03 6.5633572541E-03 3.0878400818E-03 - 1.1989238684E-02 1.9913541728E-02 8.0077722001E-03 - 1.1276158756E-03 1.1351607648E-02 1.0316324253E-02 - 7.6537868376E-03 6.1893309383E-03 3.6977141987E-03 - 7.4274902262E-03 5.0002817230E-03 1.1349665878E-02 - 1.2292581118E-02 7.7169056743E-03 1.2874406352E-02 - 1.6726433837E-02 1.5030778041E-02 8.6067300134E-03 - 1.9961756392E-02 2.0146341858E-02 2.7070205090E-02 - 6.2241990769E-03 2.4254276444E-03 2.6273286651E-03 - 6.6326757006E-03 5.1788777300E-03 6.0220776130E-03 - 1.1837135553E-02 4.6442733698E-03 1.0261697185E-02 - 1.0559262106E-02 3.8985440935E-03 1.2154499451E-02 + 8.5576693707E-03 1.3700181681E-02 8.4407192175E-03 + 6.8505737671E-03 1.6012989864E-02 9.9662159761E-03 + 7.0217322118E-03 1.5544797756E-02 5.2577116293E-03 + -1.2622684936E-03 6.5633572532E-03 3.0878400822E-03 + 1.1989238685E-02 1.9913541729E-02 8.0077721998E-03 + 1.1276158757E-03 1.1351607648E-02 1.0316324252E-02 + 7.6537868378E-03 6.1893309381E-03 3.6977141985E-03 + 7.4274902265E-03 5.0002817231E-03 1.1349665878E-02 + 1.2292581118E-02 7.7169056743E-03 1.2874406351E-02 + 1.6726433838E-02 1.5030778041E-02 8.6067300138E-03 + 1.9961756392E-02 2.0146341859E-02 2.7070205090E-02 + 6.2241990760E-03 2.4254276444E-03 2.6273286654E-03 + 6.6326757004E-03 5.1788777293E-03 6.0220776131E-03 + 1.1837135553E-02 4.6442733709E-03 1.0261697184E-02 + 1.0559262107E-02 3.8985440927E-03 1.2154499451E-02 :LATVEC_SCALE: 3.0973001488E+01 3.0973001488E+01 2.0648667659E+01 :STRIO: - -6.8232223518E-01 5.9352932578E-02 -9.2532312075E-02 - 5.9352932578E-02 -6.7894009160E-01 -1.2822340046E-01 - -9.2532312075E-02 -1.2822340046E-01 -6.2178666567E-01 + -6.8232223519E-01 5.9352932578E-02 -9.2532312076E-02 + 5.9352932578E-02 -6.7894009161E-01 -1.2822340046E-01 + -9.2532312076E-02 -1.2822340046E-01 -6.2178666568E-01 :STRESS: - -1.5591526392E+01 -5.0449242724E+00 -4.0065278030E+00 - -5.0449242724E+00 -8.6513382755E+00 -4.6424118476E+00 - -4.0065278030E+00 -4.6424118476E+00 -1.5340192625E+01 -:PRESIO: 6.6101633082E-01 -:PRES: 1.3194352431E+01 -:PRESIG: 6.7383884478E-01 + -1.5591526391E+01 -5.0449242724E+00 -4.0065278030E+00 + -5.0449242724E+00 -8.6513382752E+00 -4.6424118476E+00 + -4.0065278030E+00 -4.6424118476E+00 -1.5340192624E+01 +:PRESIO: 6.6101633083E-01 +:PRES: 1.3194352430E+01 +:PRESIG: 6.7383884480E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9525567372E+02 2.6441326591E+00 +:TENST: -3.2422404003E+00 2.3095011642E-05 +:KENST: 4.5963562985E-03 1.2211310242E-05 +:FENST: -3.2468367566E+00 2.9526326598E-05 +:UENST: -3.2459358096E+00 2.9049239518E-05 +:TSENST: -9.0094696991E-04 7.3008886325E-07 +:AVGV: + 4.6108835746E-04 + 3.3999765424E-04 +:MAXV: + 7.1535609452E-04 + 5.9801267632E-04 :MIND: Si - Si: 7.1307413616E+00 Al - Al: 7.1635541935E+00 Si - Al: 4.1455607037E+00 :MDSTEP: 10 -:MDTM: 6.95 +:MDTM: 7.12 +:TWIST: 0 :TEL: 1000 -:TIO: 996.016917142785 +:TIO: 996.016917159793 :TEN: -3.2421647469E+00 -:KEN: 4.5998719238E-03 -:KENIG: 4.7312968359E-03 +:KEN: 4.5998719239E-03 +:KENIG: 4.7312968360E-03 :FEN: -3.2467646188E+00 :UEN: -3.2458633932E+00 :TSEN: -9.0122553797E-04 -:NPT_NP_HAMIL: 1.5509855513E-05 +:NPT_NP_HAMIL: 1.5509855607E-05 :R: 1.0537494384E-01 1.8209832795E-01 1.6656030079E-01 - 5.2721399525E+00 5.2566875603E+00 1.7471861101E-01 + 5.2721399525E+00 5.2566875603E+00 1.7471861102E-01 1.0498410037E+01 2.5877512649E+01 1.5577226935E+01 7.1962292665E-02 5.2543827435E+00 5.2324635360E+00 5.2975139972E+00 1.0472482267E+01 5.2751322222E+00 @@ -1318,91 +1446,104 @@ Si - Al: 4.1455607037E+00 1.2880157996E+01 1.8112297305E+01 1.8032520110E+01 1.8002068871E+01 2.3240584050E+01 1.8035880533E+01 :V: - -3.6894497617E-05 4.8963827113E-04 2.7226067759E-04 + -3.6894497617E-05 4.8963827114E-04 2.7226067759E-04 -5.4641766433E-06 -1.0641252245E-04 3.2842642663E-04 4.1685559254E-04 -3.1946768872E-04 -2.5430271852E-04 - -2.6227189813E-04 -8.8818610939E-05 -3.4613921553E-04 - 1.6371137594E-04 2.8947135266E-04 -5.9975193375E-05 + -2.6227189813E-04 -8.8818610941E-05 -3.4613921553E-04 + 1.6371137594E-04 2.8947135266E-04 -5.9975193376E-05 -1.5360020641E-04 2.5657090579E-04 -8.2854364411E-05 - -5.7177247240E-04 -4.0428256114E-04 1.5467839915E-04 - -4.7692799529E-06 9.0254221938E-05 2.2897535644E-04 + -5.7177247240E-04 -4.0428256114E-04 1.5467839916E-04 + -4.7692799525E-06 9.0254221939E-05 2.2897535644E-04 2.7982564236E-04 -3.3419413413E-04 6.6868162837E-05 - -3.1829782601E-04 -2.4280121754E-05 -4.4034361578E-04 - -2.5038343470E-08 6.3408078255E-06 -2.2642502367E-04 + -3.1829782601E-04 -2.4280121755E-05 -4.4034361578E-04 + -2.5038343629E-08 6.3408078249E-06 -2.2642502368E-04 5.6006338489E-05 -3.3996308338E-04 2.9086300076E-04 - 3.6598950624E-04 -4.2736096707E-05 2.4522327937E-04 + 3.6598950624E-04 -4.2736096708E-05 2.4522327937E-04 5.2445673551E-04 2.2180414429E-04 -6.1538538260E-05 - -4.9509018278E-04 4.0274839048E-04 -2.1479204948E-04 - 3.6386871334E-05 -5.9421447286E-04 -5.2932124215E-05 - -2.3025843825E-04 4.1037280157E-04 -3.9207979986E-05 - -1.0833255708E-04 -1.5471825453E-06 -3.1263661415E-04 + -4.9509018279E-04 4.0274839048E-04 -2.1479204948E-04 + 3.6386871334E-05 -5.9421447286E-04 -5.2932124214E-05 + -2.3025843825E-04 4.1037280157E-04 -3.9207979987E-05 + -1.0833255708E-04 -1.5471825461E-06 -3.1263661415E-04 1.4137725354E-04 1.6019624233E-04 1.6077099981E-04 -1.2405576293E-04 5.6254254873E-05 -3.8611076430E-05 - 2.1805484475E-04 -2.6788336371E-04 -4.8150089355E-04 - -1.1202390556E-04 -5.5058747768E-05 -1.8105223240E-04 - -4.2106782087E-05 -1.0293560227E-04 1.8994344484E-04 - -2.5257535158E-04 9.6885841336E-05 -9.2150429590E-05 + 2.1805484475E-04 -2.6788336372E-04 -4.8150089356E-04 + -1.1202390556E-04 -5.5058747769E-05 -1.8105223240E-04 + -4.2106782087E-05 -1.0293560226E-04 1.8994344484E-04 + -2.5257535158E-04 9.6885841335E-05 -9.2150429591E-05 1.7469528276E-04 2.6170852752E-04 1.6338284813E-04 - -4.9639188192E-04 -1.5491451963E-05 3.9542433749E-05 - 2.0660946049E-04 -1.8690359500E-04 -3.1774264602E-04 - 4.8371928234E-05 -2.0755126646E-04 3.4849891068E-04 + -4.9639188193E-04 -1.5491451966E-05 3.9542433750E-05 + 2.0660946050E-04 -1.8690359500E-04 -3.1774264602E-04 + 4.8371928235E-05 -2.0755126646E-04 3.4849891069E-04 3.1172291401E-04 -1.1617081426E-04 1.0454430146E-04 - -1.5786418619E-04 1.8358223181E-04 2.4043369528E-04 - -2.9780092746E-05 1.4356093932E-05 1.3180728866E-04 + -1.5786418619E-04 1.8358223182E-04 2.4043369528E-04 + -2.9780092747E-05 1.4356093931E-05 1.3180728866E-04 -4.5177901642E-05 -3.5512535343E-04 -4.6744777671E-04 - 1.6675923389E-04 3.1843417855E-04 4.0227468644E-04 - 2.5550538802E-04 1.3303558035E-05 1.3725047415E-04 - 1.9051442980E-04 2.6864715605E-04 7.9855200846E-05 - -9.6034085060E-05 2.6097526242E-05 1.0466823666E-04 + 1.6675923389E-04 3.1843417855E-04 4.0227468645E-04 + 2.5550538802E-04 1.3303558036E-05 1.3725047415E-04 + 1.9051442981E-04 2.6864715605E-04 7.9855200846E-05 + -9.6034085060E-05 2.6097526241E-05 1.0466823666E-04 :F: - -1.2500337533E-02 -1.1042167277E-02 -1.5322384989E-02 - -1.2239672408E-02 -9.0370109697E-03 -1.4826762715E-02 - -1.7603377986E-02 -1.1043891335E-02 -1.3470142004E-02 - -9.2216552745E-03 -7.2246830510E-03 -7.2088741982E-03 - -1.6991143087E-02 -1.1081183003E-02 -1.3289485124E-02 - -1.0937744500E-02 -1.6788912595E-02 -1.6571908100E-02 - 4.7533112024E-03 2.6896721376E-04 -1.1105198474E-02 - -1.5063066014E-02 -1.3878740728E-02 -2.2449174822E-02 + -1.2500337533E-02 -1.1042167276E-02 -1.5322384988E-02 + -1.2239672408E-02 -9.0370109694E-03 -1.4826762714E-02 + -1.7603377985E-02 -1.1043891335E-02 -1.3470142004E-02 + -9.2216552750E-03 -7.2246830507E-03 -7.2088741981E-03 + -1.6991143087E-02 -1.1081183002E-02 -1.3289485124E-02 + -1.0937744500E-02 -1.6788912594E-02 -1.6571908099E-02 + 4.7533112018E-03 2.6896721350E-04 -1.1105198474E-02 + -1.5063066013E-02 -1.3878740727E-02 -2.2449174822E-02 -2.0254006398E-02 -1.0268178289E-02 -1.2923441423E-02 - 3.2503730451E-03 -1.0691575875E-02 3.7809443046E-03 - -6.4809936225E-03 -1.2031713012E-02 -8.1412941957E-04 - -5.5664652219E-03 -8.8667068573E-03 -7.5988842312E-03 - -1.3250817969E-02 -1.3952279130E-02 -1.2868065352E-02 - -2.0766083059E-02 -2.6312163136E-02 -1.4443169618E-02 - 3.1547536598E-03 -8.3396416865E-03 2.7134018256E-03 - -2.2202042794E-03 -5.8884103759E-03 -1.6783457879E-03 - 9.3861202690E-04 -1.4584713224E-02 -7.7207798439E-03 - -2.6054522694E-03 -1.1669993961E-02 6.5066066434E-04 - 4.7493555915E-03 1.5289526149E-02 5.1063852775E-03 - 8.6382507916E-03 1.8252263130E-02 7.2079699546E-03 - 7.1042244517E-03 1.6744049651E-02 1.4561259543E-02 - 8.9193396311E-03 1.3634181253E-02 8.5873705874E-03 - 7.0320282498E-03 1.6175145839E-02 1.0301393778E-02 - 7.2377758037E-03 1.5658783622E-02 4.9528535623E-03 - -2.0524997141E-03 5.7572940573E-03 2.8293695201E-03 + 3.2503730452E-03 -1.0691575875E-02 3.7809443045E-03 + -6.4809936221E-03 -1.2031713012E-02 -8.1412942000E-04 + -5.5664652218E-03 -8.8667068575E-03 -7.5988842307E-03 + -1.3250817968E-02 -1.3952279130E-02 -1.2868065351E-02 + -2.0766083058E-02 -2.6312163136E-02 -1.4443169618E-02 + 3.1547536593E-03 -8.3396416863E-03 2.7134018257E-03 + -2.2202042789E-03 -5.8884103763E-03 -1.6783457875E-03 + 9.3861202682E-04 -1.4584713224E-02 -7.7207798441E-03 + -2.6054522694E-03 -1.1669993961E-02 6.5066066400E-04 + 4.7493555915E-03 1.5289526149E-02 5.1063852774E-03 + 8.6382507915E-03 1.8252263130E-02 7.2079699544E-03 + 7.1042244516E-03 1.6744049651E-02 1.4561259543E-02 + 8.9193396307E-03 1.3634181253E-02 8.5873705874E-03 + 7.0320282497E-03 1.6175145839E-02 1.0301393778E-02 + 7.2377758035E-03 1.5658783622E-02 4.9528535624E-03 + -2.0524997142E-03 5.7572940570E-03 2.8293695199E-03 1.2723943555E-02 2.0680862483E-02 8.2597427109E-03 - 4.3914432372E-04 1.0965206563E-02 1.0862353806E-02 - 7.1233274789E-03 5.9543150077E-03 2.6416183644E-03 + 4.3914432361E-04 1.0965206563E-02 1.0862353805E-02 + 7.1233274788E-03 5.9543150075E-03 2.6416183643E-03 6.8377236634E-03 4.5406957758E-03 1.1265708416E-02 - 1.2328715461E-02 7.6048851160E-03 1.2913698620E-02 - 1.7378144286E-02 1.5676956570E-02 8.0240061396E-03 + 1.2328715461E-02 7.6048851155E-03 1.2913698620E-02 + 1.7378144286E-02 1.5676956570E-02 8.0240061399E-03 2.1233979016E-02 2.1539079192E-02 2.8873664453E-02 - 5.6817775797E-03 1.6605580481E-03 1.3535964246E-03 - 6.0459003075E-03 4.8218259586E-03 5.3160611137E-03 - 1.1803661053E-02 4.1500627838E-03 9.9950971445E-03 - 1.0379178157E-02 3.3273060911E-03 1.2093589891E-02 + 5.6817775797E-03 1.6605580480E-03 1.3535964245E-03 + 6.0459003074E-03 4.8218259581E-03 5.3160611135E-03 + 1.1803661053E-02 4.1500627836E-03 9.9950971445E-03 + 1.0379178157E-02 3.3273060912E-03 1.2093589891E-02 :LATVEC_SCALE: 3.0976161246E+01 3.0976161246E+01 2.0650774164E+01 :STRIO: - -6.8156816004E-01 6.2224845881E-02 -9.1871762375E-02 - 6.2224845881E-02 -6.8075551212E-01 -1.2771406639E-01 - -9.1871762375E-02 -1.2771406639E-01 -6.2231648767E-01 + -6.8156816005E-01 6.2224845881E-02 -9.1871762376E-02 + 6.2224845881E-02 -6.8075551213E-01 -1.2771406639E-01 + -9.1871762376E-02 -1.2771406639E-01 -6.2231648768E-01 :STRESS: - -1.5561112203E+01 -5.0094785695E+00 -3.9956727209E+00 - -5.0094785695E+00 -8.6425997165E+00 -4.6218628787E+00 - -3.9956727209E+00 -4.6218628787E+00 -1.5323403707E+01 + -1.5561112202E+01 -5.0094785695E+00 -3.9956727209E+00 + -5.0094785695E+00 -8.6425997160E+00 -4.6218628787E+00 + -3.9956727209E+00 -4.6218628787E+00 -1.5323403706E+01 :PRESIO: 6.6154671995E-01 -:PRES: 1.3175705209E+01 -:PRESIG: 6.7439999872E-01 +:PRES: 1.3175705208E+01 +:PRESIG: 6.7439999873E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9533179806E+02 2.5188187725E+00 +:TENST: -3.2422328349E+00 3.1545979969E-05 +:KENST: 4.5967078611E-03 1.1632577272E-05 +:FENST: -3.2468295428E+00 3.5397331259E-05 +:UENST: -3.2459285680E+00 3.5091953039E-05 +:TSENST: -9.0097482672E-04 6.9764660688E-07 +:AVGV: + 4.6093490700E-04 + 3.4105109267E-04 +:MAXV: + 7.1714263338E-04 + 5.9258123694E-04 :MIND: Si - Si: 7.1139027043E+00 Al - Al: 7.1566688457E+00 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout index 30fbe039..0396b1dc 100644 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout @@ -2,7 +2,7 @@ * SPARC (version Sept 20, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 16:14:12 2023 * +* Start time: Wed Sep 20 20:06:17 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -32,6 +32,8 @@ MD_NSTEP: 10 ION_VEL_DSTR: 2 ION_VEL_DSTR_RAND: 0 ION_TEMP: 1000 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 123 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.05 TARGET_PRESSURE: 12 GPa @@ -114,26 +116,26 @@ Estimated memory per processor : 12.52 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 7.146E-02 2.123 -2 -3.2411300735E+00 3.430E-02 0.692 -3 -3.2448644362E+00 3.946E-02 0.661 -4 -3.2459869009E+00 3.031E-02 0.695 -5 -3.2465961931E+00 1.294E-02 0.622 -6 -3.2467122531E+00 2.068E-02 0.662 -7 -3.2468458114E+00 7.018E-03 0.615 -8 -3.2468526665E+00 7.323E-03 0.670 -9 -3.2468713044E+00 1.320E-03 0.639 -10 -3.2468728085E+00 6.838E-04 0.598 -11 -3.2468729941E+00 1.011E-03 0.577 -12 -3.2468733809E+00 1.405E-04 0.653 -13 -3.2468734125E+00 6.576E-05 0.768 -14 -3.2468734211E+00 3.822E-05 0.583 -15 -3.2468734238E+00 2.150E-05 0.565 -16 -3.2468734246E+00 8.566E-06 0.630 -17 -3.2468734249E+00 3.560E-06 0.554 -18 -3.2468734251E+00 2.057E-06 0.634 -19 -3.2468734252E+00 7.085E-07 0.545 -20 -3.2468734241E+00 4.722E-07 0.514 +1 -3.2218586983E+00 7.146E-02 2.707 +2 -3.2411300735E+00 3.430E-02 0.665 +3 -3.2448644362E+00 3.946E-02 0.692 +4 -3.2459869009E+00 3.031E-02 0.641 +5 -3.2465961931E+00 1.294E-02 0.688 +6 -3.2467122531E+00 2.068E-02 0.699 +7 -3.2468458114E+00 7.018E-03 0.721 +8 -3.2468526665E+00 7.323E-03 0.754 +9 -3.2468713044E+00 1.320E-03 0.684 +10 -3.2468728085E+00 6.838E-04 0.612 +11 -3.2468729941E+00 1.011E-03 0.720 +12 -3.2468733809E+00 1.405E-04 0.702 +13 -3.2468734125E+00 6.576E-05 0.580 +14 -3.2468734211E+00 3.822E-05 0.591 +15 -3.2468734238E+00 2.150E-05 0.651 +16 -3.2468734246E+00 8.566E-06 0.668 +17 -3.2468734249E+00 3.560E-06 0.693 +18 -3.2468734251E+00 2.057E-06 0.559 +19 -3.2468734252E+00 7.085E-07 0.606 +20 -3.2468734241E+00 4.722E-07 0.591 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -146,16 +148,16 @@ Self and correction energy : -1.8563761237E+02 (Ha) -Entropy*kb*T : -3.2492185469E-02 (Ha) Fermi level : 1.2923881918E-01 (Ha) RMS force : 1.7434732139E-02 (Ha/Bohr) -Maximum force : 1.9658385389E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Maximum force : 1.9658385390E-02 (Ha/Bohr) +Time for force calculation : 0.073 (sec) Pressure : 1.3263939851E+01 (GPa) -Maximum stress : 1.5695363190E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 14.521 (sec) +Maximum stress : 1.5695363189E+01 (GPa) +Time for stress calculation : 0.160 (sec) +MD step time : 15.729 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.640245124929 +LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.6402451249289 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -167,20 +169,20 @@ Mesh spacing in z direction : 0.297854 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465435114E+00 3.302E-02 0.654 -2 -3.2468325683E+00 9.750E-03 0.622 -3 -3.2468586161E+00 4.837E-03 0.661 -4 -3.2468676110E+00 1.225E-03 0.723 -5 -3.2468683673E+00 3.786E-04 0.726 -6 -3.2468684607E+00 2.312E-04 0.593 -7 -3.2468684820E+00 9.284E-05 0.598 -8 -3.2468684871E+00 3.850E-05 0.625 -9 -3.2468684877E+00 1.557E-05 0.589 -10 -3.2468684878E+00 8.205E-06 0.555 -11 -3.2468684878E+00 3.202E-06 0.571 -12 -3.2468684879E+00 1.358E-06 0.554 -13 -3.2468684878E+00 8.717E-07 0.596 -14 -3.2468684878E+00 3.338E-07 0.576 +1 -3.2465435114E+00 3.302E-02 0.636 +2 -3.2468325683E+00 9.750E-03 0.715 +3 -3.2468586161E+00 4.837E-03 0.685 +4 -3.2468676110E+00 1.225E-03 0.681 +5 -3.2468683673E+00 3.786E-04 0.611 +6 -3.2468684607E+00 2.312E-04 0.650 +7 -3.2468684820E+00 9.284E-05 0.650 +8 -3.2468684871E+00 3.850E-05 0.618 +9 -3.2468684877E+00 1.557E-05 0.610 +10 -3.2468684878E+00 8.205E-06 0.628 +11 -3.2468684878E+00 3.202E-06 0.621 +12 -3.2468684879E+00 1.358E-06 0.698 +13 -3.2468684878E+00 8.717E-07 0.599 +14 -3.2468684878E+00 3.338E-07 0.603 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -193,16 +195,16 @@ Self and correction energy : -1.8563761176E+02 (Ha) -Entropy*kb*T : -3.2464536729E-02 (Ha) Fermi level : 1.2923111743E-01 (Ha) RMS force : 1.7495111495E-02 (Ha/Bohr) -Maximum force : 2.1522465800E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Maximum force : 2.1522465802E-02 (Ha/Bohr) +Time for force calculation : 0.075 (sec) Pressure : 1.3263381546E+01 (GPa) -Maximum stress : 1.5696517346E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 9.078 (sec) +Maximum stress : 1.5696517347E+01 (GPa) +Time for stress calculation : 0.157 (sec) +MD step time : 9.446 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530717 +LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530718 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -214,20 +216,20 @@ Mesh spacing in z direction : 0.297861 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465370698E+00 3.300E-02 0.693 -2 -3.2468257104E+00 9.783E-03 0.689 -3 -3.2468519105E+00 4.819E-03 0.644 -4 -3.2468608367E+00 1.230E-03 0.631 -5 -3.2468615960E+00 3.791E-04 0.599 -6 -3.2468616894E+00 2.305E-04 0.637 -7 -3.2468617107E+00 9.183E-05 0.576 -8 -3.2468617157E+00 3.837E-05 0.628 -9 -3.2468617163E+00 1.545E-05 0.600 -10 -3.2468617164E+00 8.138E-06 0.572 -11 -3.2468617164E+00 3.244E-06 0.579 -12 -3.2468617165E+00 1.371E-06 0.599 -13 -3.2468617164E+00 8.708E-07 0.560 -14 -3.2468617164E+00 3.409E-07 0.598 +1 -3.2465370698E+00 3.300E-02 0.664 +2 -3.2468257104E+00 9.783E-03 0.690 +3 -3.2468519105E+00 4.819E-03 0.692 +4 -3.2468608367E+00 1.230E-03 0.660 +5 -3.2468615960E+00 3.791E-04 0.691 +6 -3.2468616894E+00 2.305E-04 0.580 +7 -3.2468617107E+00 9.183E-05 0.646 +8 -3.2468617157E+00 3.837E-05 0.640 +9 -3.2468617163E+00 1.545E-05 0.634 +10 -3.2468617164E+00 8.138E-06 0.577 +11 -3.2468617164E+00 3.244E-06 0.582 +12 -3.2468617165E+00 1.371E-06 0.603 +13 -3.2468617164E+00 8.708E-07 0.518 +14 -3.2468617164E+00 3.409E-07 0.534 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -241,15 +243,15 @@ Self and correction energy : -1.8563761120E+02 (Ha) Fermi level : 1.2921587693E-01 (Ha) RMS force : 1.7565982483E-02 (Ha/Bohr) Maximum force : 2.3941865340E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3260433595E+01 (GPa) -Maximum stress : 1.5693526044E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 9.037 (sec) +Time for force calculation : 0.069 (sec) +Pressure : 1.3260433596E+01 (GPa) +Maximum stress : 1.5693526045E+01 (GPa) +Time for stress calculation : 0.179 (sec) +MD step time : 9.167 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622034474202 30.9622034474202 20.6414689649468 +LATVEC_SCALE: 30.9622034474203 30.9622034474203 20.6414689649469 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -261,16 +263,16 @@ Mesh spacing in z direction : 0.297872 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468526224E+00 2.644E-03 0.631 +1 -3.2468526224E+00 2.644E-03 0.660 2 -3.2468530625E+00 1.868E-03 0.646 -3 -3.2468530899E+00 3.463E-04 0.592 -4 -3.2468531068E+00 6.241E-05 0.634 -5 -3.2468531082E+00 3.239E-05 0.738 -6 -3.2468531087E+00 1.716E-05 0.578 -7 -3.2468531089E+00 4.179E-06 0.552 -8 -3.2468531089E+00 2.557E-06 0.571 -9 -3.2468531089E+00 9.617E-07 0.534 -10 -3.2468531086E+00 4.231E-07 0.565 +3 -3.2468530899E+00 3.463E-04 0.649 +4 -3.2468531068E+00 6.241E-05 0.666 +5 -3.2468531082E+00 3.239E-05 0.584 +6 -3.2468531087E+00 1.716E-05 0.623 +7 -3.2468531089E+00 4.179E-06 0.599 +8 -3.2468531089E+00 2.557E-06 0.525 +9 -3.2468531089E+00 9.617E-07 0.589 +10 -3.2468531086E+00 4.231E-07 0.594 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -283,16 +285,16 @@ Self and correction energy : -1.8563761073E+02 (Ha) -Entropy*kb*T : -3.2426003230E-02 (Ha) Fermi level : 1.2919307712E-01 (Ha) RMS force : 1.7648356114E-02 (Ha/Bohr) -Maximum force : 2.6406962027E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3255135630E+01 (GPa) +Maximum force : 2.6406962026E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) +Pressure : 1.3255135629E+01 (GPa) Maximum stress : 1.5686455686E+01 (GPa) Time for stress calculation : 0.154 (sec) -MD step time : 6.463 (sec) +MD step time : 6.556 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9636663218098 30.9636663218098 20.6424442145399 +LATVEC_SCALE: 30.9636663218099 30.9636663218099 20.64244421454 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -304,17 +306,17 @@ Mesh spacing in z direction : 0.297886 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468421208E+00 4.628E-03 0.658 -2 -3.2468425906E+00 3.293E-03 0.668 -3 -3.2468426512E+00 3.176E-04 0.560 -4 -3.2468426777E+00 1.071E-04 0.654 -5 -3.2468426801E+00 3.716E-05 0.593 -6 -3.2468426807E+00 2.311E-05 0.615 -7 -3.2468426816E+00 5.220E-06 0.564 -8 -3.2468426812E+00 2.807E-06 0.620 -9 -3.2468426817E+00 1.481E-06 0.574 -10 -3.2468426797E+00 7.597E-07 0.566 -11 -3.2468426804E+00 2.707E-07 0.519 +1 -3.2468421208E+00 4.628E-03 0.661 +2 -3.2468425906E+00 3.293E-03 0.645 +3 -3.2468426512E+00 3.176E-04 0.598 +4 -3.2468426777E+00 1.071E-04 0.682 +5 -3.2468426801E+00 3.716E-05 0.601 +6 -3.2468426807E+00 2.311E-05 0.556 +7 -3.2468426816E+00 5.220E-06 0.588 +8 -3.2468426812E+00 2.807E-06 0.600 +9 -3.2468426817E+00 1.481E-06 0.560 +10 -3.2468426797E+00 7.597E-07 0.839 +11 -3.2468426804E+00 2.707E-07 0.587 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -328,11 +330,11 @@ Self and correction energy : -1.8563761036E+02 (Ha) Fermi level : 1.2916283553E-01 (Ha) RMS force : 1.7744263701E-02 (Ha/Bohr) Maximum force : 2.8911718087E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3247490179E+01 (GPa) -Maximum stress : 1.5675330760E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 7.026 (sec) +Time for force calculation : 0.070 (sec) +Pressure : 1.3247490178E+01 (GPa) +Maximum stress : 1.5675330759E+01 (GPa) +Time for stress calculation : 0.155 (sec) +MD step time : 7.336 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -348,17 +350,17 @@ Mesh spacing in z direction : 0.297903 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468298675E+00 4.615E-03 0.643 -2 -3.2468303813E+00 3.271E-03 0.611 -3 -3.2468304433E+00 3.581E-04 0.595 -4 -3.2468304677E+00 7.726E-05 0.558 -5 -3.2468304689E+00 3.590E-05 0.601 -6 -3.2468304698E+00 2.330E-05 0.604 -7 -3.2468304702E+00 4.543E-06 0.644 -8 -3.2468304701E+00 2.842E-06 0.605 -9 -3.2468304703E+00 9.461E-07 0.569 -10 -3.2468304686E+00 6.014E-07 0.544 -11 -3.2468304694E+00 2.802E-07 0.526 +1 -3.2468298675E+00 4.615E-03 0.669 +2 -3.2468303813E+00 3.271E-03 0.644 +3 -3.2468304433E+00 3.581E-04 0.647 +4 -3.2468304677E+00 7.726E-05 0.639 +5 -3.2468304689E+00 3.590E-05 0.865 +6 -3.2468304698E+00 2.330E-05 0.622 +7 -3.2468304702E+00 4.543E-06 0.625 +8 -3.2468304701E+00 2.842E-06 0.625 +9 -3.2468304703E+00 9.461E-07 0.603 +10 -3.2468304686E+00 6.014E-07 0.581 +11 -3.2468304694E+00 2.802E-07 0.601 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -372,15 +374,15 @@ Self and correction energy : -1.8563761007E+02 (Ha) Fermi level : 1.2912519430E-01 (Ha) RMS force : 1.7856272288E-02 (Ha/Bohr) Maximum force : 3.1450061744E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.070 (sec) Pressure : 1.3237541250E+01 (GPa) Maximum stress : 1.5660213674E+01 (GPa) -Time for stress calculation : 0.158 (sec) -MD step time : 6.918 (sec) +Time for stress calculation : 0.154 (sec) +MD step time : 7.539 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676541309439 30.9676541309439 20.6451027539626 +LATVEC_SCALE: 30.9676541309438 30.9676541309438 20.6451027539625 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -392,17 +394,17 @@ Mesh spacing in z direction : 0.297924 (Bohr) Self Consistent Field (SCF#7) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468159710E+00 4.540E-03 0.598 -2 -3.2468164280E+00 3.234E-03 0.646 -3 -3.2468164901E+00 3.100E-04 0.622 -4 -3.2468165163E+00 1.038E-04 0.607 -5 -3.2468165186E+00 3.773E-05 0.629 -6 -3.2468165190E+00 2.477E-05 0.630 -7 -3.2468165202E+00 5.297E-06 0.601 +1 -3.2468159710E+00 4.540E-03 0.658 +2 -3.2468164280E+00 3.234E-03 0.683 +3 -3.2468164901E+00 3.100E-04 0.956 +4 -3.2468165163E+00 1.038E-04 0.563 +5 -3.2468165186E+00 3.773E-05 0.572 +6 -3.2468165190E+00 2.477E-05 0.631 +7 -3.2468165202E+00 5.297E-06 0.621 8 -3.2468165195E+00 3.049E-06 0.534 -9 -3.2468165203E+00 1.297E-06 0.526 -10 -3.2468165193E+00 7.660E-07 0.574 -11 -3.2468165190E+00 2.577E-07 0.531 +9 -3.2468165203E+00 1.297E-06 0.601 +10 -3.2468165193E+00 7.660E-07 0.588 +11 -3.2468165190E+00 2.577E-07 0.553 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -418,13 +420,13 @@ RMS force : 1.7987790731E-02 (Ha/Bohr) Maximum force : 3.4015897996E-02 (Ha/Bohr) Time for force calculation : 0.072 (sec) Pressure : 1.3225325674E+01 (GPa) -Maximum stress : 1.5641152893E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 6.951 (sec) +Maximum stress : 1.5641152892E+01 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 7.384 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701625759672 30.9701625759672 20.6467750506448 +LATVEC_SCALE: 30.9701625759668 30.9701625759668 20.6467750506446 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -436,17 +438,17 @@ Mesh spacing in z direction : 0.297948 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468002463E+00 4.484E-03 0.634 -2 -3.2468007759E+00 3.170E-03 0.632 -3 -3.2468008394E+00 3.687E-04 0.647 -4 -3.2468008604E+00 6.472E-05 0.572 -5 -3.2468008617E+00 3.873E-05 0.664 -6 -3.2468008620E+00 9.059E-06 0.542 -7 -3.2468008620E+00 4.735E-06 0.542 -8 -3.2468008628E+00 3.508E-06 0.586 -9 -3.2468008627E+00 1.725E-06 0.548 -10 -3.2468008626E+00 6.396E-07 0.531 -11 -3.2468008620E+00 2.897E-07 0.522 +1 -3.2468002463E+00 4.484E-03 0.670 +2 -3.2468007759E+00 3.170E-03 0.647 +3 -3.2468008394E+00 3.687E-04 0.641 +4 -3.2468008604E+00 6.472E-05 0.636 +5 -3.2468008617E+00 3.873E-05 0.628 +6 -3.2468008620E+00 9.059E-06 0.657 +7 -3.2468008620E+00 4.735E-06 0.639 +8 -3.2468008628E+00 3.508E-06 0.602 +9 -3.2468008627E+00 1.725E-06 0.575 +10 -3.2468008626E+00 6.396E-07 0.599 +11 -3.2468008620E+00 2.897E-07 0.586 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -459,16 +461,16 @@ Self and correction energy : -1.8563760992E+02 (Ha) -Entropy*kb*T : -3.2416927520E-02 (Ha) Fermi level : 1.2902854393E-01 (Ha) RMS force : 1.8142361261E-02 (Ha/Bohr) -Maximum force : 3.6603628261E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Maximum force : 3.6603628262E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) Pressure : 1.3210907961E+01 (GPa) Maximum stress : 1.5618228244E+01 (GPa) -Time for stress calculation : 0.158 (sec) -MD step time : 6.841 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 7.304 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9730014882749 30.9730014882749 20.6486676588499 +LATVEC_SCALE: 30.9730014882743 30.9730014882743 20.6486676588495 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -480,17 +482,17 @@ Mesh spacing in z direction : 0.297976 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467829657E+00 4.550E-03 0.624 -2 -3.2467834488E+00 3.235E-03 0.590 -3 -3.2467835159E+00 3.012E-04 0.647 -4 -3.2467835394E+00 7.951E-05 0.643 -5 -3.2467835407E+00 3.809E-05 0.564 -6 -3.2467835417E+00 2.084E-05 0.614 -7 -3.2467835420E+00 4.901E-06 0.618 -8 -3.2467835422E+00 3.533E-06 0.549 -9 -3.2467835413E+00 9.900E-07 0.558 -10 -3.2467835405E+00 6.929E-07 0.566 -11 -3.2467835415E+00 3.172E-07 0.545 +1 -3.2467829657E+00 4.550E-03 0.592 +2 -3.2467834488E+00 3.235E-03 0.645 +3 -3.2467835159E+00 3.012E-04 0.633 +4 -3.2467835394E+00 7.951E-05 0.621 +5 -3.2467835407E+00 3.809E-05 0.570 +6 -3.2467835417E+00 2.084E-05 0.573 +7 -3.2467835420E+00 4.901E-06 0.621 +8 -3.2467835422E+00 3.533E-06 0.611 +9 -3.2467835413E+00 9.900E-07 0.606 +10 -3.2467835405E+00 6.929E-07 0.593 +11 -3.2467835415E+00 3.172E-07 0.620 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -504,15 +506,15 @@ Self and correction energy : -1.8563761008E+02 (Ha) Fermi level : 1.2896992426E-01 (Ha) RMS force : 1.8323003115E-02 (Ha/Bohr) Maximum force : 3.9206412896E-02 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : 1.3194352431E+01 (GPa) -Maximum stress : 1.5591526392E+01 (GPa) -Time for stress calculation : 0.155 (sec) -MD step time : 6.939 (sec) +Time for force calculation : 0.073 (sec) +Pressure : 1.3194352430E+01 (GPa) +Maximum stress : 1.5591526391E+01 (GPa) +Time for stress calculation : 0.156 (sec) +MD step time : 7.110 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9761612460025 30.9761612460025 20.6507741640017 +LATVEC_SCALE: 30.9761612460015 30.9761612460015 20.650774164001 CHEB_DEGREE: 31 *************************************************************************** Reinitialization @@ -524,17 +526,17 @@ Mesh spacing in z direction : 0.298006 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467640200E+00 4.611E-03 0.621 -2 -3.2467645265E+00 3.272E-03 0.645 -3 -3.2467645937E+00 3.326E-04 0.648 -4 -3.2467646167E+00 7.571E-05 0.637 -5 -3.2467646179E+00 3.797E-05 0.624 -6 -3.2467646188E+00 2.147E-05 0.569 -7 -3.2467646191E+00 4.497E-06 0.614 -8 -3.2467646192E+00 2.751E-06 0.532 -9 -3.2467646192E+00 9.176E-07 0.565 -10 -3.2467646178E+00 5.701E-07 0.530 -11 -3.2467646188E+00 2.929E-07 0.520 +1 -3.2467640200E+00 4.611E-03 0.664 +2 -3.2467645265E+00 3.272E-03 0.680 +3 -3.2467645937E+00 3.326E-04 0.649 +4 -3.2467646167E+00 7.571E-05 0.638 +5 -3.2467646179E+00 3.797E-05 0.627 +6 -3.2467646188E+00 2.147E-05 0.590 +7 -3.2467646191E+00 4.497E-06 0.557 +8 -3.2467646192E+00 2.751E-06 0.610 +9 -3.2467646192E+00 9.176E-07 0.554 +10 -3.2467646178E+00 5.701E-07 0.582 +11 -3.2467646188E+00 2.929E-07 0.546 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -546,17 +548,17 @@ Exchange correlation energy : -4.7104213784E+01 (Ha) Self and correction energy : -1.8563761044E+02 (Ha) -Entropy*kb*T : -3.2444119367E-02 (Ha) Fermi level : 1.2890478106E-01 (Ha) -RMS force : 1.8531616125E-02 (Ha/Bohr) +RMS force : 1.8531616124E-02 (Ha/Bohr) Maximum force : 4.1815096511E-02 (Ha/Bohr) -Time for force calculation : 0.102 (sec) -Pressure : 1.3175705209E+01 (GPa) -Maximum stress : 1.5561112203E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 6.954 (sec) +Time for force calculation : 0.070 (sec) +Pressure : 1.3175705208E+01 (GPa) +Maximum stress : 1.5561112202E+01 (GPa) +Time for stress calculation : 0.162 (sec) +MD step time : 7.125 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 80.993 sec +Total walltime : 84.825 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt index e6b0c023..dcba84cd 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt @@ -35,3 +35,4 @@ RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 TARGET_PRESSURE: 12 GPa NPT_NP_QMASS: 500.0 NPT_NP_BMASS: 0.05 +NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd index e49d544a..0e37353b 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd @@ -22,13 +22,15 @@ :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 13.35 +:MDTM: 14.09 +:TWIST: 0 :TEL: 1000 :TIO: 1000 :TEN: -3.2422691228E+00 @@ -37,7 +39,7 @@ :FEN: -3.2468873896E+00 :UEN: -3.2459852691E+00 :TSEN: -9.0212050948E-04 -:NPT_NP_HAMIL: -NAN +:NPT_NP_HAMIL: 0.0000000000E+00 :R: 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 @@ -113,42 +115,42 @@ 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 :F: - -1.1921299608E-02 -8.3098203651E-03 -1.2321697009E-02 - -1.1917987457E-02 -8.3035987747E-03 -1.2335230914E-02 - -1.2016992029E-02 -8.3961651390E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927778E-03 -1.2290113305E-02 - -1.2049684192E-02 -8.2427516121E-03 -1.2303624446E-02 - -1.2148354660E-02 -8.3354156421E-03 -1.2216048343E-02 - -1.1204943502E-02 -9.1321596877E-03 -1.3239466414E-02 - -1.1201934355E-02 -9.1262549908E-03 -1.3253058465E-02 - -1.1300386095E-02 -9.2184909326E-03 -1.3165057447E-02 - -5.2069840980E-03 -1.3354408961E-02 -5.5569114350E-03 - -5.2037036001E-03 -1.3349174244E-02 -5.5712551311E-03 - -5.3028703880E-03 -1.3440215760E-02 -5.4824553932E-03 - -5.3438437657E-03 -1.3300185074E-02 -5.5219141481E-03 - -5.3400532120E-03 -1.3294491822E-02 -5.5357949381E-03 - -5.4392791982E-03 -1.3385797609E-02 -5.4470422049E-03 - -4.4856459246E-03 -1.4168366834E-02 -6.4754241122E-03 - -4.4823406876E-03 -1.4163142436E-02 -6.4892629566E-03 - -4.5817094142E-03 -1.4254089069E-02 -6.4008728279E-03 - 5.7059549243E-03 1.3234408417E-02 6.0507865912E-03 - 5.7955403407E-03 1.3317019729E-02 5.9773024930E-03 - 5.7080349213E-03 1.3235530655E-02 6.0568694919E-03 - 5.0002947304E-03 1.4020078282E-02 6.9091424550E-03 - 5.0900145454E-03 1.4102686967E-02 6.8357378940E-03 - 5.0024854402E-03 1.4021121240E-02 6.9152447436E-03 - 5.7645081748E-03 1.3240713303E-02 6.0691265596E-03 - 5.8542417851E-03 1.3323475097E-02 5.9956185912E-03 - 5.7665217429E-03 1.3241581803E-02 6.0751879901E-03 - 1.1462995112E-02 8.4080105029E-03 1.1838341016E-02 - 1.1552766206E-02 8.4913707893E-03 1.1765899096E-02 - 1.1465205731E-02 8.4082655312E-03 1.1843967181E-02 - 1.0767110745E-02 9.1986980032E-03 1.2695062432E-02 - 1.0856686506E-02 9.2816924080E-03 1.2622354758E-02 - 1.0769006030E-02 9.1987156424E-03 1.2700423724E-02 - 1.1516023316E-02 8.4055311769E-03 1.1856319462E-02 - 1.1605335221E-02 8.4886899864E-03 1.1783751634E-02 - 1.1517987093E-02 8.4057321961E-03 1.1861857338E-02 + -1.1921299608E-02 -8.3098203648E-03 -1.2321697009E-02 + -1.1917987457E-02 -8.3035987753E-03 -1.2335230915E-02 + -1.2016992029E-02 -8.3961651402E-03 -1.2247763960E-02 + -1.2052700380E-02 -8.2487927786E-03 -1.2290113304E-02 + -1.2049684192E-02 -8.2427516123E-03 -1.2303624446E-02 + -1.2148354660E-02 -8.3354156414E-03 -1.2216048343E-02 + -1.1204943502E-02 -9.1321596889E-03 -1.3239466414E-02 + -1.1201934353E-02 -9.1262549904E-03 -1.3253058465E-02 + -1.1300386095E-02 -9.2184909331E-03 -1.3165057447E-02 + -5.2069840991E-03 -1.3354408960E-02 -5.5569114352E-03 + -5.2037035998E-03 -1.3349174244E-02 -5.5712551316E-03 + -5.3028703875E-03 -1.3440215760E-02 -5.4824553929E-03 + -5.3438437665E-03 -1.3300185074E-02 -5.5219141477E-03 + -5.3400532127E-03 -1.3294491822E-02 -5.5357949380E-03 + -5.4392791986E-03 -1.3385797608E-02 -5.4470422052E-03 + -4.4856459245E-03 -1.4168366834E-02 -6.4754241124E-03 + -4.4823406880E-03 -1.4163142435E-02 -6.4892629574E-03 + -4.5817094145E-03 -1.4254089069E-02 -6.4008728281E-03 + 5.7059549250E-03 1.3234408417E-02 6.0507865918E-03 + 5.7955403412E-03 1.3317019728E-02 5.9773024925E-03 + 5.7080349218E-03 1.3235530655E-02 6.0568694923E-03 + 5.0002947305E-03 1.4020078281E-02 6.9091424552E-03 + 5.0900145459E-03 1.4102686968E-02 6.8357378945E-03 + 5.0024854409E-03 1.4021121241E-02 6.9152447440E-03 + 5.7645081757E-03 1.3240713303E-02 6.0691265596E-03 + 5.8542417858E-03 1.3323475098E-02 5.9956185909E-03 + 5.7665217431E-03 1.3241581802E-02 6.0751879899E-03 + 1.1462995112E-02 8.4080105032E-03 1.1838341016E-02 + 1.1552766205E-02 8.4913707890E-03 1.1765899096E-02 + 1.1465205730E-02 8.4082655317E-03 1.1843967181E-02 + 1.0767110745E-02 9.1986980031E-03 1.2695062432E-02 + 1.0856686505E-02 9.2816924088E-03 1.2622354758E-02 + 1.0769006030E-02 9.1987156432E-03 1.2700423724E-02 + 1.1516023315E-02 8.4055311774E-03 1.1856319461E-02 + 1.1605335221E-02 8.4886899872E-03 1.1783751633E-02 + 1.1517987093E-02 8.4057321953E-03 1.1861857339E-02 :LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 :STRIO: -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 @@ -161,14 +163,28 @@ :PRESIO: 6.5932011013E-01 :PRES: 1.3267457823E+01 :PRESIG: 6.7815782756E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 1.0000000000E+03 0.0000000000E+00 +:TENST: -3.2422691228E+00 0.0000000000E+00 +:KENST: 4.6182668634E-03 0.0000000000E+00 +:FENST: -3.2468873896E+00 0.0000000000E+00 +:UENST: -3.2459852691E+00 0.0000000000E+00 +:TSENST: -9.0212050948E-04 0.0000000000E+00 +:AVGV: + 4.6280540758E-04 + 3.3360644701E-04 +:MAXV: + 6.9176537131E-04 + 6.5417578524E-04 :MIND: Si - Si: 7.2243685620E+00 Al - Al: 7.2243685620E+00 Si - Al: 4.2720873613E+00 :MDSTEP: 2 -:MDTM: 8.39 +:MDTM: 8.35 +:TWIST: 0 :TEL: 1000 -:TIO: 998.90193241607 +:TIO: 998.901932416409 :TEN: -3.2422691524E+00 :KEN: 4.6131956942E-03 :KENIG: 4.7450012855E-03 @@ -214,7 +230,7 @@ Si - Al: 4.2720873613E+00 1.2850593523E+01 1.8068920756E+01 1.8014577348E+01 1.8007087729E+01 2.3226113575E+01 1.8014928295E+01 :V: - -4.4532577679E-06 5.0344996820E-04 3.0211815475E-04 + -4.4532577677E-06 5.0344996820E-04 3.0211815475E-04 2.6090803290E-05 -8.1587818830E-05 3.5620291177E-04 4.4586885780E-04 -2.8717101053E-04 -2.1519295215E-04 -2.2871560725E-04 -6.6975831408E-05 -3.1299000208E-04 @@ -223,19 +239,19 @@ Si - Al: 4.2720873613E+00 -5.5045322662E-04 -3.8365740163E-04 1.8179494224E-04 2.9184164726E-05 1.1774590066E-04 2.6990659705E-04 3.1433653498E-04 -3.0142256270E-04 9.9351134487E-05 - -3.0846048337E-04 6.8545063115E-06 -4.2797606652E-04 + -3.0846048337E-04 6.8545063117E-06 -4.2797606652E-04 1.5198722621E-05 3.9064322842E-05 -2.1301723446E-04 - 6.9050873357E-05 -3.0335728335E-04 3.0124903887E-04 - 3.8197837495E-04 -6.7022344943E-06 2.6363465136E-04 + 6.9050873358E-05 -3.0335728335E-04 3.0124903887E-04 + 3.8197837495E-04 -6.7022344944E-06 2.6363465136E-04 5.4577657649E-04 2.6740541663E-04 -3.5158200146E-05 -4.8107898525E-04 4.2127244683E-04 -2.0647050642E-04 4.3893398875E-05 -5.5487946089E-04 -4.1214254591E-05 - -2.2070408136E-04 4.3848850406E-04 -1.9589085340E-05 + -2.2070408136E-04 4.3848850406E-04 -1.9589085341E-05 -9.6603399914E-05 3.2101808251E-05 -2.9790873531E-04 1.2389603178E-04 1.1841143163E-04 1.4210816229E-04 - -1.4073074213E-04 1.2556370573E-05 -5.5479878791E-05 + -1.4073074213E-04 1.2556370573E-05 -5.5479878792E-05 1.9604581434E-04 -3.0221212973E-04 -4.9870024036E-04 - -1.2841189352E-04 -9.0895502891E-05 -1.9790416722E-04 + -1.2841189352E-04 -9.0895502892E-05 -1.9790416722E-04 -5.7512251674E-05 -1.4145400743E-04 1.6254763098E-04 -2.6337411894E-04 5.4719953752E-05 -1.0636585226E-04 1.6614914005E-04 2.3050512036E-04 1.4825583565E-04 @@ -244,76 +260,90 @@ Si - Al: 4.2720873613E+00 2.2097345506E-05 -2.2188078568E-04 3.2101465575E-04 2.7965295889E-04 -1.3111847473E-04 7.1196586980E-05 -1.8650948203E-04 1.5793672366E-04 2.0148473275E-04 - -6.7148279113E-05 -1.9543802769E-05 1.0072184164E-04 + -6.7148279114E-05 -1.9543802769E-05 1.0072184164E-04 -8.6346942803E-05 -3.8808696941E-04 -5.1232785693E-04 1.4103921206E-04 2.9704997176E-04 3.7422993426E-04 - 2.2629078438E-04 -4.4887273418E-06 1.1117178950E-04 + 2.2629078438E-04 -4.4887273416E-06 1.1117178950E-04 1.5460205220E-04 2.4562155677E-04 4.8549765188E-05 - -1.2353187457E-04 9.7353425920E-06 6.9772812031E-05 + -1.2353187457E-04 9.7353425917E-06 6.9772812031E-05 :F: - -1.2027827135E-02 -8.6464800965E-03 -1.2751926390E-02 - -1.2027283269E-02 -8.4441739652E-03 -1.2664933924E-02 - -1.2692474075E-02 -8.7059271192E-03 -1.2432218902E-02 - -1.1790665868E-02 -8.1464188680E-03 -1.1785163153E-02 - -1.2664715677E-02 -8.6015800977E-03 -1.2447494475E-02 - -1.2034822434E-02 -9.3456763202E-03 -1.2810451371E-02 - -9.4538652013E-03 -8.1216714590E-03 -1.2849110144E-02 - -1.1653250723E-02 -9.6634725066E-03 -1.4302433970E-02 - -1.2352451652E-02 -9.3866716630E-03 -1.3233349923E-02 - -4.2866723829E-03 -1.2995207028E-02 -4.5499332911E-03 - -5.3725984966E-03 -1.3250178606E-02 -5.0432354852E-03 - -5.3853777324E-03 -1.2980013697E-02 -5.7402830364E-03 - -6.2695714308E-03 -1.3374258778E-02 -6.3854547237E-03 - -6.9487085623E-03 -1.4667675688E-02 -6.3557696309E-03 - -4.4463362476E-03 -1.2763686730E-02 -4.5348804825E-03 - -4.1699221333E-03 -1.3271758519E-02 -5.9429302196E-03 - -3.8398692158E-03 -1.4303907943E-02 -6.7112012912E-03 - -4.3555282777E-03 -1.4015013351E-02 -5.6591356976E-03 - 5.6736878554E-03 1.3500886891E-02 5.9859580387E-03 - 6.1395916610E-03 1.3919184010E-02 6.1489644207E-03 - 5.8445147638E-03 1.3675140669E-02 7.0943132793E-03 - 5.5114721461E-03 1.3999491923E-02 7.1311757494E-03 - 5.3301637987E-03 1.4385694115E-02 7.2553237548E-03 - 5.2732669974E-03 1.4260671465E-02 6.7716903635E-03 - 4.8346812227E-03 1.2400618334E-02 5.6204869581E-03 - 6.6183959731E-03 1.4173421309E-02 6.2352226169E-03 - 5.2781186790E-03 1.3108717572E-02 6.5799739242E-03 - 1.1023749588E-02 8.1228237443E-03 1.0850125006E-02 - 1.1077881741E-02 8.0741086714E-03 1.1723580549E-02 - 1.1603341861E-02 8.3468793432E-03 1.2043108355E-02 - 1.1558485254E-02 9.9761159414E-03 1.2204512259E-02 - 1.1827988554E-02 1.0577064090E-02 1.4380179519E-02 - 1.0180239270E-02 8.3034904409E-03 1.1456531220E-02 - 1.0891400533E-02 7.9854922233E-03 1.1108455493E-02 - 1.1673170577E-02 8.0261108167E-03 1.1645402936E-02 - 1.1431790039E-02 7.8478608750E-03 1.1964901666E-02 + -1.2027827134E-02 -8.6464800983E-03 -1.2751926391E-02 + -1.2027283268E-02 -8.4441739641E-03 -1.2664933926E-02 + -1.2692474076E-02 -8.7059271196E-03 -1.2432218902E-02 + -1.1790665870E-02 -8.1464188667E-03 -1.1785163151E-02 + -1.2664715676E-02 -8.6015800971E-03 -1.2447494475E-02 + -1.2034822435E-02 -9.3456763186E-03 -1.2810451370E-02 + -9.4538652020E-03 -8.1216714610E-03 -1.2849110142E-02 + -1.1653250723E-02 -9.6634725049E-03 -1.4302433969E-02 + -1.2352451651E-02 -9.3866716639E-03 -1.3233349924E-02 + -4.2866723833E-03 -1.2995207031E-02 -4.5499332916E-03 + -5.3725984948E-03 -1.3250178605E-02 -5.0432354866E-03 + -5.3853777314E-03 -1.2980013699E-02 -5.7402830348E-03 + -6.2695714319E-03 -1.3374258777E-02 -6.3854547216E-03 + -6.9487085602E-03 -1.4667675687E-02 -6.3557696326E-03 + -4.4463362481E-03 -1.2763686731E-02 -4.5348804822E-03 + -4.1699221357E-03 -1.3271758521E-02 -5.9429302190E-03 + -3.8398692161E-03 -1.4303907940E-02 -6.7112012920E-03 + -4.3555282765E-03 -1.4015013351E-02 -5.6591356978E-03 + 5.6736878559E-03 1.3500886891E-02 5.9859580381E-03 + 6.1395916616E-03 1.3919184012E-02 6.1489644191E-03 + 5.8445147624E-03 1.3675140668E-02 7.0943132798E-03 + 5.5114721440E-03 1.3999491924E-02 7.1311757500E-03 + 5.3301638003E-03 1.4385694117E-02 7.2553237535E-03 + 5.2732669952E-03 1.4260671466E-02 6.7716903646E-03 + 4.8346812229E-03 1.2400618333E-02 5.6204869587E-03 + 6.6183959745E-03 1.4173421310E-02 6.2352226160E-03 + 5.2781186780E-03 1.3108717572E-02 6.5799739242E-03 + 1.1023749588E-02 8.1228237445E-03 1.0850125006E-02 + 1.1077881742E-02 8.0741086728E-03 1.1723580549E-02 + 1.1603341860E-02 8.3468793405E-03 1.2043108356E-02 + 1.1558485253E-02 9.9761159411E-03 1.2204512261E-02 + 1.1827988554E-02 1.0577064092E-02 1.4380179517E-02 + 1.0180239270E-02 8.3034904407E-03 1.1456531222E-02 + 1.0891400533E-02 7.9854922221E-03 1.1108455493E-02 + 1.1673170577E-02 8.0261108171E-03 1.1645402935E-02 + 1.1431790040E-02 7.8478608752E-03 1.1964901666E-02 :LATVEC_SCALE: 3.0960368711E+01 3.0960368711E+01 2.0640245807E+01 :STRIO: -6.8169816093E-01 4.5494026187E-02 -9.4160871578E-02 4.5494026187E-02 -6.7735805207E-01 -1.3184820749E-01 -9.4160871578E-02 -1.3184820749E-01 -6.1686298759E-01 :STRESS: - -1.5698232144E+01 -5.1699879860E+00 -3.9283630412E+00 - -5.1699879860E+00 -8.7204962926E+00 -4.6863856334E+00 - -3.9283630412E+00 -4.6863856334E+00 -1.5381945143E+01 + -1.5698232144E+01 -5.1699879859E+00 -3.9283630413E+00 + -5.1699879859E+00 -8.7204962927E+00 -4.6863856334E+00 + -3.9283630413E+00 -4.6863856334E+00 -1.5381945143E+01 :PRESIO: 6.5863973353E-01 :PRES: 1.3266891193E+01 :PRESIG: 6.7738896254E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9945096621E+02 5.4903379174E-01 +:TENST: -3.2422691376E+00 4.2146848511E-08 +:KENST: 4.6157312788E-03 2.5355845671E-06 +:FENST: -3.2468848688E+00 2.5207198207E-06 +:UENST: -3.2459831416E+00 2.1270592070E-06 +:TSENST: -9.0172727517E-04 3.9323430600E-07 +:AVGV: + 4.6231327626E-04 + 3.3406482679E-04 +:MAXV: + 6.9515549163E-04 + 6.4849604728E-04 :MIND: Si - Si: 7.2123694446E+00 Al - Al: 7.2162313571E+00 Si - Al: 4.2552835823E+00 :MDSTEP: 3 -:MDTM: 8.41 +:MDTM: 8.45 +:TWIST: 0 :TEL: 1000 -:TIO: 997.03628394372 +:TIO: 997.036283944656 :TEN: -3.2422706466E+00 :KEN: 4.6045796317E-03 :KENIG: 4.7361390498E-03 :FEN: -3.2468752263E+00 :UEN: -3.2459745223E+00 :TSEN: -9.0070393429E-04 -:NPT_NP_HAMIL: 2.0777043939E-06 +:NPT_NP_HAMIL: 2.0777043864E-06 :R: 1.0815231784E-01 1.2496983723E-01 1.3376918751E-01 5.2688308797E+00 5.2652884334E+00 1.3555856480E-01 @@ -352,106 +382,120 @@ Si - Al: 4.2552835823E+00 1.2853521426E+01 1.8073458037E+01 1.8015873978E+01 1.8005536836E+01 2.3226871187E+01 1.8016577731E+01 :V: - -8.3412963463E-06 5.0084025438E-04 2.9810826557E-04 - 2.2214110994E-05 -8.4346123413E-05 3.5224091127E-04 + -8.3412963460E-06 5.0084025438E-04 2.9810826557E-04 + 2.2214110995E-05 -8.4346123412E-05 3.5224091127E-04 4.4193075114E-04 -2.9008907805E-04 -2.1928872862E-04 - -2.3260903176E-04 -6.9632582013E-05 -3.1691246932E-04 + -2.3260903176E-04 -6.9632582012E-05 -3.1691246932E-04 1.9368826892E-04 3.0527849967E-04 -2.9550886474E-05 -1.2421453225E-04 2.8041337224E-04 -4.7611632199E-05 -5.5370925391E-04 -3.8642197243E-04 1.7770964671E-04 - 2.5429460457E-05 1.1466651868E-04 2.6538393025E-04 + 2.5429460458E-05 1.1466651868E-04 2.6538393025E-04 3.1046019186E-04 -3.0456580324E-04 9.5111532806E-05 - -3.0995839519E-04 2.6580251429E-06 -4.2960275187E-04 - 1.3468296693E-05 3.4797235463E-05 -2.1472470016E-04 - 6.7336012991E-05 -3.0766230569E-04 2.9950442147E-04 + -3.0995839519E-04 2.6580251421E-06 -4.2960275187E-04 + 1.3468296694E-05 3.4797235463E-05 -2.1472470016E-04 + 6.7336012992E-05 -3.0766230569E-04 2.9950442147E-04 3.8009225910E-04 -1.1026152145E-05 2.6166781094E-04 5.4373092321E-04 2.6276381886E-04 -3.7224723062E-05 -4.8269161727E-04 4.1730233468E-04 -2.0801131910E-04 4.2562073771E-05 -5.5937073778E-04 -4.3149596391E-05 - -2.2202552874E-04 4.3402701464E-04 -2.1764760772E-05 + -2.2202552874E-04 4.3402701464E-04 -2.1764760773E-05 -9.8046080119E-05 2.7585042515E-05 -2.9984625603E-04 1.2584962391E-04 1.2299560812E-04 1.4417344350E-04 -1.3871722760E-04 1.7242523355E-05 -5.3432033963E-05 1.9808324873E-04 -2.9772317506E-04 -4.9649653230E-04 - -1.2660513468E-04 -8.6220173784E-05 -1.9557805398E-04 - -5.5740544485E-05 -1.3666727378E-04 1.6504732415E-04 - -2.6169683599E-04 5.9536382023E-05 -1.0412717055E-04 + -1.2660513468E-04 -8.6220173785E-05 -1.9557805398E-04 + -5.5740544484E-05 -1.3666727378E-04 1.6504732415E-04 + -2.6169683599E-04 5.9536382024E-05 -1.0412717055E-04 1.6783599452E-04 2.3476022873E-04 1.5020044311E-04 -5.0807198657E-04 -5.5995359924E-05 2.1793264542E-05 1.9502720201E-04 -2.1136129556E-04 -3.3100956502E-04 2.5813140869E-05 -2.1922991152E-04 3.2478137425E-04 2.8348115402E-04 -1.2845079182E-04 7.5165719136E-05 -1.8267503886E-04 1.6080186295E-04 2.0560898336E-04 - -6.3285270274E-05 -1.6195596144E-05 1.0486352771E-04 + -6.3285270275E-05 -1.6195596144E-05 1.0486352771E-04 -8.2400310886E-05 -3.8467142396E-04 -5.0767861374E-04 1.4451480156E-04 2.9995139407E-04 3.7822007250E-04 - 2.3003674309E-04 -1.8045386407E-06 1.1494865097E-04 - 1.5858473251E-04 2.4841087721E-04 5.2484320807E-05 + 2.3003674309E-04 -1.8045386409E-06 1.1494865097E-04 + 1.5858473251E-04 2.4841087722E-04 5.2484320806E-05 -1.1973209880E-04 1.2378442556E-05 7.3822589122E-05 :F: - -1.2126844999E-02 -8.9774990070E-03 -1.3158970949E-02 - -1.2118256119E-02 -8.5743813780E-03 -1.2982708457E-02 - -1.3356471745E-02 -9.0133476351E-03 -1.2604689618E-02 - -1.1513011968E-02 -8.0409196884E-03 -1.1264045635E-02 - -1.3264451315E-02 -8.9518152547E-03 -1.2585253197E-02 - -1.1916999570E-02 -1.0337343484E-02 -1.3376519948E-02 - -7.6944441489E-03 -7.1017453542E-03 -1.2490211580E-02 - -1.2100018525E-02 -1.0201381887E-02 -1.5346465926E-02 - -1.3389938920E-02 -9.5447861586E-03 -1.3278059192E-02 - -3.3575176360E-03 -1.2647283772E-02 -3.5316031627E-03 - -5.5307971511E-03 -1.3136615062E-02 -4.5134725150E-03 - -5.4533827376E-03 -1.2508408808E-02 -5.9917654920E-03 - -7.1851179923E-03 -1.3449962234E-02 -7.2389046728E-03 - -8.5907516776E-03 -1.6063086807E-02 -7.2246003114E-03 - -3.4582626393E-03 -1.2154435464E-02 -3.6208246423E-03 - -3.8658360480E-03 -1.2366628250E-02 -5.4087338798E-03 - -3.2081416783E-03 -1.4419082601E-02 -6.9093155226E-03 - -4.1271752969E-03 -1.3763026192E-02 -4.9041752554E-03 - 5.6243874043E-03 1.3762245851E-02 5.9117195808E-03 - 6.4761769843E-03 1.4509781972E-02 6.3142749767E-03 - 5.9897713987E-03 1.4103503673E-02 8.1086861237E-03 - 6.0049295026E-03 1.3972364468E-02 7.3428002729E-03 - 5.5660594102E-03 1.4654543862E-02 7.6697900191E-03 - 5.5379813827E-03 1.4487359631E-02 6.6100638189E-03 - 3.9170849717E-03 1.1560639864E-02 5.1907800557E-03 - 7.3822046857E-03 1.5019146096E-02 6.4811747581E-03 - 4.7663811555E-03 1.2947742150E-02 7.0898095897E-03 - 1.0569285915E-02 7.8381462007E-03 9.8509082305E-03 - 1.0587553674E-02 7.6499015164E-03 1.1674950831E-02 - 1.1727925759E-02 8.2786028989E-03 1.2222050589E-02 - 1.2336496089E-02 1.0740560179E-02 1.1707350863E-02 - 1.2851955324E-02 1.1891666829E-02 1.6153276828E-02 - 9.5930005976E-03 7.4208862258E-03 1.0204771160E-02 - 1.0268317979E-02 7.5691768770E-03 1.0360942246E-02 - 1.1728038432E-02 7.5586109672E-03 1.1490286647E-02 - 1.1329869501E-02 7.2868697769E-03 1.2046683365E-02 + -1.2126844999E-02 -8.9774990075E-03 -1.3158970949E-02 + -1.2118256120E-02 -8.5743813768E-03 -1.2982708457E-02 + -1.3356471746E-02 -9.0133476355E-03 -1.2604689617E-02 + -1.1513011965E-02 -8.0409196879E-03 -1.1264045635E-02 + -1.3264451316E-02 -8.9518152550E-03 -1.2585253196E-02 + -1.1916999569E-02 -1.0337343487E-02 -1.3376519949E-02 + -7.6944441470E-03 -7.1017453530E-03 -1.2490211581E-02 + -1.2100018525E-02 -1.0201381890E-02 -1.5346465927E-02 + -1.3389938921E-02 -9.5447861560E-03 -1.3278059190E-02 + -3.3575176352E-03 -1.2647283770E-02 -3.5316031614E-03 + -5.5307971532E-03 -1.3136615062E-02 -4.5134725128E-03 + -5.4533827379E-03 -1.2508408808E-02 -5.9917654934E-03 + -7.1851179922E-03 -1.3449962233E-02 -7.2389046763E-03 + -8.5907516810E-03 -1.6063086809E-02 -7.2246003101E-03 + -3.4582626375E-03 -1.2154435465E-02 -3.6208246418E-03 + -3.8658360465E-03 -1.2366628248E-02 -5.4087338810E-03 + -3.2081416772E-03 -1.4419082605E-02 -6.9093155226E-03 + -4.1271752976E-03 -1.3763026190E-02 -4.9041752546E-03 + 5.6243874046E-03 1.3762245852E-02 5.9117195815E-03 + 6.4761769836E-03 1.4509781972E-02 6.3142749785E-03 + 5.9897713992E-03 1.4103503673E-02 8.1086861233E-03 + 6.0049295054E-03 1.3972364468E-02 7.3428002726E-03 + 5.5660594080E-03 1.4654543859E-02 7.6697900194E-03 + 5.5379813841E-03 1.4487359632E-02 6.6100638190E-03 + 3.9170849714E-03 1.1560639863E-02 5.1907800551E-03 + 7.3822046852E-03 1.5019146099E-02 6.4811747577E-03 + 4.7663811552E-03 1.2947742149E-02 7.0898095897E-03 + 1.0569285914E-02 7.8381462021E-03 9.8509082304E-03 + 1.0587553673E-02 7.6499015149E-03 1.1674950831E-02 + 1.1727925760E-02 8.2786028996E-03 1.2222050589E-02 + 1.2336496090E-02 1.0740560180E-02 1.1707350860E-02 + 1.2851955325E-02 1.1891666827E-02 1.6153276831E-02 + 9.5930005978E-03 7.4208862274E-03 1.0204771158E-02 + 1.0268317979E-02 7.5691768766E-03 1.0360942246E-02 + 1.1728038433E-02 7.5586109686E-03 1.1490286648E-02 + 1.1329869501E-02 7.2868697757E-03 1.2046683366E-02 :LATVEC_SCALE: 3.0961105795E+01 3.0961105795E+01 2.0640737197E+01 :STRIO: -6.8131982890E-01 4.6689146647E-02 -9.4123059658E-02 4.6689146647E-02 -6.7531531607E-01 -1.3117995110E-01 -9.4123059658E-02 -1.3117995110E-01 -6.1669435363E-01 :STRESS: - -1.5695254722E+01 -5.1652006875E+00 -3.9574473360E+00 - -5.1652006875E+00 -8.7116999169E+00 -4.6908065537E+00 + -1.5695254723E+01 -5.1652006875E+00 -3.9574473360E+00 + -5.1652006875E+00 -8.7116999170E+00 -4.6908065537E+00 -3.9574473360E+00 -4.6908065537E+00 -1.5385013549E+01 :PRESIO: 6.5777649953E-01 :PRES: 1.3263989396E+01 :PRESIG: 6.7607551578E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9864607212E+02 1.2233837180E+00 +:TENST: -3.2422696406E+00 7.1152069487E-07 +:KENST: 4.6120140631E-03 5.6499124863E-06 +:FENST: -3.2468816547E+00 4.9899091994E-06 +:UENST: -3.2459802685E+00 4.4187910540E-06 +:TSENST: -9.0138616155E-04 5.7948755521E-07 +:AVGV: + 4.6174659941E-04 + 3.3450263615E-04 +:MAXV: + 6.9820956537E-04 + 6.4226123229E-04 :MIND: Si - Si: 7.2005265945E+00 Al - Al: 7.2082420250E+00 Si - Al: 4.2387322698E+00 :MDSTEP: 4 -:MDTM: 5.86 +:MDTM: 5.94 +:TWIST: 0 :TEL: 1000 -:TIO: 994.932830725498 +:TIO: 994.932830724399 :TEN: -3.2422713562E+00 :KEN: 4.5948653234E-03 :KENIG: 4.7261471898E-03 :FEN: -3.2468662215E+00 :UEN: -3.2459659865E+00 :TSEN: -9.0023500100E-04 -:NPT_NP_HAMIL: 4.4254717588E-06 +:NPT_NP_HAMIL: 4.4254717343E-06 :R: 1.0795336334E-01 1.3321260219E-01 1.3863576711E-01 5.2693214841E+00 5.2640348356E+00 1.4132176212E-01 @@ -494,102 +538,116 @@ Si - Al: 4.2387322698E+00 1.8318100362E-05 -8.7202227688E-05 3.4839339650E-04 4.3805152754E-04 -2.9329158351E-04 -2.2358202696E-04 -2.3656260584E-04 -7.2301584071E-05 -3.2086933088E-04 - 1.8959208589E-04 3.0268758488E-04 -3.3649332874E-05 + 1.8959208589E-04 3.0268758488E-04 -3.3649332873E-05 -1.2819099801E-04 2.7734977516E-04 -5.1983861191E-05 -5.5674732450E-04 -3.8910215537E-04 1.7384791163E-04 2.1542541944E-05 1.1148215617E-04 2.6068584151E-04 3.0643948784E-04 -3.0795452143E-04 9.0912981247E-05 - -3.1135199833E-04 -1.4284667697E-06 -4.3117154705E-04 - 1.1693458580E-05 3.0584473433E-05 -2.1639740150E-04 + -3.1135199833E-04 -1.4284667699E-06 -4.3117154704E-04 + 1.1693458580E-05 3.0584473434E-05 -2.1639740150E-04 6.5639740106E-05 -3.1201230299E-04 2.9786481472E-04 3.7814690717E-04 -1.5385766718E-05 2.5958737451E-04 5.4149372978E-04 2.5783142752E-04 -3.9597583851E-05 -4.8428946137E-04 4.1378727822E-04 -2.0938873657E-04 4.1354467049E-05 -5.6392505058E-04 -4.4941237606E-05 - -2.2328344490E-04 4.2979637155E-04 -2.4020318720E-05 - -9.9477924357E-05 2.3162580842E-05 -3.0172987642E-04 - 1.2786758450E-04 1.2774952785E-04 1.4630631653E-04 + -2.2328344490E-04 4.2979637155E-04 -2.4020318721E-05 + -9.9477924357E-05 2.3162580843E-05 -3.0172987642E-04 + 1.2786758451E-04 1.2774952785E-04 1.4630631653E-04 -1.3667553256E-04 2.2142925391E-05 -5.1360067794E-05 2.0029596744E-04 -2.9327252926E-04 -4.9426098934E-04 -1.2471000054E-04 -8.1603464207E-05 -1.9330120712E-04 -5.3922684474E-05 -1.3187111278E-04 1.6779262078E-04 - -2.6009311180E-04 6.4471270854E-05 -1.0200603917E-04 - 1.6932109007E-04 2.3888427353E-04 1.5209667384E-04 - -5.0609244495E-04 -5.0996317664E-05 2.3996162203E-05 - 1.9682515164E-04 -2.0721379191E-04 -3.2895245846E-04 + -2.6009311180E-04 6.4471270855E-05 -1.0200603917E-04 + 1.6932109008E-04 2.3888427353E-04 1.5209667384E-04 + -5.0609244494E-04 -5.0996317662E-05 2.3996162202E-05 + 1.9682515164E-04 -2.0721379192E-04 -3.2895245846E-04 2.9395887065E-05 -2.1680986203E-04 3.2841947500E-04 2.8732612721E-04 -1.2600387677E-04 7.9169624984E-05 -1.7890955496E-04 1.6374783623E-04 2.0992665441E-04 -5.9196318592E-05 -1.2596957279E-05 1.0890785245E-04 -7.8156878601E-05 -3.8105158370E-04 -5.0274677761E-04 1.4788694865E-04 3.0274699427E-04 3.8203037493E-04 - 2.3372116272E-04 7.4107376140E-07 1.1854986494E-04 - 1.6268940956E-04 2.5120160600E-04 5.6403536418E-05 - -1.1603802593E-04 1.4843140043E-05 7.7950266675E-05 + 2.3372116272E-04 7.4107376102E-07 1.1854986494E-04 + 1.6268940956E-04 2.5120160600E-04 5.6403536417E-05 + -1.1603802593E-04 1.4843140042E-05 7.7950266676E-05 :F: - -1.2217124885E-02 -9.3029068634E-03 -1.3542401942E-02 - -1.2190428800E-02 -8.6935534802E-03 -1.3288306814E-02 - -1.4006861034E-02 -9.3176511110E-03 -1.2764667186E-02 - -1.1220489290E-02 -7.9325735350E-03 -1.0727374394E-02 - -1.3847794885E-02 -9.2925489012E-03 -1.2715734931E-02 - -1.1793091538E-02 -1.1310639135E-02 -1.3914099944E-02 - -5.9285865955E-03 -6.0733882269E-03 -1.2165367741E-02 - -1.2541021124E-02 -1.0738463070E-02 -1.6383325407E-02 - -1.4412760213E-02 -9.6920086756E-03 -1.3298781753E-02 - -2.4212000370E-03 -1.2312376644E-02 -2.5041386658E-03 - -5.6788834926E-03 -1.3009391890E-02 -3.9823929454E-03 - -5.5072371531E-03 -1.2025097831E-02 -6.2373067075E-03 - -8.0887929405E-03 -1.3526285888E-02 -8.0801409875E-03 - -1.0263562157E-02 -1.7478982270E-02 -8.1393697427E-03 - -2.4772218224E-03 -1.1559345115E-02 -2.7068179374E-03 - -3.5752466431E-03 -1.1454104196E-02 -4.8738061367E-03 - -2.5873713478E-03 -1.4509723096E-02 -7.0846949867E-03 - -3.8977005017E-03 -1.3498613209E-02 -4.1367748230E-03 - 5.5577097749E-03 1.4017492757E-02 5.8280749171E-03 - 6.8049313130E-03 1.5088068929E-02 6.4724006706E-03 - 6.1417941986E-03 1.4520444939E-02 9.0998219539E-03 - 6.4800728239E-03 1.3939079752E-02 7.5441474390E-03 - 5.7970706572E-03 1.4909055650E-02 8.0775071928E-03 - 5.7962577138E-03 1.4699854738E-02 6.4297138211E-03 - 3.0136452383E-03 1.0722310531E-02 4.7818559937E-03 - 8.1449373755E-03 1.5858868378E-02 6.7320236659E-03 - 4.2306270330E-03 1.2758277809E-02 7.6051554599E-03 - 1.0101321961E-02 7.5555099120E-03 8.8420964071E-03 - 1.0082340154E-02 7.2194680250E-03 1.1620655485E-02 - 1.1839158526E-02 8.2034692874E-03 1.2380824267E-02 - 1.3099889961E-02 1.1490768857E-02 1.1202490869E-02 - 1.3924988639E-02 1.3224600303E-02 1.7939900774E-02 - 9.0089826694E-03 6.5523503422E-03 8.9469578177E-03 - 9.6481259772E-03 7.1580139044E-03 9.6155577593E-03 - 1.1770155385E-02 7.0865838229E-03 1.1318748714E-02 - 1.1213365058E-02 6.7234352008E-03 1.2107569840E-02 + -1.2217124885E-02 -9.3029068647E-03 -1.3542401942E-02 + -1.2190428799E-02 -8.6935534807E-03 -1.3288306815E-02 + -1.4006861034E-02 -9.3176511111E-03 -1.2764667187E-02 + -1.1220489291E-02 -7.9325735367E-03 -1.0727374393E-02 + -1.3847794884E-02 -9.2925489013E-03 -1.2715734930E-02 + -1.1793091538E-02 -1.1310639134E-02 -1.3914099944E-02 + -5.9285865957E-03 -6.0733882270E-03 -1.2165367740E-02 + -1.2541021125E-02 -1.0738463071E-02 -1.6383325408E-02 + -1.4412760213E-02 -9.6920086743E-03 -1.3298781754E-02 + -2.4212000380E-03 -1.2312376645E-02 -2.5041386660E-03 + -5.6788834924E-03 -1.3009391890E-02 -3.9823929460E-03 + -5.5072371517E-03 -1.2025097831E-02 -6.2373067083E-03 + -8.0887929411E-03 -1.3526285889E-02 -8.0801409871E-03 + -1.0263562157E-02 -1.7478982270E-02 -8.1393697432E-03 + -2.4772218217E-03 -1.1559345115E-02 -2.7068179380E-03 + -3.5752466445E-03 -1.1454104196E-02 -4.8738061357E-03 + -2.5873713480E-03 -1.4509723096E-02 -7.0846949862E-03 + -3.8977005010E-03 -1.3498613209E-02 -4.1367748228E-03 + 5.5577097745E-03 1.4017492756E-02 5.8280749176E-03 + 6.8049313136E-03 1.5088068930E-02 6.4724006706E-03 + 6.1417941992E-03 1.4520444939E-02 9.0998219536E-03 + 6.4800728236E-03 1.3939079753E-02 7.5441474395E-03 + 5.7970706570E-03 1.4909055650E-02 8.0775071925E-03 + 5.7962577142E-03 1.4699854738E-02 6.4297138208E-03 + 3.0136452378E-03 1.0722310531E-02 4.7818559941E-03 + 8.1449373758E-03 1.5858868378E-02 6.7320236660E-03 + 4.2306270328E-03 1.2758277810E-02 7.6051554598E-03 + 1.0101321961E-02 7.5555099119E-03 8.8420964071E-03 + 1.0082340154E-02 7.2194680252E-03 1.1620655484E-02 + 1.1839158527E-02 8.2034692877E-03 1.2380824266E-02 + 1.3099889960E-02 1.1490768856E-02 1.1202490869E-02 + 1.3924988640E-02 1.3224600304E-02 1.7939900774E-02 + 9.0089826698E-03 6.5523503428E-03 8.9469578176E-03 + 9.6481259766E-03 7.1580139046E-03 9.6155577599E-03 + 1.1770155384E-02 7.0865838232E-03 1.1318748714E-02 + 1.1213365058E-02 6.7234352015E-03 1.2107569840E-02 :LATVEC_SCALE: 3.0962209575E+01 3.0962209575E+01 2.0641473050E+01 :STRIO: -6.8092321939E-01 4.8128149206E-02 -9.3986186722E-02 4.8128149206E-02 -6.7385198682E-01 -1.3051758611E-01 -9.3986186722E-02 -1.3051758611E-01 -6.1665388589E-01 :STRESS: - -1.5688194542E+01 -5.1562067585E+00 -3.9809197979E+00 - -5.1562067585E+00 -8.7028425406E+00 -4.6917019105E+00 + -1.5688194542E+01 -5.1562067584E+00 -3.9809197979E+00 + -5.1562067584E+00 -8.7028425407E+00 -4.6917019105E+00 -3.9809197979E+00 -4.6917019105E+00 -1.5385092662E+01 :PRESIO: 6.5714303070E-01 :PRES: 1.3258709915E+01 :PRESIG: 6.7457704570E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9771776177E+02 1.9255599454E+00 +:TENST: -3.2422700695E+00 9.6662490012E-07 +:KENST: 4.6077268782E-03 8.8927496893E-06 +:FENST: -3.2468777964E+00 7.9581687840E-06 +:UENST: -3.2459766980E+00 7.2724994697E-06 +:TSENST: -9.0109837141E-04 7.0733574689E-07 +:AVGV: + 4.6125048154E-04 + 3.3502799563E-04 +:MAXV: + 7.0113562670E-04 + 6.3565960192E-04 :MIND: Si - Si: 7.1888431156E+00 Al - Al: 7.2004046644E+00 Si - Al: 4.2224503159E+00 :MDSTEP: 5 -:MDTM: 6.43 +:MDTM: 6.51 +:TWIST: 0 :TEL: 1000 -:TIO: 993.219787502013 +:TIO: 993.219787499298 :TEN: -3.2422683857E+00 :KEN: 4.5869540327E-03 :KENIG: 4.7180098622E-03 :FEN: -3.2468553397E+00 :UEN: -3.2459554076E+00 :TSEN: -8.9993206065E-04 -:NPT_NP_HAMIL: 6.8443782976E-06 +:NPT_NP_HAMIL: 6.8443782862E-06 :R: 1.0769006125E-01 1.4141927477E-01 1.4343870080E-01 5.2698091615E+00 5.2627943865E+00 1.4702401828E-01 @@ -628,106 +686,120 @@ Si - Al: 4.2224503159E+00 1.2860036105E+01 1.8083308146E+01 1.8019298722E+01 1.8003255576E+01 2.3229328163E+01 1.8020719712E+01 :V: - -1.6246865834E-05 4.9635571120E-04 2.9031688865E-04 - 1.4407444991E-05 -9.0178329949E-05 3.4474384194E-04 + -1.6246865833E-05 4.9635571120E-04 2.9031688865E-04 + 1.4407444992E-05 -9.0178329949E-05 3.4474384194E-04 4.3433687276E-04 -2.9685449399E-04 -2.2813022843E-04 -2.4063534608E-04 -7.5003605512E-05 -3.2493993066E-04 1.8546493597E-04 3.0024572019E-04 -3.7827022225E-05 -1.3224666267E-04 2.7420753448E-04 -5.6583582975E-05 -5.5970549603E-04 -3.9179412709E-04 1.7023580016E-04 1.7524455033E-05 1.0821533479E-04 2.5587094510E-04 - 3.0234771240E-04 -3.1166595659E-04 8.6779221865E-05 - -3.1271692061E-04 -5.4154593042E-06 -4.3278705778E-04 - 9.8775896439E-06 2.6431704992E-05 -2.1809021407E-04 - 6.3980154966E-05 -3.1648631080E-04 2.9640263035E-04 + 3.0234771240E-04 -3.1166595658E-04 8.6779221865E-05 + -3.1271692061E-04 -5.4154593049E-06 -4.3278705778E-04 + 9.8775896440E-06 2.6431704992E-05 -2.1809021407E-04 + 6.3980154967E-05 -3.1648631080E-04 2.9640263035E-04 3.7623549344E-04 -1.9791647878E-05 2.5745736427E-04 - 5.3918358510E-04 2.5265664271E-04 -4.2305454252E-05 + 5.3918358510E-04 2.5265664271E-04 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-5.0429394431E-04 -4.5749588889E-05 2.6308611460E-05 1.9861775970E-04 -2.0330319546E-04 -3.2700499134E-04 3.2853346303E-05 -2.1466970428E-04 3.3201116435E-04 2.9125884764E-04 -1.2380734284E-04 8.3231808755E-05 -1.7525570306E-04 1.6681690274E-04 2.1448906991E-04 -5.4894246639E-05 -8.7498885400E-06 1.1288471286E-04 - -7.3612284096E-05 -3.7730853160E-04 -4.9764265846E-04 + -7.3612284095E-05 -3.7730853160E-04 -4.9764265846E-04 1.5119772882E-04 3.0551945688E-04 3.8575749838E-04 - 2.3740751976E-04 3.1535889044E-06 1.2201018242E-04 + 2.3740751976E-04 3.1535889041E-06 1.2201018242E-04 1.6695791502E-04 2.5405776665E-04 6.0321511766E-05 - -1.1247756320E-04 1.7135604114E-05 8.2174187426E-05 + -1.1247756320E-04 1.7135604113E-05 8.2174187426E-05 :F: - -1.2297921840E-02 -9.6228935699E-03 -1.3902385904E-02 - -1.2242823358E-02 -8.8004526960E-03 -1.3580984522E-02 - -1.4643176744E-02 -9.6177113249E-03 -1.2911441097E-02 - -1.0912690924E-02 -7.8216815109E-03 -1.0174801454E-02 - -1.4413879273E-02 -9.6238325925E-03 -1.2837247789E-02 - -1.1663040779E-02 -1.2265592172E-02 -1.4422840572E-02 - -4.1571958528E-03 -5.0373251485E-03 -1.1877655361E-02 - -1.2976045060E-02 -1.1273769217E-02 -1.7411261003E-02 - -1.5421049709E-02 -9.8271068312E-03 -1.3295196493E-02 - -1.4789174313E-03 -1.1991835116E-02 -1.4684934152E-03 - -5.8183903949E-03 -1.2869773935E-02 -3.4500410872E-03 - -5.5467611428E-03 -1.1530319603E-02 -6.4773396326E-03 - -8.9793197219E-03 -1.3602005099E-02 -8.9095324522E-03 + -1.2297921841E-02 -9.6228935698E-03 -1.3902385902E-02 + -1.2242823358E-02 -8.8004526965E-03 -1.3580984522E-02 + -1.4643176743E-02 -9.6177113241E-03 -1.2911441098E-02 + -1.0912690925E-02 -7.8216815123E-03 -1.0174801454E-02 + -1.4413879273E-02 -9.6238325933E-03 -1.2837247790E-02 + -1.1663040778E-02 -1.2265592171E-02 -1.4422840573E-02 + -4.1571958537E-03 -5.0373251496E-03 -1.1877655361E-02 + -1.2976045060E-02 -1.1273769216E-02 -1.7411261002E-02 + -1.5421049708E-02 -9.8271068310E-03 -1.3295196494E-02 + 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7.2768120369E-03 7.8241522313E-03 - 9.5626127061E-03 6.7830880118E-03 1.1560942826E-02 - 1.1937766896E-02 8.1221017863E-03 1.2520263652E-02 - 1.3847305279E-02 1.2226065371E-02 1.0688132844E-02 - 1.5044441303E-02 1.4575546657E-02 1.9738658210E-02 - 8.4290532361E-03 5.6990533380E-03 7.6845671124E-03 - 9.0325130565E-03 6.7538623196E-03 8.8739766947E-03 - 1.1799831704E-02 6.6107188613E-03 1.1130782637E-02 - 1.1083287240E-02 6.1575526560E-03 1.2147976546E-02 + -1.5040256471E-03 -1.0979975966E-02 -1.7944044055E-03 + -3.3006590547E-03 -1.0534972561E-02 -4.3394720405E-03 + -1.9771684081E-03 -1.4577423492E-02 -7.2371405086E-03 + -3.6676232981E-03 -1.3222692324E-02 -3.3574026752E-03 + 5.4734910615E-03 1.4265762547E-02 5.7354667198E-03 + 7.1257411763E-03 1.5653532861E-02 6.6228339854E-03 + 6.2993518847E-03 1.4925133843E-02 1.0066791673E-02 + 6.9374105100E-03 1.3899942307E-02 7.7357063939E-03 + 6.0223105134E-03 1.5148995348E-02 8.4765838434E-03 + 6.0476208977E-03 1.4897368164E-02 6.2301959829E-03 + 2.1262285048E-03 9.8871795897E-03 4.3955123841E-03 + 8.9057430701E-03 1.6691608862E-02 6.9862770381E-03 + 3.6695718330E-03 1.2539203790E-02 8.1267114377E-03 + 9.6210719078E-03 7.2768120363E-03 7.8241522319E-03 + 9.5626127066E-03 6.7830880121E-03 1.1560942826E-02 + 1.1937766896E-02 8.1221017867E-03 1.2520263651E-02 + 1.3847305278E-02 1.2226065370E-02 1.0688132845E-02 + 1.5044441304E-02 1.4575546657E-02 1.9738658209E-02 + 8.4290532367E-03 5.6990533383E-03 7.6845671118E-03 + 9.0325130553E-03 6.7538623193E-03 8.8739766953E-03 + 1.1799831704E-02 6.6107188617E-03 1.1130782637E-02 + 1.1083287240E-02 6.1575526566E-03 1.2147976546E-02 :LATVEC_SCALE: 3.0963676503E+01 3.0963676503E+01 2.0642451002E+01 :STRIO: -6.8084449711E-01 4.9837419669E-02 -9.3798158111E-02 4.9837419669E-02 -6.7329989692E-01 -1.2993073708E-01 - -9.3798158111E-02 -1.2993073708E-01 -6.1704661536E-01 + -9.3798158111E-02 -1.2993073708E-01 -6.1704661535E-01 :STRESS: -1.5677094184E+01 -5.1429907041E+00 -3.9987766270E+00 - -5.1429907041E+00 -8.6938971868E+00 -4.6890775742E+00 - -3.9987766270E+00 -4.6890775742E+00 -1.5382210650E+01 + -5.1429907041E+00 -8.6938971869E+00 -4.6890775742E+00 + -3.9987766270E+00 -4.6890775742E+00 -1.5382210651E+01 :PRESIO: 6.5706366979E-01 -:PRES: 1.3251067340E+01 +:PRES: 1.3251067341E+01 :PRESIG: 6.7331987451E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9681816692E+02 2.4906441920E+00 +:TENST: -3.2422697327E+00 1.0966282781E-06 +:KENST: 4.6035723091E-03 1.1502459540E-05 +:FENST: -3.2468733050E+00 1.1460998335E-05 +:UENST: -3.2459724399E+00 1.0716079705E-05 +:TSENST: -9.0086510926E-04 7.8606870835E-07 +:AVGV: + 4.6093881494E-04 + 3.3572716790E-04 +:MAXV: + 7.0409737108E-04 + 6.2883122688E-04 :MIND: Si - Si: 7.1773183685E+00 Al - Al: 7.1927210421E+00 Si - Al: 4.2064505946E+00 :MDSTEP: 6 -:MDTM: 5.94 +:MDTM: 5.96 +:TWIST: 0 :TEL: 1000 -:TIO: 992.390059402004 +:TIO: 992.390059398623 :TEN: -3.2422594031E+00 :KEN: 4.5831221269E-03 -:KENIG: 4.7140684734E-03 +:KENIG: 4.7140684733E-03 :FEN: -3.2468425253E+00 :UEN: -3.2459427308E+00 :TSEN: -8.9979442651E-04 -:NPT_NP_HAMIL: 9.3338825382E-06 +:NPT_NP_HAMIL: 9.3338825992E-06 :R: 1.0736157946E-01 1.4959575530E-01 1.4818041989E-01 5.2702927636E+00 5.2615640542E+00 1.5266897469E-01 @@ -767,105 +839,119 @@ Si - Al: 4.2064505946E+00 1.8002515427E+01 2.3231014899E+01 1.8023209941E+01 :V: -2.0276288468E-05 4.9464274423E-04 2.8663492201E-04 - 1.0482580066E-05 -9.3284001096E-05 3.4131993685E-04 + 1.0482580067E-05 -9.3284001095E-05 3.4131993685E-04 4.3082233704E-04 -3.0080950257E-04 -2.3295772390E-04 - -2.4485079161E-04 -7.7749315125E-05 -3.2915483248E-04 - 1.8132069931E-04 2.9797772101E-04 -4.2092182820E-05 - -1.3639856233E-04 2.7101017996E-04 -6.1415394743E-05 + -2.4485079161E-04 -7.7749315126E-05 -3.2915483247E-04 + 1.8132069931E-04 2.9797772101E-04 -4.2092182819E-05 + -1.3639856233E-04 2.7101017997E-04 -6.1415394743E-05 -5.6263528417E-04 -3.9453403740E-04 1.6687000325E-04 1.3370906482E-05 1.0486971023E-04 2.5095496984E-04 - 2.9820786078E-04 -3.1573068780E-04 8.2718193815E-05 - -3.1408053143E-04 -9.3150979022E-06 -4.3448692944E-04 - 8.0208733928E-06 2.2337774679E-05 -2.1982463235E-04 - 6.2364460802E-05 -3.2111637116E-04 2.9514295267E-04 - 3.7439120989E-04 -2.4253507968E-05 2.5529970310E-04 - 5.3683323187E-04 2.4724476397E-04 -4.5372054029E-05 + 2.9820786078E-04 -3.1573068780E-04 8.2718193814E-05 + -3.1408053143E-04 -9.3150979028E-06 -4.3448692944E-04 + 8.0208733928E-06 2.2337774680E-05 -2.1982463235E-04 + 6.2364460803E-05 -3.2111637116E-04 2.9514295267E-04 + 3.7439120989E-04 -2.4253507969E-05 2.5529970310E-04 + 5.3683323187E-04 2.4724476397E-04 -4.5372054030E-05 -4.8785734271E-04 4.0842483911E-04 -2.1183278612E-04 - 3.9319524973E-05 -5.7370573784E-04 -4.8139776359E-05 + 3.9319524972E-05 -5.7370573784E-04 -4.8139776358E-05 -2.2581325511E-04 4.2238648116E-04 -2.8776570624E-05 - -1.0239847232E-04 1.4607912823E-05 -3.0557837591E-04 + -1.0239847232E-04 1.4607912824E-05 -3.0557837591E-04 1.3219158562E-04 1.3789512054E-04 1.5089666200E-04 -1.3261684376E-04 3.2621574016E-05 -4.7182174532E-05 2.0543623242E-04 -2.8471408455E-04 -4.9011659554E-04 -1.2076829277E-04 -7.2591938058E-05 -1.8905336942E-04 - -5.0187439556E-05 -1.2234711757E-04 1.7416804425E-04 - -2.5731888187E-04 7.4762827787E-05 -9.8213053056E-05 + -5.0187439555E-05 -1.2234711757E-04 1.7416804425E-04 + -2.5731888187E-04 7.4762827788E-05 -9.8213053055E-05 1.7185201584E-04 2.4696293316E-04 1.5590904451E-04 - -5.0271769832E-04 -4.0251142322E-05 2.8738570255E-05 + -5.0271769832E-04 -4.0251142321E-05 2.8738570254E-05 2.0041683920E-04 -1.9965046729E-04 -3.2518991918E-04 3.6190183291E-05 -2.1282343191E-04 3.3558835475E-04 2.9530691486E-04 -1.2187051930E-04 8.7365209260E-05 -1.7172642269E-04 1.7002727381E-04 2.1931720343E-04 - -5.0380671941E-05 -4.6524155317E-06 1.1680770873E-04 + -5.0380671942E-05 -4.6524155321E-06 1.1680770873E-04 -6.8748021786E-05 -3.7346141775E-04 -4.9239509882E-04 1.5446741243E-04 3.0830519849E-04 3.8943965529E-04 - 2.4112452799E-04 5.4396875352E-06 1.2534731787E-04 + 2.4112452799E-04 5.4396875348E-06 1.2534731787E-04 1.7140869342E-04 2.5700532411E-04 6.4245071142E-05 -1.0905880714E-04 1.9260197254E-05 8.6502524568E-05 :F: - -1.2368005292E-02 -9.9370589182E-03 -1.4238023063E-02 - -1.2275428545E-02 -8.8937130808E-03 -1.3859802166E-02 - -1.5264744911E-02 -9.9122087047E-03 -1.3043917086E-02 - -1.0590390751E-02 -7.7084237926E-03 -9.6073152779E-03 - -1.4961922897E-02 -9.9450533045E-03 -1.2948980190E-02 + -1.2368005292E-02 -9.9370589185E-03 -1.4238023063E-02 + -1.2275428545E-02 -8.8937130807E-03 -1.3859802166E-02 + -1.5264744911E-02 -9.9122087051E-03 -1.3043917086E-02 + -1.0590390751E-02 -7.7084237928E-03 -9.6073152777E-03 + -1.4961922897E-02 -9.9450533046E-03 -1.2948980190E-02 -1.1525130539E-02 -1.3202338589E-02 -1.4902591829E-02 - -2.3820601457E-03 -3.9946955232E-03 -1.1628854026E-02 + -2.3820601459E-03 -3.9946955235E-03 -1.1628854026E-02 -1.3403378903E-02 -1.1806176653E-02 -1.8428888981E-02 - -1.6413659974E-02 -9.9484559845E-03 -1.3267183689E-02 - -5.3226447356E-04 -1.1687347905E-02 -4.2629777553E-04 - -5.9499694145E-03 -1.2718039931E-02 -2.9166359113E-03 - -5.5723937294E-03 -1.1023475711E-02 -6.7123533947E-03 - -9.8553454895E-03 -1.3676606207E-02 -9.7249642342E-03 + -1.6413659974E-02 -9.9484559842E-03 -1.3267183689E-02 + -5.3226447363E-04 -1.1687347905E-02 -4.2629777536E-04 + -5.9499694142E-03 -1.2718039932E-02 -2.9166359116E-03 + -5.5723937293E-03 -1.1023475711E-02 -6.7123533948E-03 + -9.8553454897E-03 -1.3676606208E-02 -9.7249642340E-03 -1.3691188560E-02 -2.0366504289E-02 -1.0096419489E-02 - -5.4012047749E-04 -1.0417500485E-02 -8.8543248702E-04 - -3.0431324179E-03 -9.6098678410E-03 -3.8063519798E-03 - -1.3774392860E-03 -1.4623094589E-02 -7.3676581730E-03 - -3.4380798233E-03 -1.2935254135E-02 -2.5671419016E-03 - 5.3708754153E-03 1.4506107556E-02 5.6338390497E-03 - 7.4379041633E-03 1.6205526595E-02 6.7648657493E-03 - 6.4611645308E-03 1.5317101005E-02 1.1009241302E-02 - 7.3763417031E-03 1.3855170397E-02 7.9173539749E-03 + -5.4012047746E-04 -1.0417500485E-02 -8.8543248707E-04 + -3.0431324182E-03 -9.6098678411E-03 -3.8063519797E-03 + -1.3774392859E-03 -1.4623094588E-02 -7.3676581729E-03 + -3.4380798234E-03 -1.2935254134E-02 -2.5671419015E-03 + 5.3708754154E-03 1.4506107556E-02 5.6338390497E-03 + 7.4379041635E-03 1.6205526595E-02 6.7648657493E-03 + 6.4611645309E-03 1.5317101004E-02 1.1009241302E-02 + 7.3763417031E-03 1.3855170397E-02 7.9173539751E-03 6.2413035440E-03 1.5374073688E-02 8.8658143690E-03 - 6.2920470342E-03 1.5078809113E-02 6.0105114788E-03 - 1.2565210008E-03 9.0561451304E-03 4.0336483882E-03 - 9.6632307581E-03 1.7515079233E-02 7.2427447174E-03 - 3.0830468216E-03 1.2289516481E-02 8.6537775268E-03 - 9.1297314583E-03 7.0034210688E-03 6.7984875532E-03 - 9.0287926512E-03 6.3414119190E-03 1.1496719402E-02 - 1.2023936711E-02 8.0345703824E-03 1.2640231044E-02 - 1.4578256024E-02 1.2945649445E-02 1.0163098702E-02 + 6.2920470341E-03 1.5078809113E-02 6.0105114789E-03 + 1.2565210009E-03 9.0561451304E-03 4.0336483882E-03 + 9.6632307581E-03 1.7515079234E-02 7.2427447172E-03 + 3.0830468215E-03 1.2289516481E-02 8.6537775267E-03 + 9.1297314583E-03 7.0034210690E-03 6.7984875531E-03 + 9.0287926513E-03 6.3414119189E-03 1.1496719402E-02 + 1.2023936711E-02 8.0345703823E-03 1.2640231044E-02 + 1.4578256023E-02 1.2945649445E-02 1.0163098702E-02 1.6206311708E-02 1.5942242347E-02 2.1547299521E-02 - 7.8551858160E-03 4.8623134519E-03 6.4186891497E-03 - 8.4221488087E-03 6.3573880113E-03 8.1374615347E-03 - 1.1817102159E-02 6.1310447441E-03 1.0926709486E-02 - 1.0940755322E-02 5.5902450748E-03 1.2168318705E-02 + 7.8551858159E-03 4.8623134523E-03 6.4186891498E-03 + 8.4221488087E-03 6.3573880114E-03 8.1374615349E-03 + 1.1817102159E-02 6.1310447443E-03 1.0926709486E-02 + 1.0940755322E-02 5.5902450746E-03 1.2168318705E-02 :LATVEC_SCALE: 3.0965500904E+01 3.0965500904E+01 2.0643667270E+01 :STRIO: - -6.8120765568E-01 5.1829004740E-02 -9.3578608539E-02 + -6.8120765568E-01 5.1829004740E-02 -9.3578608538E-02 5.1829004740E-02 -6.7378273038E-01 -1.2944925858E-01 - -9.3578608539E-02 -1.2944925858E-01 -6.1798643106E-01 + -9.3578608538E-02 -1.2944925858E-01 -6.1798643106E-01 :STRESS: -1.5662025503E+01 -5.1255249913E+00 -4.0109832515E+00 -5.1255249913E+00 -8.6848768942E+00 -4.6829256963E+00 -4.0109832515E+00 -4.6829256963E+00 -1.5376434945E+01 :PRESIO: 6.5765893904E-01 -:PRES: 1.3241112447E+01 -:PRESIG: 6.7263848432E-01 +:PRES: 1.3241112448E+01 +:PRESIG: 6.7263848431E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9608014900E+02 2.8094084772E+00 +:TENST: -3.2422680111E+00 3.9774657776E-06 +:KENST: 4.6001639454E-03 1.2974598076E-05 +:FENST: -3.2468681751E+00 1.5525494033E-05 +:UENST: -3.2459674884E+00 1.4774499445E-05 +:TSENST: -9.0068666213E-04 8.2105839793E-07 +:AVGV: + 4.6085343294E-04 + 3.3663458794E-04 +:MAXV: + 7.0715003192E-04 + 6.2181400305E-04 :MIND: Si - Si: 7.1659493075E+00 Al - Al: 7.1851914980E+00 Si - Al: 4.1907439304E+00 :MDSTEP: 7 -:MDTM: 6.40 +:MDTM: 6.43 +:TWIST: 0 :TEL: 1000 -:TIO: 992.628063913259 +:TIO: 992.628063912673 :TEN: -3.2422435565E+00 :KEN: 4.5842212952E-03 :KENIG: 4.7151990465E-03 :FEN: -3.2468277778E+00 :UEN: -3.2459279585E+00 :TSEN: -8.9981938374E-04 -:NPT_NP_HAMIL: 1.1956871010E-05 +:NPT_NP_HAMIL: 1.1956871049E-05 :R: 1.0696701679E-01 1.5774784798E-01 1.5286332525E-01 5.2707707948E+00 5.2603404640E+00 1.5826018767E-01 @@ -905,109 +991,123 @@ Si - Al: 4.1907439304E+00 1.8002033634E+01 2.3232996288E+01 1.8025976310E+01 :V: -2.4360643759E-05 4.9324500433E-04 2.8307591617E-04 - 6.5416463465E-06 -9.6511204135E-05 3.3808517237E-04 + 6.5416463467E-06 -9.6511204135E-05 3.3808517237E-04 4.2746210126E-04 -3.0513204649E-04 -2.3804536759E-04 -2.4918687432E-04 -8.0534981125E-05 -3.3348304292E-04 1.7713871444E-04 2.9585227858E-04 -4.6445320904E-05 - -1.4063781210E-04 2.6772932472E-04 -6.6473121480E-05 + -1.4063781210E-04 2.6772932472E-04 -6.6473121481E-05 -5.6548198257E-04 -3.9728374249E-04 1.6371528906E-04 - 9.0749507766E-06 1.0142891239E-04 2.4590576978E-04 + 9.0749507770E-06 1.0142891239E-04 2.4590576978E-04 2.9398620287E-04 -3.2011999770E-04 7.8722077243E-05 - -3.1541111267E-04 -1.3138375906E-05 -4.3622709983E-04 - 6.1215201456E-06 1.8297060852E-05 -2.2158068054E-04 - 6.0787880897E-05 -3.2587404998E-04 2.9405507055E-04 - 3.7257658913E-04 -2.8776764035E-05 2.5308825622E-04 - 5.3437399475E-04 2.4155372682E-04 -4.8812510629E-05 + -3.1541111267E-04 -1.3138375907E-05 -4.3622709983E-04 + 6.1215201457E-06 1.8297060852E-05 -2.2158068054E-04 + 6.0787880898E-05 -3.2587404998E-04 2.9405507055E-04 + 3.7257658913E-04 -2.8776764036E-05 2.5308825623E-04 + 5.3437399475E-04 2.4155372682E-04 -4.8812510630E-05 -4.8983119197E-04 4.0655345595E-04 -2.1290087024E-04 - 3.8477941318E-05 -5.7893644354E-04 -4.9551254422E-05 - -2.2709238988E-04 4.1920315934E-04 -3.1271199258E-05 - -1.0389061358E-04 1.0468279836E-05 -3.0753729834E-04 + 3.8477941317E-05 -5.7893644354E-04 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-1.6830204153E-04 1.7336547955E-04 2.2439134796E-04 - -4.5646915890E-05 -3.0098972204E-07 1.2066797546E-04 + -4.5646915891E-05 -3.0098972246E-07 1.2066797546E-04 -6.3532590599E-05 -3.6945858714E-04 -4.8693932399E-04 1.5768771412E-04 3.1108274451E-04 3.9304155429E-04 - 2.4485566222E-04 7.6050788248E-06 1.2855550823E-04 + 2.4485566222E-04 7.6050788244E-06 1.2855550823E-04 1.7602842831E-04 2.6002186593E-04 6.8169222184E-05 - -1.0576889372E-04 2.1217668713E-05 9.0927727364E-05 + -1.0576889372E-04 2.1217668712E-05 9.0927727365E-05 :F: - -1.2425886420E-02 -1.0245773235E-02 -1.4549582707E-02 - -1.2286599393E-02 -8.9728876013E-03 -1.4125143966E-02 + -1.2425886420E-02 -1.0245773235E-02 -1.4549582708E-02 + -1.2286599393E-02 -8.9728876016E-03 -1.4125143966E-02 -1.5871355400E-02 -1.0199704656E-02 -1.3161128785E-02 - -1.0253885148E-02 -7.5935325086E-03 -9.0240797008E-03 - -1.5491195034E-02 -1.0254968398E-02 -1.3049514437E-02 + -1.0253885148E-02 -7.5935325087E-03 -9.0240797011E-03 + -1.5491195034E-02 -1.0254968397E-02 -1.3049514437E-02 -1.1378782749E-02 -1.4121497773E-02 -1.5352305945E-02 - -6.0393944738E-04 -2.9454067652E-03 -1.1421080690E-02 + -6.0393944753E-04 -2.9454067652E-03 -1.1421080690E-02 -1.3822174782E-02 -1.2334164029E-02 -1.9434980199E-02 -1.7391243751E-02 -1.0055595609E-02 -1.3214155175E-02 - 4.1779122316E-04 -1.1400409405E-02 6.2065450779E-04 - -6.0741037754E-03 -1.2555884206E-02 -2.3829697231E-03 - -5.5834944565E-03 -1.0504924654E-02 -6.9426429072E-03 + 4.1779122327E-04 -1.1400409405E-02 6.2065450766E-04 + -6.0741037751E-03 -1.2555884207E-02 -2.3829697231E-03 + -5.5834944567E-03 -1.0504924654E-02 -6.9426429072E-03 -1.0716417352E-02 -1.3749104269E-02 -1.0525977701E-02 -1.5439567281E-02 -2.1832703416E-02 -1.1131773550E-02 - 4.1354605397E-04 -9.8733365038E-03 1.8358745276E-05 - -2.8044858594E-03 -8.6792928793E-03 -3.2747646834E-03 - -7.8803119543E-04 -1.4648029177E-02 -7.4765316155E-03 + 4.1354605386E-04 -9.8733365039E-03 1.8358745115E-05 + -2.8044858594E-03 -8.6792928792E-03 -3.2747646837E-03 + -7.8803119558E-04 -1.4648029177E-02 -7.4765316155E-03 -3.2098489879E-03 -1.2636710530E-02 -1.7660277290E-03 - 5.2503378155E-03 1.4737455902E-02 5.5234610499E-03 - 7.7415364744E-03 1.6742846950E-02 6.8973791952E-03 - 6.6255867612E-03 1.5695630316E-02 1.1926670206E-02 - 7.7964771349E-03 1.3805179252E-02 8.0896655390E-03 - 6.4529582035E-03 1.5584957539E-02 9.2438621871E-03 - 6.5288867830E-03 1.5243708217E-02 5.7704691937E-03 - 4.0555887285E-04 8.2306464223E-03 3.6970605389E-03 + 5.2503378155E-03 1.4737455902E-02 5.5234610498E-03 + 7.7415364744E-03 1.6742846950E-02 6.8973791953E-03 + 6.6255867614E-03 1.5695630316E-02 1.1926670206E-02 + 7.7964771351E-03 1.3805179252E-02 8.0896655390E-03 + 6.4529582037E-03 1.5584957539E-02 9.2438621874E-03 + 6.5288867830E-03 1.5243708217E-02 5.7704691936E-03 + 4.0555887309E-04 8.2306464226E-03 3.6970605390E-03 1.0415964615E-02 1.8328651903E-02 7.4997362139E-03 - 2.4704303205E-03 1.2007378196E-02 9.1862511457E-03 - 8.6287626406E-03 6.7366618506E-03 5.7651421391E-03 - 8.4821320418E-03 5.8940986287E-03 1.1427763200E-02 - 1.2098141639E-02 7.9412878846E-03 1.2741262784E-02 - 1.5291292939E-02 1.3648768984E-02 9.6265199792E-03 + 2.4704303208E-03 1.2007378196E-02 9.1862511459E-03 + 8.6287626408E-03 6.7366618505E-03 5.7651421393E-03 + 8.4821320418E-03 5.8940986290E-03 1.1427763200E-02 + 1.2098141639E-02 7.9412878848E-03 1.2741262784E-02 + 1.5291292939E-02 1.3648768984E-02 9.6265199790E-03 1.7406462082E-02 1.7323427716E-02 2.3363696094E-02 - 7.2880249260E-03 4.0435382123E-03 5.1508021723E-03 - 7.8181536356E-03 5.9701359572E-03 7.4074783019E-03 - 1.1822426499E-02 5.6484086008E-03 1.0707180616E-02 - 1.0786540370E-02 5.0211430833E-03 1.2169245707E-02 + 7.2880249261E-03 4.0435382123E-03 5.1508021724E-03 + 7.8181536356E-03 5.9701359575E-03 7.4074783017E-03 + 1.1822426499E-02 5.6484086007E-03 1.0707180616E-02 + 1.0786540370E-02 5.0211430834E-03 1.2169245707E-02 :LATVEC_SCALE: 3.0967675147E+01 3.0967675147E+01 2.0645116765E+01 :STRIO: -6.8188177979E-01 5.4094895749E-02 -9.3313471894E-02 5.4094895749E-02 -6.7517477889E-01 -1.2905579335E-01 - -9.3313471894E-02 -1.2905579335E-01 -6.1935690435E-01 + -9.3313471894E-02 -1.2905579335E-01 -6.1935690436E-01 :STRESS: - -1.5643033208E+01 -5.1037838244E+00 -4.0175350829E+00 - -5.1037838244E+00 -8.6757783955E+00 -4.6732493804E+00 - -4.0175350829E+00 -4.6732493804E+00 -1.5367821191E+01 + -1.5643033208E+01 -5.1037838244E+00 -4.0175350830E+00 + -5.1037838244E+00 -8.6757783956E+00 -4.6732493804E+00 + -4.0175350830E+00 -4.6732493804E+00 -1.5367821191E+01 :PRESIO: 6.5880448768E-01 :PRES: 1.3228877598E+01 :PRESIG: 6.7265810092E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9558699399E+02 2.8678297997E+00 +:TENST: -3.2422645176E+00 9.3161697503E-06 +:KENST: 4.5978864239E-03 1.3244403334E-05 +:FENST: -3.2468624040E+00 2.0160252328E-05 +:UENST: -3.2459618413E+00 1.9453498754E-05 +:TSENST: -9.0056276522E-04 8.1849513978E-07 +:AVGV: + 4.6094976136E-04 + 3.3772165791E-04 +:MAXV: + 7.1021612241E-04 + 6.1452904156E-04 :MIND: Si - Si: 7.1547325840E+00 Al - Al: 7.1778163894E+00 Si - Al: 4.1753419758E+00 :MDSTEP: 8 -:MDTM: 6.49 +:MDTM: 6.42 +:TWIST: 0 :TEL: 1000 -:TIO: 993.747152381923 +:TIO: 993.747152385977 :TEN: -3.2422217248E+00 :KEN: 4.5893895444E-03 :KENIG: 4.7205149600E-03 :FEN: -3.2468111144E+00 :UEN: -3.2459111143E+00 :TSEN: -9.0000002262E-04 -:NPT_NP_HAMIL: 1.4716636472E-05 +:NPT_NP_HAMIL: 1.4716636514E-05 :R: 1.0650548727E-01 1.6587986476E-01 1.5748898935E-01 5.2712415037E+00 5.2591202730E+00 1.6380017451E-01 - 1.0482582672E+01 1.0397890185E+01 9.7436001278E-02 + 1.0482582672E+01 1.0397890185E+01 9.7436001277E-02 8.0536265328E-02 5.2562493233E+00 5.2428086274E+00 5.2910220865E+00 1.0460875908E+01 5.2760237674E+00 1.0416994121E+01 1.5620542659E+01 5.2738213357E+00 @@ -1043,105 +1143,119 @@ Si - Al: 4.1753419758E+00 1.8001802977E+01 2.3235262761E+01 1.8029014954E+01 :V: -2.8495807024E-05 4.9203529488E-04 2.7956941426E-04 - 2.5841009722E-06 -9.9835478303E-05 3.3495210031E-04 - 4.2414562079E-04 -3.0974834979E-04 -2.4333480272E-04 - -2.5358099338E-04 -8.3343346146E-05 -3.3783949340E-04 + 2.5841009723E-06 -9.9835478303E-05 3.3495210031E-04 + 4.2414562080E-04 -3.0974834979E-04 -2.4333480272E-04 + -2.5358099338E-04 -8.3343346147E-05 -3.3783949340E-04 1.7287276203E-04 2.9379363686E-04 -5.0877425782E-05 -1.4493163068E-04 2.6429591726E-04 -7.1738047319E-05 -5.6810132992E-04 -3.9994179202E-04 1.6071209033E-04 - 4.6301455735E-06 9.7862588220E-05 2.4065522447E-04 - 2.8960466794E-04 -3.2475378689E-04 7.4772984942E-05 - -3.1662731878E-04 -1.6892796158E-05 -4.3789527124E-04 - 4.1774105248E-06 1.4302542900E-05 -2.2330328838E-04 - 5.9237196305E-05 -3.3067825413E-04 2.9306319318E-04 + 4.6301455739E-06 9.7862588220E-05 2.4065522447E-04 + 2.8960466794E-04 -3.2475378690E-04 7.4772984942E-05 + -3.1662731878E-04 -1.6892796159E-05 -4.3789527124E-04 + 4.1774105251E-06 1.4302542900E-05 -2.2330328838E-04 + 5.9237196307E-05 -3.3067825414E-04 2.9306319318E-04 3.7069707156E-04 -3.3360084239E-05 2.5075843314E-04 - 5.3165576296E-04 2.3550674648E-04 -5.2632675274E-05 + 5.3165576296E-04 2.3550674648E-04 -5.2632675275E-05 -4.9179627270E-04 4.0509303242E-04 -2.1380732641E-04 - 3.7733111736E-05 -5.8423296969E-04 -5.0825894451E-05 - -2.2832124573E-04 4.1624811208E-04 -3.3830485351E-05 - -1.0537707362E-04 6.4139919388E-06 -3.0942815696E-04 + 3.7733111735E-05 -5.8423296969E-04 -5.0825894451E-05 + -2.2832124573E-04 4.1624811208E-04 -3.3830485352E-05 + -1.0537707362E-04 6.4139919396E-06 -3.0942815696E-04 1.3684060171E-04 1.4888903259E-04 1.5587644338E-04 - -1.2854154804E-04 4.4027582828E-05 -4.2937517145E-05 - 2.1150422261E-04 -2.7649778513E-04 -4.8627369943E-04 - -1.1660065800E-04 -6.3814884971E-05 -1.8514887980E-04 + -1.2854154804E-04 4.4027582828E-05 -4.2937517146E-05 + 2.1150422261E-04 -2.7649778514E-04 -4.8627369943E-04 + -1.1660065800E-04 -6.3814884972E-05 -1.8514887980E-04 -4.6294287371E-05 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-1.0258003141E-04 2.3004021912E-05 9.5426435602E-05 + -1.0258003141E-04 2.3004021912E-05 9.5426435603E-05 :F: - -1.2471611198E-02 -1.0549192977E-02 -1.4835887002E-02 - -1.2276702374E-02 -9.0363211667E-03 -1.4375739474E-02 - -1.6461360668E-02 -1.0478271507E-02 -1.3261683011E-02 - -9.9037732477E-03 -7.4771797070E-03 -8.4267564411E-03 - -1.6000707604E-02 -1.0553694307E-02 -1.3137803912E-02 - -1.1222508448E-02 -1.5022744646E-02 -1.5772179758E-02 - 1.1760202439E-03 -1.8904117094E-03 -1.1255646525E-02 - -1.4230512781E-02 -1.2856680702E-02 -2.0427423444E-02 - -1.8352896385E-02 -1.0147350802E-02 -1.3135945199E-02 - 1.3696053985E-03 -1.1132336810E-02 1.6708973253E-03 - -6.1921726461E-03 -1.2382970569E-02 -1.8488992226E-03 - -5.5807554107E-03 -9.9740300584E-03 -7.1687309485E-03 - -1.1560434409E-02 -1.3818299514E-02 -1.1310713641E-02 - -1.7205428972E-02 -2.3309710660E-02 -1.2199606215E-02 - 1.3559236072E-03 -9.3488402898E-03 9.1563000285E-04 - -2.5859319118E-03 -7.7441371116E-03 -2.7456951150E-03 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4.4513717610E-03 1.2150865862E-02 :LATVEC_SCALE: 3.0970190200E+01 3.0970190200E+01 2.0646793467E+01 :STRIO: - -6.8252560029E-01 5.6606950653E-02 -9.2961579490E-02 - 5.6606950653E-02 -6.7714403466E-01 -1.2869519766E-01 - -9.2961579490E-02 -1.2869519766E-01 -6.2085020880E-01 + -6.8252560029E-01 5.6606950654E-02 -9.2961579491E-02 + 5.6606950654E-02 -6.7714403466E-01 -1.2869519766E-01 + -9.2961579491E-02 -1.2869519766E-01 -6.2085020881E-01 :STRESS: -1.5620269104E+01 -5.0777065243E+00 -4.0183755054E+00 - -5.0777065243E+00 -8.6667162538E+00 -4.6600036315E+00 + -5.0777065243E+00 -8.6667162539E+00 -4.6600036315E+00 -4.0183755054E+00 -4.6600036315E+00 -1.5356532055E+01 :PRESIO: 6.6017328125E-01 -:PRES: 1.3214505804E+01 +:PRES: 1.3214505805E+01 :PRESIG: 6.7325240660E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9535701379E+02 2.7507504497E+00 +:TENST: -3.2422591685E+00 1.6620293218E-05 +:KENST: 4.5968243140E-03 1.2703699651E-05 +:FENST: -3.2468559928E+00 2.5364490284E-05 +:UENST: -3.2459555004E+00 2.4750321865E-05 +:TSENST: -9.0049242239E-04 7.8792721666E-07 +:AVGV: + 4.6111210717E-04 + 3.3890725582E-04 +:MAXV: + 7.1310653766E-04 + 6.0680660965E-04 :MIND: Si - Si: 7.1436666844E+00 Al - Al: 7.1705975705E+00 Si - Al: 4.1602599664E+00 :MDSTEP: 9 -:MDTM: 6.40 +:MDTM: 6.47 +:TWIST: 0 :TEL: 1000 -:TIO: 995.254912805778 +:TIO: 995.254912815313 :TEN: -3.2421962656E+00 -:KEN: 4.5963527844E-03 +:KEN: 4.5963527845E-03 :KENIG: 4.7276771497E-03 :FEN: -3.2467926184E+00 :UEN: -3.2458922909E+00 :TSEN: -9.0032751854E-04 -:NPT_NP_HAMIL: 1.7587918669E-05 +:NPT_NP_HAMIL: 1.7587918735E-05 :R: 1.0597621265E-01 1.7399374144E-01 1.6205768744E-01 5.2717030439E+00 5.2579005208E+00 1.6928984147E-01 @@ -1180,106 +1294,120 @@ Si - Al: 4.1602599664E+00 1.2875706111E+01 1.8106041676E+01 1.8029374709E+01 1.8001816371E+01 2.3237804191E+01 1.8032321175E+01 :V: - -3.2672366003E-05 4.9085480850E-04 2.7602970962E-04 + -3.2672366004E-05 4.9085480850E-04 2.7602970962E-04 -1.3875699810E-06 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2.4645298414E-03 2.6140440908E-03 - 6.6325223854E-03 5.2265145061E-03 5.9726194747E-03 - 1.1798001180E-02 4.6752406796E-03 1.0222311629E-02 - 1.0447894763E-02 3.8811118399E-03 1.2113971092E-02 + 7.6015908477E-03 6.2292793923E-03 3.6806716699E-03 + 7.3507543141E-03 4.9855868039E-03 1.1279044060E-02 + 1.2211594632E-02 7.7385988574E-03 1.2887728862E-02 + 1.6660048129E-02 1.5000419806E-02 8.5126215922E-03 + 1.9900585803E-02 2.0115915143E-02 2.7004986005E-02 + 6.1786814296E-03 2.4645298416E-03 2.6140440905E-03 + 6.6325223854E-03 5.2265145062E-03 5.9726194749E-03 + 1.1798001180E-02 4.6752406797E-03 1.0222311629E-02 + 1.0447894763E-02 3.8811118400E-03 1.2113971093E-02 :LATVEC_SCALE: 3.0973036400E+01 3.0973036400E+01 2.0648690934E+01 :STRIO: - -6.8270796499E-01 5.9322972642E-02 -9.2471982828E-02 - 5.9322972642E-02 -6.7926803630E-01 -1.2829783747E-01 - -9.2471982828E-02 -1.2829783747E-01 -6.2207569425E-01 + -6.8270796500E-01 5.9322972643E-02 -9.2471982829E-02 + 5.9322972643E-02 -6.7926803631E-01 -1.2829783747E-01 + -9.2471982829E-02 -1.2829783747E-01 -6.2207569426E-01 :STRESS: -1.5593756246E+01 -5.0472568608E+00 -4.0134897171E+00 - -5.0472568608E+00 -8.6576892153E+00 -4.6431792289E+00 + -5.0472568608E+00 -8.6576892154E+00 -4.6431792289E+00 -4.0134897171E+00 -4.6431792289E+00 -1.5342602623E+01 -:PRESIO: 6.6135056518E-01 +:PRESIO: 6.6135056519E-01 :PRES: 1.3198016028E+01 :PRESIG: 6.7408803142E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9534566923E+02 2.5936308871E+00 +:TENST: -3.2422521793E+00 2.5225689858E-05 +:KENST: 4.5967719218E-03 1.1978079582E-05 +:FENST: -3.2468489512E+00 3.1121530889E-05 +:UENST: -3.2459484771E+00 3.0645193531E-05 +:TSENST: -9.0047409974E-04 7.4467041129E-07 +:AVGV: + 4.6119455306E-04 + 3.4008699877E-04 +:MAXV: + 7.1558269179E-04 + 5.9844557813E-04 :MIND: Si - Si: 7.1307398386E+00 Al - Al: 7.1635393771E+00 Si - Al: 4.1455183600E+00 :MDSTEP: 10 -:MDTM: 6.42 +:MDTM: 6.44 +:TWIST: 0 :TEL: 1000 -:TIO: 996.526546046445 +:TIO: 996.526546059795 :TEN: -3.2421702303E+00 :KEN: 4.6022255261E-03 :KENIG: 4.7337176840E-03 :FEN: -3.2467724558E+00 :UEN: -3.2458716650E+00 :TSEN: -9.0079086697E-04 -:NPT_NP_HAMIL: 2.0482569578E-05 +:NPT_NP_HAMIL: 2.0482569579E-05 :R: 1.0537859587E-01 1.8208897121E-01 1.6656839990E-01 5.2721536384E+00 5.2566787975E+00 1.7472847286E-01 @@ -1319,90 +1447,103 @@ Si - Al: 4.1455183600E+00 1.8002067190E+01 2.3240610301E+01 1.8035889705E+01 :V: -3.6878066289E-05 4.8956809440E-04 2.7238681960E-04 - -5.3668337167E-06 -1.0663937183E-04 3.2858255314E-04 + -5.3668337166E-06 -1.0663937183E-04 3.2858255315E-04 4.1712440925E-04 -3.1947762715E-04 -2.5420837289E-04 - -2.6221912491E-04 -8.8929142403E-05 -3.4620556210E-04 + -2.6221912491E-04 -8.8929142404E-05 -3.4620556210E-04 1.6388493171E-04 2.8951813075E-04 -5.9911113709E-05 - -1.5349988870E-04 2.5665047038E-04 -8.2777635972E-05 - -5.7194408119E-04 -4.0447771129E-04 1.5489744848E-04 + -1.5349988870E-04 2.5665047038E-04 -8.2777635974E-05 + -5.7194408119E-04 -4.0447771129E-04 1.5489744849E-04 -4.7121089080E-06 9.0226528253E-05 2.2924850022E-04 2.8000404436E-04 -3.3434249801E-04 6.6945399197E-05 - -3.1831752367E-04 -2.4207221148E-05 -4.4046408748E-04 - 1.5157088674E-07 6.4380440428E-06 -2.2637087048E-04 - 5.6153524883E-05 -3.4000764582E-04 2.9100339637E-04 - 3.6629349942E-04 -4.2673233629E-05 2.4544141070E-04 - 5.2474075151E-04 2.2201414321E-04 -6.1403347882E-05 - -4.9510123315E-04 4.0287329315E-04 -2.1487472790E-04 - 3.6459521706E-05 -5.9429770590E-04 -5.2904942061E-05 - -2.3035612404E-04 4.1052075208E-04 -3.9081643183E-05 - -1.0820706464E-04 -1.4420186509E-06 -3.1260826680E-04 + -3.1831752368E-04 -2.4207221148E-05 -4.4046408748E-04 + 1.5157088675E-07 6.4380440425E-06 -2.2637087048E-04 + 5.6153524885E-05 -3.4000764583E-04 2.9100339637E-04 + 3.6629349943E-04 -4.2673233630E-05 2.4544141070E-04 + 5.2474075151E-04 2.2201414321E-04 -6.1403347883E-05 + -4.9510123316E-04 4.0287329315E-04 -2.1487472790E-04 + 3.6459521705E-05 -5.9429770591E-04 -5.2904942061E-05 + -2.3035612404E-04 4.1052075209E-04 -3.9081643183E-05 + -1.0820706464E-04 -1.4420186497E-06 -3.1260826680E-04 1.4149669181E-04 1.6044764190E-04 1.6091603731E-04 -1.2417805459E-04 5.6289393818E-05 -3.8538581309E-05 - 2.1808821972E-04 -2.6803085380E-04 -4.8174211513E-04 - -1.1198586361E-04 -5.5108406199E-05 -1.8119938642E-04 - -4.2144334333E-05 -1.0313709659E-04 1.8996841325E-04 - -2.5271512787E-04 9.6863083473E-05 -9.2245479128E-05 - 1.7481236409E-04 2.6185252252E-04 1.6342600055E-04 - -4.9669769029E-04 -1.5490153902E-05 3.9601170311E-05 + 2.1808821972E-04 -2.6803085380E-04 -4.8174211514E-04 + -1.1198586361E-04 -5.5108406200E-05 -1.8119938642E-04 + -4.2144334333E-05 -1.0313709659E-04 1.8996841326E-04 + -2.5271512788E-04 9.6863083475E-05 -9.2245479129E-05 + 1.7481236409E-04 2.6185252253E-04 1.6342600055E-04 + -4.9669769029E-04 -1.5490153901E-05 3.9601170311E-05 2.0677358107E-04 -1.8699015905E-04 -3.1792390711E-04 - 4.8196768589E-05 -2.0748919260E-04 3.4849267293E-04 + 4.8196768589E-05 -2.0748919261E-04 3.4849267293E-04 3.1153151262E-04 -1.1625793943E-04 1.0435470421E-04 -1.5819348674E-04 1.8367805225E-04 2.4045494730E-04 - -3.0000094692E-05 1.4275293187E-05 1.3152602322E-04 - -4.5410691690E-05 -3.5538184844E-04 -4.6786341151E-04 - 1.6666216709E-04 3.1857833745E-04 4.0228396143E-04 - 2.5550359882E-04 1.3404387907E-05 1.3709435184E-04 - 1.9041844973E-04 2.6877513074E-04 7.9740192464E-05 + -3.0000094693E-05 1.4275293186E-05 1.3152602322E-04 + -4.5410691690E-05 -3.5538184844E-04 -4.6786341152E-04 + 1.6666216710E-04 3.1857833746E-04 4.0228396143E-04 + 2.5550359883E-04 1.3404387907E-05 1.3709435185E-04 + 1.9041844973E-04 2.6877513075E-04 7.9740192465E-05 -9.6383734620E-05 2.6035100561E-05 1.0451148000E-04 :F: - -1.2520667362E-02 -1.1141837636E-02 -1.5333151075E-02 + -1.2520667363E-02 -1.1141837636E-02 -1.5333151075E-02 -1.2189480646E-02 -9.1128535565E-03 -1.4832380994E-02 -1.7588476761E-02 -1.1000438549E-02 -1.3408663964E-02 - -9.1631118959E-03 -7.2409058279E-03 -7.1899764183E-03 + -9.1631118959E-03 -7.2409058282E-03 -7.1899764181E-03 -1.6956477313E-02 -1.1112678626E-02 -1.3272339848E-02 - -1.0878950603E-02 -1.6772007349E-02 -1.6519375984E-02 - 4.7357857650E-03 2.3504931128E-04 -1.1058477124E-02 - -1.5010882017E-02 -1.3877217072E-02 -2.2362596685E-02 - -2.0228292602E-02 -1.0281093717E-02 -1.2901694457E-02 - 3.2726627132E-03 -1.0657803976E-02 3.7740135116E-03 + -1.0878950604E-02 -1.6772007349E-02 -1.6519375985E-02 + 4.7357857645E-03 2.3504931109E-04 -1.1058477124E-02 + -1.5010882017E-02 -1.3877217072E-02 -2.2362596686E-02 + -2.0228292601E-02 -1.0281093717E-02 -1.2901694457E-02 + 3.2726627126E-03 -1.0657803976E-02 3.7740135119E-03 -6.4122272204E-03 -1.2010295695E-02 -7.8262997003E-04 - -5.5331472684E-03 -8.8760180056E-03 -7.6093615817E-03 - -1.3192733495E-02 -1.3941914370E-02 -1.2827527271E-02 + -5.5331472682E-03 -8.8760180058E-03 -7.6093615819E-03 + -1.3192733494E-02 -1.3941914370E-02 -1.2827527271E-02 -2.0768189653E-02 -2.6276141351E-02 -1.4412318757E-02 - 3.2051333852E-03 -8.3628870344E-03 2.6851114124E-03 - -2.2148649402E-03 -5.8622841978E-03 -1.6972166652E-03 - 9.2036934166E-04 -1.4609926482E-02 -7.6807369411E-03 - -2.5409017791E-03 -1.1680615472E-02 6.8968065875E-04 - 4.7766181355E-03 1.5372010648E-02 5.1458966520E-03 - 8.5954624748E-03 1.8260009522E-02 7.2335835905E-03 - 7.1189582359E-03 1.6740421787E-02 1.4517699472E-02 - 8.9415366172E-03 1.3624873668E-02 8.5523392913E-03 - 7.0357478803E-03 1.6125285537E-02 1.0297870092E-02 - 7.1934609680E-03 1.5631507122E-02 4.9200840983E-03 - -2.0230548507E-03 5.7944021307E-03 2.8510396541E-03 - 1.2631842803E-02 2.0688262386E-02 8.2564230490E-03 - 4.7624439194E-04 1.0957660936E-02 1.0809775826E-02 - 7.0777126504E-03 5.9913795634E-03 2.6316820258E-03 - 6.7681461845E-03 4.5249073140E-03 1.1199799555E-02 - 1.2251470215E-02 7.6298109163E-03 1.2934145553E-02 - 1.7312929257E-02 1.5645962473E-02 7.9333818494E-03 - 2.1182543603E-02 2.1519034823E-02 2.8820612828E-02 - 5.6374183054E-03 1.7064580049E-03 1.3471989486E-03 - 6.0532951387E-03 4.8724986204E-03 5.2709242931E-03 - 1.1768566668E-02 4.1859946714E-03 9.9581698615E-03 - 1.0265553671E-02 3.3113894814E-03 1.2059015515E-02 + 3.2051333855E-03 -8.3628870343E-03 2.6851114124E-03 + -2.2148649401E-03 -5.8622841985E-03 -1.6972166655E-03 + 9.2036934205E-04 -1.4609926482E-02 -7.6807369408E-03 + -2.5409017790E-03 -1.1680615472E-02 6.8968065847E-04 + 4.7766181354E-03 1.5372010648E-02 5.1458966525E-03 + 8.5954624748E-03 1.8260009523E-02 7.2335835910E-03 + 7.1189582357E-03 1.6740421787E-02 1.4517699472E-02 + 8.9415366175E-03 1.3624873669E-02 8.5523392911E-03 + 7.0357478799E-03 1.6125285537E-02 1.0297870091E-02 + 7.1934609680E-03 1.5631507122E-02 4.9200840984E-03 + -2.0230548506E-03 5.7944021307E-03 2.8510396542E-03 + 1.2631842803E-02 2.0688262386E-02 8.2564230487E-03 + 4.7624439202E-04 1.0957660936E-02 1.0809775826E-02 + 7.0777126503E-03 5.9913795631E-03 2.6316820260E-03 + 6.7681461848E-03 4.5249073148E-03 1.1199799554E-02 + 1.2251470215E-02 7.6298109162E-03 1.2934145553E-02 + 1.7312929257E-02 1.5645962474E-02 7.9333818496E-03 + 2.1182543604E-02 2.1519034823E-02 2.8820612828E-02 + 5.6374183057E-03 1.7064580044E-03 1.3471989484E-03 + 6.0532951385E-03 4.8724986203E-03 5.2709242933E-03 + 1.1768566669E-02 4.1859946713E-03 9.9581698618E-03 + 1.0265553671E-02 3.3113894821E-03 1.2059015515E-02 :LATVEC_SCALE: 3.0976204044E+01 3.0976204044E+01 2.0650802696E+01 :STRIO: - -6.8206209967E-01 6.2197782406E-02 -9.1805394037E-02 - 6.2197782406E-02 -6.8118408658E-01 -1.2780864092E-01 - -9.1805394037E-02 -1.2780864092E-01 -6.2269891881E-01 + -6.8206209968E-01 6.2197782407E-02 -9.1805394038E-02 + 6.2197782407E-02 -6.8118408659E-01 -1.2780864092E-01 + -9.1805394038E-02 -1.2780864092E-01 -6.2269891882E-01 :STRESS: - -1.5563529418E+01 -5.0123886390E+00 -4.0028561400E+00 - -5.0123886390E+00 -8.6487174328E+00 -4.6227525952E+00 - -4.0028561400E+00 -4.6227525952E+00 -1.5326073900E+01 -:PRESIO: 6.6198170169E-01 + -1.5563529419E+01 -5.0123886391E+00 -4.0028561400E+00 + -5.0123886391E+00 -8.6487174330E+00 -4.6227525952E+00 + -4.0028561400E+00 -4.6227525952E+00 -1.5326073901E+01 +:PRESIO: 6.6198170170E-01 :PRES: 1.3179440251E+01 -:PRESIG: 6.7474227009E-01 +:PRESIG: 6.7474227010E-01 +:TELST: 1.0000000000E+03 0.0000000000E+00 +:TIOST: 9.9546375692E+02 2.4859065485E+00 +:TENST: -3.2422439844E+00 3.4308984426E-05 +:KENST: 4.5973172823E-03 1.1480579838E-05 +:FENST: -3.2468413017E+00 3.7394326702E-05 +:UENST: -3.2459407959E+00 3.7097559335E-05 +:TSENST: -9.0050577647E-04 7.1281929854E-07 +:AVGV: + 4.6107264112E-04 + 3.4117116143E-04 +:MAXV: + 7.1743673623E-04 + 5.9285620150E-04 :MIND: Si - Si: 7.1138982911E+00 Al - Al: 7.1566487568E+00 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout index 048b2058..0fd90ccd 100644 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout +++ b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout @@ -2,7 +2,7 @@ * SPARC (version Sept 20, 2023) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Sep 20 14:59:38 2023 * +* Start time: Wed Sep 20 16:27:44 2023 * *************************************************************************** Input parameters *************************************************************************** @@ -32,6 +32,8 @@ MD_NSTEP: 10 ION_VEL_DSTR: 2 ION_VEL_DSTR_RAND: 0 ION_TEMP: 1000 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: 123 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.05 TARGET_PRESSURE: 12 GPa @@ -112,26 +114,26 @@ Estimated memory per processor : 15.98 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 8.035E-02 2.027 -2 -3.2406418470E+00 3.204E-02 0.613 -3 -3.2446856712E+00 3.729E-02 0.605 -4 -3.2459046025E+00 3.314E-02 0.597 -5 -3.2465620714E+00 1.546E-02 0.607 -6 -3.2467316955E+00 1.864E-02 0.602 -7 -3.2468593143E+00 6.747E-03 0.601 -8 -3.2468780792E+00 3.830E-03 0.593 -9 -3.2468856999E+00 1.363E-03 0.615 -10 -3.2468866189E+00 1.239E-03 0.586 -11 -3.2468872352E+00 4.916E-04 0.622 -12 -3.2468873601E+00 1.401E-04 0.568 -13 -3.2468873818E+00 6.101E-05 0.560 -14 -3.2468873876E+00 2.899E-05 0.556 -15 -3.2468873887E+00 1.657E-05 0.548 +1 -3.2223761380E+00 8.035E-02 2.021 +2 -3.2406418470E+00 3.204E-02 0.616 +3 -3.2446856712E+00 3.729E-02 0.607 +4 -3.2459046025E+00 3.314E-02 0.624 +5 -3.2465620714E+00 1.546E-02 0.602 +6 -3.2467316955E+00 1.864E-02 0.606 +7 -3.2468593143E+00 6.747E-03 0.630 +8 -3.2468780792E+00 3.830E-03 0.596 +9 -3.2468856999E+00 1.363E-03 0.595 +10 -3.2468866189E+00 1.239E-03 0.599 +11 -3.2468872352E+00 4.916E-04 0.571 +12 -3.2468873601E+00 1.401E-04 0.601 +13 -3.2468873818E+00 6.101E-05 0.557 +14 -3.2468873876E+00 2.899E-05 0.553 +15 -3.2468873887E+00 1.657E-05 0.551 16 -3.2468873896E+00 6.431E-06 0.539 17 -3.2468873894E+00 2.420E-06 0.535 -18 -3.2468873895E+00 1.273E-06 0.521 -19 -3.2468873896E+00 5.179E-07 0.519 -20 -3.2468873896E+00 3.431E-07 0.507 +18 -3.2468873895E+00 1.273E-06 0.529 +19 -3.2468873896E+00 5.179E-07 1.130 +20 -3.2468873896E+00 3.431E-07 0.590 Total number of SCF: 20 ==================================================================== Energy and force calculation @@ -145,11 +147,11 @@ Self and correction energy : -1.8563824223E+02 (Ha) Fermi level : 1.2923233023E-01 (Ha) RMS force : 1.7392629966E-02 (Ha/Bohr) Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3267457823E+01 (GPa) Maximum stress : 1.5697144435E+01 (GPa) -Time for stress calculation : 0.158 (sec) -MD step time : 13.354 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 14.090 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** @@ -163,20 +165,20 @@ Mesh spacing : 0.347497 (Bohr) Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465558335E+00 3.309E-02 0.627 -2 -3.2468465646E+00 9.720E-03 0.606 -3 -3.2468725292E+00 4.828E-03 0.625 -4 -3.2468814813E+00 1.223E-03 0.589 -5 -3.2468822292E+00 3.798E-04 0.580 -6 -3.2468823214E+00 2.297E-04 0.589 -7 -3.2468823424E+00 9.210E-05 0.561 -8 -3.2468823473E+00 3.790E-05 0.585 -9 -3.2468823479E+00 1.539E-05 0.552 -10 -3.2468823481E+00 8.143E-06 0.552 -11 -3.2468823480E+00 3.105E-06 0.540 -12 -3.2468823481E+00 1.337E-06 0.533 -13 -3.2468823481E+00 8.659E-07 0.514 -14 -3.2468823481E+00 3.262E-07 0.521 +1 -3.2465558335E+00 3.309E-02 0.626 +2 -3.2468465646E+00 9.720E-03 0.603 +3 -3.2468725292E+00 4.828E-03 0.621 +4 -3.2468814813E+00 1.223E-03 0.590 +5 -3.2468822292E+00 3.798E-04 0.581 +6 -3.2468823214E+00 2.297E-04 0.568 +7 -3.2468823424E+00 9.210E-05 0.564 +8 -3.2468823473E+00 3.790E-05 0.562 +9 -3.2468823479E+00 1.539E-05 0.554 +10 -3.2468823481E+00 8.143E-06 0.547 +11 -3.2468823480E+00 3.105E-06 0.536 +12 -3.2468823481E+00 1.337E-06 0.534 +13 -3.2468823481E+00 8.659E-07 0.516 +14 -3.2468823481E+00 3.262E-07 0.527 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -189,16 +191,16 @@ Self and correction energy : -1.8563824204E+02 (Ha) -Entropy*kb*T : -3.2448025471E-02 (Ha) Fermi level : 1.2922466158E-01 (Ha) RMS force : 1.7452171778E-02 (Ha/Bohr) -Maximum force : 2.1414134608E-02 (Ha/Bohr) -Time for force calculation : 0.074 (sec) +Maximum force : 2.1414134607E-02 (Ha/Bohr) +Time for force calculation : 0.072 (sec) Pressure : 1.3266891193E+01 (GPa) Maximum stress : 1.5698232144E+01 (GPa) -Time for stress calculation : 0.157 (sec) -MD step time : 8.388 (sec) +Time for stress calculation : 0.159 (sec) +MD step time : 8.348 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.961105794996 30.961105794996 20.640737196664 +LATVEC_SCALE: 30.9611057949961 30.9611057949961 20.640737196664 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -208,20 +210,20 @@ Mesh spacing : 0.347505 (Bohr) Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465493616E+00 3.306E-02 0.623 -2 -3.2468393222E+00 9.759E-03 0.616 -3 -3.2468654585E+00 4.813E-03 0.604 -4 -3.2468743542E+00 1.229E-03 0.588 -5 -3.2468751071E+00 3.800E-04 0.578 -6 -3.2468751996E+00 2.297E-04 0.570 -7 -3.2468752207E+00 9.110E-05 0.559 -8 -3.2468752256E+00 3.772E-05 0.559 -9 -3.2468752262E+00 1.529E-05 0.579 -10 -3.2468752263E+00 8.074E-06 0.547 -11 -3.2468752263E+00 3.143E-06 0.572 -12 -3.2468752263E+00 1.350E-06 0.528 -13 -3.2468752262E+00 8.653E-07 0.518 -14 -3.2468752263E+00 3.303E-07 0.554 +1 -3.2465493616E+00 3.306E-02 0.620 +2 -3.2468393222E+00 9.759E-03 0.639 +3 -3.2468654585E+00 4.813E-03 0.600 +4 -3.2468743542E+00 1.229E-03 0.591 +5 -3.2468751071E+00 3.800E-04 0.588 +6 -3.2468751996E+00 2.297E-04 0.591 +7 -3.2468752207E+00 9.110E-05 0.565 +8 -3.2468752256E+00 3.772E-05 0.563 +9 -3.2468752262E+00 1.529E-05 0.550 +10 -3.2468752263E+00 8.074E-06 0.572 +11 -3.2468752263E+00 3.143E-06 0.535 +12 -3.2468752263E+00 1.350E-06 0.532 +13 -3.2468752262E+00 8.653E-07 0.515 +14 -3.2468752263E+00 3.303E-07 0.519 Total number of SCF: 14 ==================================================================== Energy and force calculation @@ -235,15 +237,15 @@ Self and correction energy : -1.8563824174E+02 (Ha) Fermi level : 1.2920946307E-01 (Ha) RMS force : 1.7522682496E-02 (Ha/Bohr) Maximum force : 2.3822528160E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Time for force calculation : 0.071 (sec) Pressure : 1.3263989396E+01 (GPa) -Maximum stress : 1.5695254722E+01 (GPa) +Maximum stress : 1.5695254723E+01 (GPa) Time for stress calculation : 0.156 (sec) -MD step time : 8.409 (sec) +MD step time : 8.446 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9622095746885 30.9622095746885 20.6414730497923 +LATVEC_SCALE: 30.9622095746887 30.9622095746887 20.6414730497924 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -253,16 +255,16 @@ Mesh spacing : 0.347517 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468657462E+00 1.838E-03 0.580 +1 -3.2468657462E+00 1.838E-03 0.589 2 -3.2468661807E+00 1.278E-03 0.563 -3 -3.2468662108E+00 4.295E-04 0.565 -4 -3.2468662201E+00 6.778E-05 0.550 -5 -3.2468662212E+00 3.674E-05 0.544 +3 -3.2468662108E+00 4.295E-04 0.571 +4 -3.2468662201E+00 6.778E-05 0.553 +5 -3.2468662212E+00 3.674E-05 0.578 6 -3.2468662217E+00 2.120E-05 0.544 -7 -3.2468662219E+00 3.619E-06 0.546 -8 -3.2468662219E+00 2.525E-06 0.523 -9 -3.2468662218E+00 9.784E-07 0.527 -10 -3.2468662215E+00 3.929E-07 0.511 +7 -3.2468662219E+00 3.619E-06 0.545 +8 -3.2468662219E+00 2.525E-06 0.526 +9 -3.2468662218E+00 9.784E-07 0.557 +10 -3.2468662215E+00 3.929E-07 0.509 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -275,16 +277,16 @@ Self and correction energy : -1.8563824137E+02 (Ha) -Entropy*kb*T : -3.2408460036E-02 (Ha) Fermi level : 1.2918667337E-01 (Ha) RMS force : 1.7605253590E-02 (Ha/Bohr) -Maximum force : 2.6279942951E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) +Maximum force : 2.6279942952E-02 (Ha/Bohr) +Time for force calculation : 0.071 (sec) Pressure : 1.3258709915E+01 (GPa) Maximum stress : 1.5688194542E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 5.857 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 5.940 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9636765028383 30.9636765028383 20.6424510018922 +LATVEC_SCALE: 30.9636765028387 30.9636765028387 20.6424510018924 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -294,17 +296,17 @@ Mesh spacing : 0.347534 (Bohr) Self Consistent Field (SCF#5) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468547637E+00 3.142E-03 0.578 -2 -3.2468552623E+00 2.210E-03 0.588 -3 -3.2468553177E+00 4.579E-04 0.569 -4 -3.2468553360E+00 8.413E-05 0.579 -5 -3.2468553380E+00 4.418E-05 0.550 +1 -3.2468547637E+00 3.142E-03 0.586 +2 -3.2468552623E+00 2.210E-03 0.574 +3 -3.2468553177E+00 4.579E-04 0.613 +4 -3.2468553360E+00 8.413E-05 0.553 +5 -3.2468553380E+00 4.418E-05 0.554 6 -3.2468553386E+00 2.854E-05 0.539 -7 -3.2468553387E+00 5.596E-06 0.546 -8 -3.2468553385E+00 2.595E-06 0.532 -9 -3.2468553392E+00 1.192E-06 0.516 -10 -3.2468553383E+00 5.219E-07 0.531 -11 -3.2468553397E+00 3.387E-07 0.503 +7 -3.2468553387E+00 5.596E-06 0.550 +8 -3.2468553385E+00 2.595E-06 0.534 +9 -3.2468553392E+00 1.192E-06 0.523 +10 -3.2468553383E+00 5.219E-07 0.512 +11 -3.2468553397E+00 3.387E-07 0.533 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -318,15 +320,15 @@ Self and correction energy : -1.8563824094E+02 (Ha) Fermi level : 1.2915637551E-01 (Ha) RMS force : 1.7702024688E-02 (Ha/Bohr) Maximum force : 2.8781876284E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3251067340E+01 (GPa) +Time for force calculation : 0.071 (sec) +Pressure : 1.3251067341E+01 (GPa) Maximum stress : 1.5677094184E+01 (GPa) -Time for stress calculation : 0.156 (sec) -MD step time : 6.431 (sec) +Time for stress calculation : 0.157 (sec) +MD step time : 6.509 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9655009043107 30.9655009043107 20.6436672695405 +LATVEC_SCALE: 30.9655009043113 30.9655009043113 20.6436672695409 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -336,16 +338,16 @@ Mesh spacing : 0.347554 (Bohr) Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468419295E+00 3.158E-03 0.579 -2 -3.2468424496E+00 2.209E-03 0.568 -3 -3.2468425064E+00 4.781E-04 0.568 -4 -3.2468425232E+00 8.632E-05 0.557 -5 -3.2468425247E+00 4.503E-05 0.546 -6 -3.2468425255E+00 2.626E-05 0.545 -7 -3.2468425257E+00 5.200E-06 0.548 -8 -3.2468425256E+00 2.806E-06 0.559 -9 -3.2468425260E+00 1.057E-06 0.525 -10 -3.2468425253E+00 4.896E-07 0.515 +1 -3.2468419295E+00 3.158E-03 0.615 +2 -3.2468424496E+00 2.209E-03 0.567 +3 -3.2468425064E+00 4.781E-04 0.569 +4 -3.2468425232E+00 8.632E-05 0.552 +5 -3.2468425247E+00 4.503E-05 0.576 +6 -3.2468425255E+00 2.626E-05 0.539 +7 -3.2468425257E+00 5.200E-06 0.547 +8 -3.2468425256E+00 2.806E-06 0.531 +9 -3.2468425260E+00 1.057E-06 0.549 +10 -3.2468425253E+00 4.896E-07 0.514 Total number of SCF: 10 ==================================================================== Energy and force calculation @@ -359,15 +361,15 @@ Self and correction energy : -1.8563824055E+02 (Ha) Fermi level : 1.2911873223E-01 (Ha) RMS force : 1.7815677411E-02 (Ha/Bohr) Maximum force : 3.1322288340E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3241112447E+01 (GPa) +Time for force calculation : 0.071 (sec) +Pressure : 1.3241112448E+01 (GPa) Maximum stress : 1.5662025503E+01 (GPa) -Time for stress calculation : 0.184 (sec) -MD step time : 5.938 (sec) +Time for stress calculation : 0.156 (sec) +MD step time : 5.964 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9676751470037 30.9676751470037 20.6451167646691 +LATVEC_SCALE: 30.9676751470044 30.9676751470044 20.6451167646696 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -378,16 +380,16 @@ Mesh spacing : 0.347579 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -3.2468272291E+00 3.153E-03 0.577 -2 -3.2468276971E+00 2.235E-03 0.565 -3 -3.2468277537E+00 3.541E-04 0.572 -4 -3.2468277746E+00 9.069E-05 0.559 -5 -3.2468277769E+00 4.683E-05 0.562 -6 -3.2468277775E+00 2.930E-05 0.541 -7 -3.2468277778E+00 5.371E-06 0.545 -8 -3.2468277775E+00 2.518E-06 0.529 -9 -3.2468277779E+00 1.387E-06 0.521 -10 -3.2468277772E+00 5.578E-07 0.513 -11 -3.2468277778E+00 3.333E-07 0.506 +2 -3.2468276971E+00 2.235E-03 0.566 +3 -3.2468277537E+00 3.541E-04 0.571 +4 -3.2468277746E+00 9.069E-05 0.556 +5 -3.2468277769E+00 4.683E-05 0.552 +6 -3.2468277775E+00 2.930E-05 0.543 +7 -3.2468277778E+00 5.371E-06 0.546 +8 -3.2468277775E+00 2.518E-06 0.564 +9 -3.2468277779E+00 1.387E-06 0.523 +10 -3.2468277772E+00 5.578E-07 0.511 +11 -3.2468277778E+00 3.333E-07 0.509 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -401,15 +403,15 @@ Self and correction energy : -1.8563824022E+02 (Ha) Fermi level : 1.2907393454E-01 (Ha) RMS force : 1.7949676749E-02 (Ha/Bohr) Maximum force : 3.3896140860E-02 (Ha/Bohr) -Time for force calculation : 0.076 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3228877598E+01 (GPa) Maximum stress : 1.5643033208E+01 (GPa) Time for stress calculation : 0.162 (sec) -MD step time : 6.400 (sec) +MD step time : 6.433 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.9701902002386 30.9701902002386 20.6467934668257 +LATVEC_SCALE: 30.9701902002396 30.9701902002396 20.6467934668264 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -419,17 +421,17 @@ Mesh spacing : 0.347607 (Bohr) Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468105348E+00 3.220E-03 0.576 -2 -3.2468110421E+00 2.260E-03 0.580 +1 -3.2468105348E+00 3.220E-03 0.606 +2 -3.2468110421E+00 2.260E-03 0.563 3 -3.2468110967E+00 4.982E-04 0.572 -4 -3.2468111122E+00 6.966E-05 0.583 -5 -3.2468111135E+00 4.244E-05 0.546 -6 -3.2468111144E+00 2.284E-05 0.576 -7 -3.2468111146E+00 5.479E-06 0.548 +4 -3.2468111122E+00 6.966E-05 0.555 +5 -3.2468111135E+00 4.244E-05 0.550 +6 -3.2468111144E+00 2.284E-05 0.540 +7 -3.2468111146E+00 5.479E-06 0.546 8 -3.2468111148E+00 3.327E-06 0.529 -9 -3.2468111146E+00 1.198E-06 0.557 -10 -3.2468111145E+00 5.817E-07 0.516 -11 -3.2468111144E+00 3.369E-07 0.502 +9 -3.2468111146E+00 1.198E-06 0.526 +10 -3.2468111145E+00 5.817E-07 0.517 +11 -3.2468111144E+00 3.369E-07 0.504 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -443,15 +445,15 @@ Self and correction energy : -1.8563823997E+02 (Ha) Fermi level : 1.2902222233E-01 (Ha) RMS force : 1.8107317983E-02 (Ha/Bohr) Maximum force : 3.6496082286E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) -Pressure : 1.3214505804E+01 (GPa) +Time for force calculation : 0.073 (sec) +Pressure : 1.3214505805E+01 (GPa) Maximum stress : 1.5620269104E+01 (GPa) Time for stress calculation : 0.162 (sec) -MD step time : 6.495 (sec) +MD step time : 6.422 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.973036400351 30.973036400351 20.6486909335673 +LATVEC_SCALE: 30.9730364003523 30.9730364003523 20.6486909335682 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -461,17 +463,17 @@ Mesh spacing : 0.347639 (Bohr) Self Consistent Field (SCF#9) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467920750E+00 3.130E-03 0.581 -2 -3.2467925471E+00 2.211E-03 0.562 -3 -3.2467925995E+00 4.018E-04 0.564 -4 -3.2467926158E+00 6.598E-05 0.551 -5 -3.2467926170E+00 4.177E-05 0.549 -6 -3.2467926178E+00 2.245E-05 0.548 -7 -3.2467926180E+00 4.598E-06 0.544 -8 -3.2467926180E+00 3.048E-06 0.528 -9 -3.2467926179E+00 9.433E-07 0.525 -10 -3.2467926171E+00 5.692E-07 0.509 -11 -3.2467926184E+00 3.299E-07 0.528 +1 -3.2467920750E+00 3.130E-03 0.579 +2 -3.2467925471E+00 2.211E-03 0.595 +3 -3.2467925995E+00 4.018E-04 0.593 +4 -3.2467926158E+00 6.598E-05 0.555 +5 -3.2467926170E+00 4.177E-05 0.546 +6 -3.2467926178E+00 2.245E-05 0.545 +7 -3.2467926180E+00 4.598E-06 0.575 +8 -3.2467926180E+00 3.048E-06 0.529 +9 -3.2467926179E+00 9.433E-07 0.528 +10 -3.2467926171E+00 5.692E-07 0.507 +11 -3.2467926184E+00 3.299E-07 0.502 Total number of SCF: 11 ==================================================================== Energy and force calculation @@ -488,12 +490,12 @@ Maximum force : 3.9114608862E-02 (Ha/Bohr) Time for force calculation : 0.075 (sec) Pressure : 1.3198016028E+01 (GPa) Maximum stress : 1.5593756246E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.400 (sec) +Time for stress calculation : 0.161 (sec) +MD step time : 6.467 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 30.976204044496 30.976204044496 20.6508026963307 +LATVEC_SCALE: 30.9762040444976 30.9762040444976 20.6508026963317 CHEB_DEGREE: 27 *************************************************************************** Reinitialization @@ -503,39 +505,39 @@ Mesh spacing : 0.347674 (Bohr) Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467719344E+00 3.193E-03 0.619 -2 -3.2467723794E+00 2.269E-03 0.563 -3 -3.2467724344E+00 2.993E-04 0.568 -4 -3.2467724528E+00 7.157E-05 0.556 -5 -3.2467724542E+00 4.139E-05 0.548 -6 -3.2467724550E+00 2.192E-05 0.543 -7 -3.2467724553E+00 5.147E-06 0.547 -8 -3.2467724553E+00 3.316E-06 0.533 -9 -3.2467724552E+00 1.055E-06 0.525 -10 -3.2467724548E+00 5.244E-07 0.511 -11 -3.2467724558E+00 2.955E-07 0.500 +1 -3.2467719344E+00 3.193E-03 0.586 +2 -3.2467723794E+00 2.269E-03 0.566 +3 -3.2467724344E+00 2.993E-04 0.569 +4 -3.2467724528E+00 7.157E-05 0.552 +5 -3.2467724542E+00 4.139E-05 0.547 +6 -3.2467724550E+00 2.192E-05 0.544 +7 -3.2467724553E+00 5.147E-06 0.548 +8 -3.2467724553E+00 3.316E-06 0.528 +9 -3.2467724552E+00 1.055E-06 0.524 +10 -3.2467724548E+00 5.244E-07 0.541 +11 -3.2467724558E+00 2.955E-07 0.503 Total number of SCF: 11 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2467724558E+00 (Ha/atom) Total free energy : -1.1688380841E+02 (Ha) -Band structure energy : -4.0501270406E+00 (Ha) +Band structure energy : -4.0501270405E+00 (Ha) Exchange correlation energy : -4.7104011769E+01 (Ha) Self and correction energy : -1.8563823969E+02 (Ha) -Entropy*kb*T : -3.2428471211E-02 (Ha) Fermi level : 1.2889888772E-01 (Ha) RMS force : 1.8503718981E-02 (Ha/Bohr) Maximum force : 4.1742026029E-02 (Ha/Bohr) -Time for force calculation : 0.075 (sec) +Time for force calculation : 0.073 (sec) Pressure : 1.3179440251E+01 (GPa) -Maximum stress : 1.5563529418E+01 (GPa) -Time for stress calculation : 0.162 (sec) -MD step time : 6.426 (sec) +Maximum stress : 1.5563529419E+01 (GPa) +Time for stress calculation : 0.161 (sec) +MD step time : 6.442 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 74.159 sec +Total walltime : 75.121 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index a28ee752..a3d6da66 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -1,3667 +1,3675 @@ - -################### Modules declaration and constant variables ################################################ -from __future__ import print_function -import os -import subprocess -import re -import sys -from datetime import datetime -import time -import glob -from shutil import copyfile -import math - -# Other parameters to run the test (can be changed by the user) -nprocs_tests = 24 # In default tests are run with 24 processors per node -nnodes_tests = 2 # In default tests are run with 1 node -npbs = 2 # By default (number of script files the tests are distributed to) -launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch -command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) -MPI_command = "srun" # MPI command to run the executable on the given cluster - - - -# Default tolerance -tols = {"F_tol": 1e-5, # Ha/Bohr - "E_tol": 1e-6, # Ha/atom - "stress_tol": 0.1, # in percent - "KEN_tol": 1e-6, # Ha/atom - "wall_tol": 10, # in percent - "CELL_tol": 0.01, # Bohr - "scfpos_tol": 0.01, # Bohr - "scfno_tol": 3, - "spin_tol": 0.001, # a.u. - "memused_tol": 10}# percent} - - - -# ----------------- SYSTEMS INFO ------------------------# -################################################################################################################ -SYSTEMS = { "systemname": ['BaTiO3_valgrind'], - "Tags": [['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'memcheck', 'gamma', 'orth', 'smear_gauss']], - "Tols": [[5e-5, 1e-4, 1e-1]], # E_tol(Ha/atom), F_tol, stress_tol(%) - } - -################################################################################################################ -SYSTEMS["systemname"].append('CuSi7') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'orth', 'smear_gauss','ECUT']) -SYSTEMS["Tols"].append([tols["E_tol"], 3e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('BaTiO3') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'orth', 'smear_gauss']) -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('Fe_spin') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'kpt', 'spin','orth','smear_fd']) -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('H2O_sheet') -SYSTEMS["Tags"].append(['surface', 'gga', 'potmix','orth','smear_fd','orient']) -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('H2O_wire') -SYSTEMS["Tags"].append(['wire', 'gga', 'denmix', 'kerker', 'orth','smear_fd','orient']) -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('O2_spin') -SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'denmix', 'kerker', 'orth','smear_fd']) -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('Si8_atom_geopt') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss']) -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('Si8_cell_geopt') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd']) -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('Si8_full_geopt') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_total_lbfgs','gamma','smear_fd']) -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('Si8_kpt_valgrind') -SYSTEMS["Tags"].append(['bulk', 'kpt', 'lda', 'potmix', 'memcheck','nonorth','smear_fd']) -SYSTEMS["Tols"].append([5e-5, 1e-4, 5.0]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('Si8_kpt') -SYSTEMS["Tags"].append(['bulk', 'kpt', 'gga', 'potmix','nonorth','smear_fd']) -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('Si8') -SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd']) -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('SiH4') -SYSTEMS["Tags"].append(['molecule', 'gga', 'denmix', 'kerker', 'orth','smear_gauss','bandgap']) -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('Au_fcc211') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'nonorth','smear_fd']) -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('Cu_FCC') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth','smear_fd']) -SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('Mg_hcp') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'nonorth','smear_fd', 'kpt']) -SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('MnAlCu2') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth','smear_fd', 'gamma']) -SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('MgO') -SYSTEMS["Tags"].append(['bulk','gga','potmix','nonorth','smear_gauss','nlcc','orient']) -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('MoS2') -SYSTEMS["Tags"].append(['surface','gga','potmix','nonorth','smear_fd','orient']) -SYSTEMS["Tols"].append([tols["E_tol"], 5e-6, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('He16_NVKG') -SYSTEMS["Tags"].append(['bulk','gga','potmix','orth','smear_fd','md_nvkg','gamma']) -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('He16_NVTNH') -SYSTEMS["Tags"].append(['bulk','lda','potmix','orth','smear_fd','md_nvtnh','gamma']) -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('LiF_NVKG') -SYSTEMS["Tags"].append(['bulk','gga','potmix','orth','smear_fd','md_nvkg','gamma']) -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('O2_spin_spinparal_NVKG') -SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'denmix', 'kerker', 'orth','smear_fd','paral','md_nvkg']) -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('Si2_kpt_paral') -SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','kpt','smear_fd', 'paral']) -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('Si2_domain_paral') -SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','kpt','smear_fd', 'paral']) -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('TiNi_monoclinic') -SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd','nlcc']) -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('P_triclinic') -SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd']) -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_quick') -SYSTEMS["Tags"].append(['bulk', 'lda', 'denmix', 'orth','gamma','smear_gauss']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('H2O_sheet_quick') -SYSTEMS["Tags"].append(['surface', 'gga', 'potmix', 'orth','gamma','smear_fd']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('H2O_wire_quick') -SYSTEMS["Tags"].append(['wire', 'gga', 'denmix', 'orth','gamma','smear_fd']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################### -SYSTEMS["systemname"].append('SiH4_quick') -SYSTEMS["Tags"].append(['molecule', 'gga', 'denmix', 'orth','gamma','smear_gauss']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('Al18Si18_NPTNH') -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) -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('Al16Si16_NPTNH_restart') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) -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('Al18Si18_NPTNH_lat23') -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) -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('Al18Si18_NPTNP') -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) -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('Al16Si16_NPTNP_restart') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) -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('Au_wire_d3') -SYSTEMS["Tags"].append(['wire', 'gga','d3']) -SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('BaTiO3_vdWDF1') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) -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_vdWDF2') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) -SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('C_HSE_aux') -SYSTEMS["Tags"].append(['bulk', 'HSE','gamma' 'nonorth','smear_fd','potmix']) -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_gamma_ortho_vdWDF1') -SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'orth', 'gamma','vdWDF']) -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_kpt_nonOrtho_vdWDF2') -SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'nonorth', 'kpt','vdWDF']) -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('MoS2_surface_d3') -SYSTEMS["Tags"].append(['surface', 'gga','d3','nonorth']) -SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('NaCl_PBE0') -SYSTEMS["Tags"].append(['bulk', 'PBE0','gamma' 'nonorth','smear_fd']) -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('O2_spin_HSE') -SYSTEMS["Tags"].append(['molecule', 'spin', 'HSE', 'denmix', 'kerker', 'orth','smear_gauss']) -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('PtAu_SOC') -SYSTEMS["Tags"].append(['bulk', 'SOC','kpt' 'nonorth','smear_gauss']) -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('Si2_kpt_PBE0') -SYSTEMS["Tags"].append(['bulk', 'PBE0','kpt' 'nonorth','smear_fd']) -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_vdWDF1') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) -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_vdWDF2') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) -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('Si8_atom_geopt_d3') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss','d3']) -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('Si8_cell_geopt_d3') -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd','d3']) -SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('SnO_bulk_d3') -SYSTEMS["Tags"].append(['bulk', 'gga','d3']) -SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('AlSi_orthogonal_quick_scf') -SYSTEMS["Tags"].append(['bulk', 'gga','orth','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('AlSi_primitive_quick_relax') -SYSTEMS["Tags"].append(['bulk', 'gga','nonorth','relax_atom_lbfgs','kpt','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('BN_primitive_quick_md') -SYSTEMS["Tags"].append(['bulk', 'lda','nonorth','md_nve','kpt','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('LiNbO2_primitive_quick_scf') -SYSTEMS["Tags"].append(['bulk', 'lda','nonorth','kpt','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('SiC_orthogonal_quick_relax') -SYSTEMS["Tags"].append(['bulk', 'lda','orth','relax_atom_lbfgs','gamma','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('TiO2_orthogonal_quick_md') -SYSTEMS["Tags"].append(['bulk', 'gga','orth','md_nve','gamma','fast']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -################################################################################################################ -SYSTEMS["systemname"].append('BaTiO3_scan') -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(%) -################################################################################################################ -SYSTEMS["systemname"].append('Si4_kpt_scan') -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(%) -################################################################################################################ -SYSTEMS["systemname"].append('Fe2_spin_scan_gamma') -SYSTEMS["Tags"].append(['bulk', 'spin', 'nonorth', '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('Fe2_spin_scan_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_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(%) -################################################################################################################## -SYSTEMS["systemname"].append('highT_Al') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) -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('highT_B4C_MD') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','md_nvkg']) -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('highT_BN') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'gga']) -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('highT_H') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) -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('highT_MgSiO3_valgrind') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','memcheck']) -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('highT_O8') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) -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('highT_Si8') -SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) -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('WSe2_cyclix') -SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) -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('HfSe2_cyclix') -SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) -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('FeCl2_cyclix_spin') -SYSTEMS["Tags"].append(['cyclix','spin']) -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('NiCl2_cyclix_spin') -SYSTEMS["Tags"].append(['cyclix','spin']) -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('WS2_cyclix_SOC') -SYSTEMS["Tags"].append(['cyclix','SOC']) -SYSTEMS["Tols"].append([tols["E_tol"], 2e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('MoS2_cyclix_SOC') -SYSTEMS["Tags"].append(['cyclix','SOC']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('Fe3_noncollinear') -SYSTEMS["Tags"].append(['molecule', 'gga','noncollinear','spin']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('FePt_noncollinear') -SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear','spin']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -SYSTEMS["systemname"].append('MnAu_noncollinear') -SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear','spin']) -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('CdS_bandstruct') -SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth', 'smear_fd', 'bandstruct']) -SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################## -# < Uncomment 3 lines below and fill in the details for the new systems> -# SYSTEMS["systemname"].append('??type the system name??') -# SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -# SYSTEMS["Tags"].append([??type the tags for the system as strings separated by comma??]) - - -#################################################################################################################### -###################################### DO NOT CHANGE ANYTHING BELOW ###################################### -#################################################################################################################### - - -################################################################################################################### -######################### Functions and main script (Don't change below this) ##################################### -################################################################################################################### -inplace_file_content = """ -{ - - Memcheck:User - fun:check_mem_is_defined_untyped - fun:walk_type - fun:walk_type_array - fun:check_mem_is_defined - fun:PMPI_Allreduce - ... -} -{ - - Memcheck:User - fun:check_mem_is_defined_untyped - fun:walk_type - fun:walk_type_array - fun:check_mem_is_defined - fun:PMPI_Reduce - ... -} -""" -home_directory=subprocess.check_output("pwd").strip() - -if os.path.exists('./../lib/sparc'): - os.system('cp ./../lib/sparc ./') - os.system('chmod +x sparc') - -def range_with_status(total): - #""" iterate from 0 to total and show progress in console """ - import sys - n = 0 - while n < total: - done = '#' * (n + 1) - todo = '-' * (total - n - 1) - s = '<{0}>'.format(done + todo) - if not todo: - s += '\n' - if n >= 0: - s = 'Test Status: ' + s - print(s, end='\r') - sys.stdout.flush() - yield n - n += 1 - -#def findsystems(tags, folder_address, filename_systeminfo): -def findsystems(tags_systems): - #""" Returns all the systems from SYSTEMS dictionary with tags matching with tags_systems """ - systems=[] - tags_export=[] - tols_export = [] - - s_all = SYSTEMS["systemname"] - tag_all = SYSTEMS["Tags"] - tol_all = SYSTEMS["Tols"] - for i in range(len(s_all)): - sys_name = s_all[i] - tags_sys = tag_all[i] - tol_sys = tol_all[i] - iftagsmatch = True - for tag_temp in tags_systems: - iftagsmatch = iftagsmatch and (tag_temp in tags_sys) - if iftagsmatch == True: - systems.append(sys_name) - tags_export.append(tags_sys) - tols_export.append(tol_sys) - - - # for keys in SYSTEMS: - # sys_name = keys - # tags_sys = SYSTEMS[keys] - # iftagsmatch = True - # for tag_temp in tags_systems: - # iftagsmatch = iftagsmatch and (tag_temp in tags_sys) - # if iftagsmatch == True: - # systems.append(sys_name) - # tags_export.append(tags_sys) - - data = [systems, tags_export, tols_export] - return(data) - - -def launchsystems(systems, memcheck, procs_nodes_cluster, ismempbs, ifVHQ, isorient, isserial): - #""" Launches the systems with memcheck, specified number of processors and with valgrid """ - with open("samplescript_cluster",'r') as f_samplePBS: - samplePBS_content_orj = [ line.strip() for line in f_samplePBS] - - for lines in samplePBS_content_orj: - if re.findall(r'nodes',lines) == ['nodes']: - nodes_ppn = re.findall(r'\d+',lines) - nodes_samplepbs = int(nodes_ppn[0]) - procs_samplepbs = int(nodes_ppn[1]) - if (nodes_samplepbs != nnodes_tests): - sys.exit("Number of nodes entered is not correct either in samplepbs file or on the top of test.py file\n") - - if (procs_samplepbs != nprocs_tests): - sys.exit("Number of processors entered is not correct either in samplepbs file or on the top of test.py file\n") - break - - jobID=[] - for i in range(len(systems)): - if memcheck[i] == True: - os.chdir(systems[i]) - f_inplace = open("inplace_reduce.supp","w") - f_inplace.write(inplace_file_content) - f_inplace.close() - os.chdir("./..") - countx=0 - for syst in systems: - os.chdir(syst) - if isorient[countx] == False: - if os.path.isdir("temp_run"): - files = glob.glob("temp_run/*") - for f in files: - os.remove(f) - if ifVHQ == True: - os.system("cp ./high_accuracy/*.inpt ./temp_run") - os.system("cp ./high_accuracy/*.ion ./temp_run") - # os.system("cp *.psp8 temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": - os.system("cp ./standard/*.restart ./temp_run") - if ifVHQ == False: - os.system("cp ./standard/*.inpt ./temp_run") - os.system("cp ./standard/*.ion ./temp_run") - # os.system("cp *.psp8 temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": - os.system("cp ./standard/*.restart ./temp_run") - else: - os.mkdir("temp_run") - if ifVHQ == True: - os.system("cp ./high_accuracy/*.inpt ./temp_run") - os.system("cp ./high_accuracy/*.ion ./temp_run") - # os.system("cp *.psp8 temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": - os.system("cp ./standard/*.restart ./temp_run") - if ifVHQ == False: - os.system("cp ./standard/*.inpt ./temp_run") - os.system("cp ./standard/*.ion ./temp_run") - # os.system("cp *.psp8 temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": - os.system("cp ./standard/*.restart ./temp_run") - else: - if os.path.isdir("temp_run1"): - files = glob.glob("temp_run1/*") - for f in files: - os.remove(f) - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation1/*.inpt ./temp_run1") - os.system("cp ./high_accuracy_orientation1/*.ion ./temp_run1") - # os.system("cp *.psp8 temp_run1") - else: - os.system("cp ./standard_orientation1/*.inpt ./temp_run1") - os.system("cp ./standard_orientation1/*.ion ./temp_run1") - # os.system("cp *.psp8 temp_run1") - else: - os.mkdir("temp_run1") - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation1/*.inpt ./temp_run1") - os.system("cp ./high_accuracy_orientation1/*.ion ./temp_run1") - # os.system("cp *.psp8 temp_run1") - else: - os.system("cp ./standard_orientation1/*.inpt ./temp_run1") - os.system("cp ./standard_orientation1/*.ion ./temp_run1") - # os.system("cp *.psp8 temp_run1") - - if os.path.isdir("temp_run2"): - files = glob.glob("temp_run2/*") - for f in files: - os.remove(f) - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation2/*.inpt ./temp_run2") - os.system("cp ./high_accuracy_orientation2/*.ion ./temp_run2") - # os.system("cp *.psp8 temp_run2") - else: - os.system("cp ./standard_orientation2/*.inpt ./temp_run2") - os.system("cp ./standard_orientation2/*.ion ./temp_run2") - # os.system("cp *.psp8 temp_run2") - else: - os.mkdir("temp_run2") - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation2/*.inpt ./temp_run2") - os.system("cp ./high_accuracy_orientation2/*.ion ./temp_run2") - # os.system("cp *.psp8 temp_run2") - else: - os.system("cp ./standard_orientation2/*.inpt ./temp_run2") - os.system("cp ./standard_orientation2/*.ion ./temp_run2") - # os.system("cp *.psp8 temp_run2") - - if os.path.isdir("temp_run3"): - files = glob.glob("temp_run3/*") - for f in files: - os.remove(f) - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation3/*.inpt ./temp_run3") - os.system("cp ./high_accuracy_orientation3/*.ion ./temp_run3") - # os.system("cp *.psp8 temp_run3") - else: - os.system("cp ./standard_orientation3/*.inpt ./temp_run3") - os.system("cp ./standard_orientation3/*.ion ./temp_run3") - # os.system("cp *.psp8 temp_run3") - else: - os.mkdir("temp_run3") - if ifVHQ == True: - os.system("cp ./high_accuracy_orientation3/*.inpt ./temp_run3") - os.system("cp ./high_accuracy_orientation3/*.ion ./temp_run3") - # os.system("cp *.psp8 temp_run3") - else: - os.system("cp ./standard_orientation3/*.inpt ./temp_run3") - os.system("cp ./standard_orientation3/*.ion ./temp_run3") - # os.system("cp *.psp8 temp_run3") - countx=countx+1 - os.chdir("./..") - - if ismempbs == True: - count = 0 - for syst in systems: - os.chdir(syst) - # nprocs = procs_sys[count] - # nnodes = int(math.ceil(nprocs/24.0)) - nprocs = procs_nodes_cluster[0] * procs_nodes_cluster[1] - nnodes = procs_nodes_cluster[1] - - samplePBS_content = [] - for lines in samplePBS_content_orj: - samplePBS_content.append(lines) - if memcheck[count] == True: - samplePBS_content.append("module purge") - samplePBS_content.append("module load gcc/8.3.0") - samplePBS_content.append("module load mvapich2/2.3.2") - samplePBS_content.append("module load mkl/19.0.5") - samplePBS_content.append("module load valgrind/3.16.1") - # samplePBS_content.append("module load valgrind") - #samplePBS_content.append("export MV2_USE_RDMA_CM=1") - index=0 - for lines in samplePBS_content: - # if re.findall(r'nodes',lines) == ['nodes']: - # if nprocs == 1: - # samplePBS_content[index] = "#PBS -l nodes="+str(nnodes)+":ppn="+str(1) - # else: - # samplePBS_content[index] = "#PBS -l nodes="+str(nnodes)+":ppn="+str(24) - # if re.findall(r'mem',lines) == ['mem'] or re.findall(r'pmem',lines) == ['pmem']: - # if nprocs == 1: - # samplePBS_content[index] = "#PBS -l mem=10gb" - # else: - # samplePBS_content[index] = "#PBS -l pmem=7gb" - if re.findall(r'mpirun',lines) == ['mpirun']: - samplePBS_content.remove(lines) - if re.findall(r'srun',lines) == ['srun']: - samplePBS_content.remove(lines) - index = index+1 - - if memcheck[count] == True: - samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./../inplace_reduce.supp --log-file=valgrind_out ./../../sparc -name "+syst+" -log_summary > "+syst+".log") - else: - samplePBS_content.append(MPI_command+" "+" ./../../sparc"+ " -name ./"+syst+" -log_summary > "+syst+".log") - if isorient[count] == False: - os.chdir("temp_run") - f_pbs = open("launch_"+syst+launch_cluster_extension,"w") - for lines in samplePBS_content: - f_pbs.write(lines+"\n") - f_pbs.close() - temp = "launch_"+syst+launch_cluster_extension - p = subprocess.check_output([command_launch_extension, temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - else: - if True: - # os.chdir("./..") - # os.system("pwd") - # print(syst) - # print(systems) - # print(isorient) - # print(count) - os.chdir("temp_run1") - f_pbs = open("launch_"+syst+launch_cluster_extension,"w") - for lines in samplePBS_content: - f_pbs.write(lines+"\n") - f_pbs.close() - temp = "launch_"+syst+launch_cluster_extension - p = subprocess.check_output(["qsub", temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - os.chdir("./..") - os.chdir("temp_run2") - f_pbs = open("launch_"+syst+launch_cluster_extension,"w") - for lines in samplePBS_content: - f_pbs.write(lines+"\n") - f_pbs.close() - temp = "launch_"+syst+launch_cluster_extension - p = subprocess.check_output(["qsub", temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - os.chdir("./..") - os.chdir("temp_run3") - f_pbs = open("launch_"+syst+launch_cluster_extension,"w") - for lines in samplePBS_content: - f_pbs.write(lines+"\n") - f_pbs.close() - temp = "launch_"+syst+launch_cluster_extension - p = subprocess.check_output(["qsub", temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - - # temp = "launch_"+syst+".pbs" - # p = subprocess.check_output(["qsub", temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - #print(jobID) - count=count+1 - os.chdir("./../..") - else: - count = 0 - countpbs = 1 - nprocs_grp = [] - nnodes_grp= [] - sys_grp =[] - memcheck_grp = [] - orient_grp=[] - if ifVHQ == True: - # count_sys_pbs = 2 - count_sys_pbs = int(len(systems)/npbs) + 1 - else: - count_sys_pbs = int(len(systems)/npbs) + 1 - # count_sys_pbs = 5 - if isserial: - count_sys_pbs = 1 - while count < len(systems): - nprocs_grp = [] - nnodes_grp= [] - sys_grp =[] - memcheck_grp = [] - samplePBS_content = [] - orient_grp=[] - for lines in samplePBS_content_orj: - samplePBS_content.append(lines) - if len(systems)-count > count_sys_pbs: - #nprocs_grp = [] - #nnodes_grp= [] - #sys_grp =[] - #memcheck_grp = [] - for cc in range(count_sys_pbs): - - # nprocs_grp.append(procs_sys[count+cc]) - # nnodes_grp.append(int(math.ceil(nprocs_grp[cc]/24.0))) - nprocs_grp.append(procs_nodes_cluster[0] * procs_nodes_cluster[1]) - nnodes_grp.append(procs_nodes_cluster[1]) - sys_grp.append(systems[count+cc]) - memcheck_grp.append(memcheck[count+cc]) - orient_grp.append(isorient[count+cc]) - count = count+count_sys_pbs - else: - #nprocs_grp = [] - #nnodes_grp= [] - #sys_grp =[] - #memcheck_grp = [] - for cc in range(len(systems) - count): - # nprocs_grp.append(procs_sys[count+cc]) - # nnodes_grp.append(int(math.ceil(nprocs_grp[cc]/24.0))) - nprocs_grp.append(procs_nodes_cluster[0] * procs_nodes_cluster[1]) - nnodes_grp.append(procs_nodes_cluster[1]) - sys_grp.append(systems[count+cc]) - memcheck_grp.append(memcheck[count+cc]) - orient_grp.append(isorient[count+cc]) - count = count+count_sys_pbs - - - - # if True in memcheck_grp: - # samplePBS_content.append("module purge") - # samplePBS_content.append("module load gcc/8.3.0") - # samplePBS_content.append("module load mvapich2/2.3.2") - # samplePBS_content.append("module load mkl/19.0.5") - # samplePBS_content.append("module load valgrind/3.16.1") - index1=0 - for lines in samplePBS_content: - # if re.findall(r'nodes',lines) == ['nodes']: - # if max(nprocs_grp) == 1: - # samplePBS_content[index1] = "#PBS -l nodes="+str(max(nnodes_grp))+":ppn="+str(1) - # else: - # samplePBS_content[index1] = "#PBS -l nodes="+str(max(nnodes_grp))+":ppn="+str(24) - # if re.findall(r'mem',lines) == ['mem'] or re.findall(r'pmem',lines) == ['pmem']: - # if max(nprocs_grp) == 1: - # samplePBS_content[index1] = "#PBS -l mem=10gb" - # else: - # samplePBS_content[index1] = "#PBS -l pmem=7gb" - if re.findall(r'mpirun',lines) == ['mpirun']: - samplePBS_content.remove(lines) - if re.findall(r'srun',lines) == ['srun']: - samplePBS_content.remove(lines) - index1 = index1+1 - - for ll in range(len(sys_grp)): - if memcheck_grp[ll] == False: - #text_temp = "mpirun -env MV2_ENABLE_AFFINITY=1 -env MV2_CPU_BINDING_POLICY=bunch -np "+str(nprocs_grp[ll])+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > "+sys_grp[ll]+".log"+"\n" - if orient_grp[ll] == False: - samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - else: - samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - else: - if orient_grp[ll] == False: - #text_temp = "mpirun -env MV2_ENABLE_AFFINITY=1 -env MV2_CPU_BINDING_POLICY=bunch -np "+str(nprocs_grp[ll])+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/temp_run/inplace_reduce.supp --log-file=valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > "+sys_grp[ll]+".log"+"\n" - samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - else: - samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run1/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run2/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run3/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+".log") - samplePBS_content.append("\n") - f_pbs = open("launch_"+str(countpbs)+launch_cluster_extension,"w") - for lines in samplePBS_content: - f_pbs.write(lines+"\n") - f_pbs.close() - temp = "launch_"+str(countpbs)+launch_cluster_extension - p = subprocess.check_output([command_launch_extension, temp]) - # p = str(p) - # q = p.split(".") - # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) - # jobID.append(int(q1.group(2))) - #print(jobID) - countpbs = countpbs+1 - # return jobID - -def isfinished(syst, isorientsys): - #""" Returns true if the "syst" has finished running """ - if isorientsys == False: - if os.path.isfile("./"+syst+"/temp_run/"+syst+".out"): - with open("./"+syst+"/temp_run/"+syst+".out",'r') as f_out: - f_out_content = [ line.strip() for line in f_out ] - if "Timing info" in f_out_content: - return True - else: - return False - f_out.close() - else: - return False - else: - if os.path.isfile("./"+syst+"/temp_run1/"+syst+".out") and os.path.isfile("./"+syst+"/temp_run2/"+syst+".out") and os.path.isfile("./"+syst+"/temp_run3/"+syst+".out"): - with open("./"+syst+"/temp_run1/"+syst+".out",'r') as f_out1: - f_out_content1 = [ line.strip() for line in f_out1 ] - with open("./"+syst+"/temp_run2/"+syst+".out",'r') as f_out2: - f_out_content2 = [ line.strip() for line in f_out2 ] - with open("./"+syst+"/temp_run3/"+syst+".out",'r') as f_out3: - f_out_content3 = [ line.strip() for line in f_out3 ] - if ("Timing info" in f_out_content1) and ("Timing info" in f_out_content2) and ("Timing info" in f_out_content3): - return True - else: - return False - f_out.close() - else: - return False - -def isfinishedJobsID(JobID): - # ''' If jobs are done running on the cluster ''' # - status = [] - for i in range(len(JobID)): - Id = jobID[i] - p=subprocess.check_output(["qstat",str(Id)]) - p = str(p) - q = re.findall(r'\b[RQC]\b',p) - if q == ['C']: - status.append(True) - else: - status.append(False) - if False in status: - return False - else: - return True - - -def ReadOutFile(filepath, isMD, geopt_typ, isSpin): - #""" Reads .out file from SPARC runs and reference """ - with open(filepath,'r') as f_out: - f_out_content = [ line.strip() for line in f_out ] - isPrintF = True - isPrintStress = False - isPrintPres = False - isPrintAtoms = True - isPrintCell = False - no_atoms = 0 - stressDim = 3 - - E = [] - walltime = [] - magnetization = [] - pressure = [] - index=0 - isbandgap = False - nstates=0 - - - for lines in f_out_content: - if re.findall(r"PRINT_FORCES",lines) == ['PRINT_FORCES']: - val_temp = re.findall(r'\d',lines) - val_temp = int(val_temp[0]) - if val_temp == 1: - isPrintF = True - elif val_temp == 0: - isPrintF = False - if re.findall(r"NSTATES",lines) == ['NSTATES']: - nstates_temp = re.findall(r'\d+',lines) - nstates = int(nstates_temp[0]) - if re.findall(r"PRINT_EIGEN",lines) == ['PRINT_EIGEN']: - prteigen_temp = re.findall(r'\d',lines) - if int(prteigen_temp[0]) == 1: - isbandgap = True - - if re.findall(r"PRINT_ATOMS",lines) == ['PRINT_ATOMS']: - val_temp = re.findall(r'\d',lines) - val_temp = int(val_temp[0]) - if val_temp == 1: - isPrintAtoms = True - elif val_temp == 0: - isPrintAtoms = False - if re.findall(r"CALC_STRESS",lines) == ['CALC_STRESS']: - val_temp = re.findall(r'\d',lines) - val_temp = int(val_temp[0]) - if val_temp == 1: - isPrintStress = True - elif val_temp == 0: - isPrintStress = False - if re.findall(r"CALC_PRES",lines) == ['CALC_PRES']: - val_temp = re.findall(r'\d',lines) - val_temp = int(val_temp[0]) - if val_temp == 1: - isPrintPres = True - elif val_temp == 0: - isPrintPres = False - if re.findall(r"Total number of atoms",lines) == ['Total number of atoms']: - atom_temp = re.findall(r'\d+',lines) - no_atoms = int(atom_temp[0]) - if re.findall(r"Free energy per atom",lines) == ['Free energy per atom']: - E_temp = re.findall(r'[+-]?\d+\.\d+[E][+-]\d+',lines) - E.append(float(E_temp[0])) - if re.findall(r"Total walltime",lines) == ['Total walltime']: - wall_temp = re.findall(r'\d+\.\d+',lines) - walltime.append(float(wall_temp[0])) - if isPrintPres == True: - if re.findall(r'Pressure',lines) == ['Pressure']: - pres_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b', lines) - pressure.append(float(pres_temp[0])) - if re.findall(r"BC",lines) == ['BC']: - if lines == ['BC: P P P']: - stressDim = 3 - if lines == ['BC: P P D'] or lines == ['BC: D P P'] or lines == ['BC: P D P']: - stressDim = 2 - if lines == ['BC: P D D'] or lines == ['BC: D D P'] or lines == ['BC: D P D']: - stressDim = 1 - if lines == ['BC: D D D']: - stressDim = 0 - if isSpin == True: - if isMD == True: - if re.findall(r'Total number of SCF',lines) == ['Total number of SCF']: - temp_spin = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_out_content[index-1]) - magnetization.append(float(temp_spin[1])) - else: - if re.findall(r'Total number of SCF',lines) == ['Total number of SCF']: - temp_spin = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_out_content[index-1]) - magnetization=float(temp_spin[1]) - - index=index+1 - if isMD == None and geopt_typ == None: - SCF_no = 0 - for lines in f_out_content: - if re.findall("Total number of SCF",lines): - SCF_no = float(re.findall("\d+",lines)[0]) - else: - MD_iter = len(E) - SCF_no=[] - for n_md in range(MD_iter): - SCF_no.append(0) - count1 = 0 - for lines in f_out_content: - if re.findall("Total number of SCF",lines): - # SCF_no.append(float(re.findall("\d+",lines)[0])) - SCF_no[count1] = float(re.findall("\d+",lines)[0]) - count1=count1+1 - - - if geopt_typ == "cell_relax": - isPrintF = False - isPrintCell = True - isPrintAtoms = False - isPrintStress = True - if geopt_typ == "atom_relax": - isPrintF = True - isPrintCell = False - isPrintAtoms = True - if geopt_typ == "full_relax": - isPrintF = True - isPrintCell = True - isPrintAtoms = True - isPrintStress = True - assert (no_atoms>0 and E != [] and walltime != []),"Problem in out file for system "+filepath - - Info = {"isPrintF": isPrintF, - "isPrintStress": isPrintStress, - "isPrintPres": isPrintPres, - "isPrintAtoms": isPrintAtoms, - "isbandgap": isbandgap, - "no_atoms": no_atoms, - "nstates": nstates, - "stressDim": stressDim, - "magnetization": magnetization, - "E": E, - "pressure": pressure, - "walltime": walltime, - "isPrintCell": isPrintCell, - "SCF_no": SCF_no} - return(Info) - -def ReadStaticFile(filepath, info_out): - - #""" Reads .static file from SPARC runs and reference """ - - with open(filepath,'r') as f_static: - f_static_content = [ line.strip() for line in f_static ] - force = [] - stress = [] - index=0 - - for lines in f_static_content: - if info_out["isPrintF"] == True: - if lines == 'Atomic forces (Ha/Bohr):': - F_tempscf =[] - for i in range(info_out["no_atoms"]): - line_temp = f_static_content[index+i+1] - F_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) - for j in range(len(F_atom_temp)): - F_atom_temp[j] = float(F_atom_temp[j]) - F_tempscf.append(F_atom_temp) - force=F_tempscf - if info_out["isPrintStress"] == True: - if lines == 'Stress (GPa):' or lines=='Stress (Ha/Bohr**2):' or lines=='Atomic forces (Ha/Bohr):': - St_tempscf =[] - for i in range(info_out["stressDim"]): - line_temp = f_static_content[index+i+1] - St_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) - for j in range(len(St_atom_temp)): - St_atom_temp[j] = float(St_atom_temp[j]) - St_tempscf.append(St_atom_temp) - stress=St_tempscf - index=index+1 - ### Error Handling ### - truth1 = True - truth2=True - if info_out["isPrintF"] and force !=[]: - truth1=True - elif info_out["isPrintF"]==False and force ==[]: - truth1=True - else: - truth1=False - if info_out["isPrintStress"] and stress !=[]: - truth2=True - elif info_out["isPrintStress"]==False and stress ==[]: - truth2=True - else: - truth2=False - assert (truth1 and truth2),"Problem in static file for system "+filepath - ### Error Handling ### - Info_static = {"stress": stress, - "force": force, - } - return(Info_static) - - - -def ReadGeoptFile(filepath, info_out): - - #""" Reads .geopt file from SPARC runs and reference """ - with open(filepath,'r') as f_geopt: - f_geopt_content = [ line.strip() for line in f_geopt ] - force = [] - stress = [] - scfpos = [] - cell = [] - - index = 0 - for lines in f_geopt_content: - if info_out["isPrintF"] == True: - if lines == ':F(Ha/Bohr):': - F_tempscf =[] - for i in range(info_out["no_atoms"]): - line_temp = f_geopt_content[index+i+1] - F_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) - for j in range(len(F_atom_temp)): - F_atom_temp[j] = float(F_atom_temp[j]) - F_tempscf.append(F_atom_temp) - force.append(F_tempscf) - if info_out["isPrintAtoms"] == True: - if lines == ':R(Bohr):': - pos_tempscf =[] - for i in range(info_out["no_atoms"]): - line_temp = f_geopt_content[index+i+1] - pos_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) - for j in range(len(pos_atom_temp)): - pos_atom_temp[j] = float(pos_atom_temp[j]) - pos_tempscf.append(pos_atom_temp) - scfpos.append(pos_tempscf) - if info_out["isPrintStress"] == True: - if lines == ':STRESS:': - St_tempscf =[] - for i in range(info_out["stressDim"]): - line_temp = f_geopt_content[index+i+1] - St_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) - for j in range(len(St_atom_temp)): - St_atom_temp[j] = float(St_atom_temp[j]) - St_tempscf.append(St_atom_temp) - stress.append(St_tempscf) - if info_out["isPrintCell"] == True: - if re.findall(r'CELL', lines) == ['CELL']: - cell_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',lines) - for k in range(len(cell_temp)): - cell_temp[k] = float(cell_temp[k]) - cell.append(cell_temp) - index=index+1 - ### Error Handling ### - truth1=True - truth2=True - truth3=True - truth4=True - if info_out["isPrintF"] and force !=[]: - truth1=True - elif info_out["isPrintF"]==False and force ==[]: - truth1=True - else: - truth1=False - if info_out["isPrintStress"] and stress !=[]: - truth2=True - elif info_out["isPrintStress"]==False and stress ==[]: - truth2=True - else: - truth2=False - if info_out["isPrintAtoms"] and scfpos !=[]: - truth3=True - elif info_out["isPrintAtoms"]==False and scfpos ==[]: - truth3=True - else: - truth3=False - if info_out["isPrintCell"] and cell !=[]: - truth4=True - elif info_out["isPrintCell"]==False and cell ==[]: - truth4=True - else: - truth4=False - - assert (truth1 and truth2 and truth3 and truth4),"Problem in geopt file for system "+filepath - ### Error Handling ### - Info_geopt = {"stress": stress, - "force": force, - "scfpos": scfpos, - "cell": cell} - return(Info_geopt) - - -def ReadAimdFile(filepath, info_out): - - #""" Reads .aimd file from SPARC runs and reference """ - with open(filepath,'r') as f_aimd: - f_aimd_content = [ line.strip() for line in f_aimd ] - force = [] - stress = [] - scfpos = [] - KEN = [] - ionic_stress = [] - velocity = [] - - index = 0 - for lines in f_aimd_content: - if re.findall(r':KEN:',lines) == [':KEN:']: - m = re.search(r'(\b:?KEN:?\s+)(\d\.\d+E[+-]\d+)\b',lines) - ken_temp = float(m.group(2)) - KEN.append(ken_temp) - if info_out["isPrintF"] == True: - if lines == ':F:': - F_tempMD = [] - for aa in range(info_out["no_atoms"]): - line_temp = f_aimd_content[index+aa+1] - F_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) - for j in range(len(F_atom_temp)): - F_atom_temp[j] = float(F_atom_temp[j]) - F_tempMD.append(F_atom_temp) - force.append(F_tempMD) - if True: - if lines == ':V:': - V_tempMD = [] - for aa in range(info_out["no_atoms"]): - line_temp = f_aimd_content[index+aa+1] - V_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) - for j in range(len(V_atom_temp)): - V_atom_temp[j] = float(V_atom_temp[j]) - V_tempMD.append(V_atom_temp) - velocity.append(V_tempMD) - - if info_out["isPrintStress"]: - if lines == ':STRESS:': - st_tempMD = [] - for bb in range(3): - line_temp = f_aimd_content[index+bb+1] - st_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) - for j in range(len(st_atom_temp)): - st_atom_temp[j] = float(st_atom_temp[j]) - st_tempMD.append(st_atom_temp) - ionic_stress.append(st_tempMD) - if info_out["isPrintStress"]: - if lines == ':STRIO:': - st_tempMD = [] - for bb in range(3): - line_temp = f_aimd_content[index+bb+1] - st_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) - for j in range(len(st_atom_temp)): - st_atom_temp[j] = float(st_atom_temp[j]) - st_tempMD.append(st_atom_temp) - stress.append(st_tempMD) - if info_out["isPrintAtoms"]: - if lines == ':R:': - pos_tempscf =[] - for i in range(info_out["no_atoms"]): - line_temp = f_aimd_content[index+i+1] - pos_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) - for j in range(len(pos_atom_temp)): - pos_atom_temp[j] = float(pos_atom_temp[j]) - pos_tempscf.append(pos_atom_temp) - scfpos.append(pos_tempscf) - index = index+1 - ### Error Handling ### - truth1=True - truth2=True - truth3=True - truth4=True - if info_out["isPrintF"] and force !=[]: - truth1=True - elif info_out["isPrintF"]==False and force ==[]: - truth1=True - else: - truth1=False - if info_out["isPrintStress"] and stress !=[] and ionic_stress != []: - truth2=True - elif info_out["isPrintStress"]==False and stress ==[] and ionic_stress == []: - truth2=True - else: - truth2=False - if info_out["isPrintAtoms"] and scfpos !=[]: - truth3=True - elif info_out["isPrintAtoms"]==False and scfpos ==[]: - truth3=True - else: - truth3=False - if KEN == []: - truth4 = False - assert (truth1 and truth2 and truth3 and truth4),"Problem in aimd file for system "+filepath - ### Error Handling ### - Info_aimd = {"stress": stress, - "ionic_stress": ionic_stress, - "velocity": velocity, - "force": force, - "scfpos": scfpos, - "KEN": KEN} - return(Info_aimd) - -def ReadEigenFile_molecule(filepath, info_out): - - if info_out["isbandgap"] == False: - bandgap = 0 - else: - with open(filepath,'r') as f_eigen: - f_eigen_content = [ line.strip() for line in f_eigen ] - index = 0 - for lines in f_eigen_content: - if re.findall(r'eigval',lines) == ['eigval']: - nstates = info_out["nstates"] - eigval =[] - occ =[] - n = [] - for ltemp in range(nstates): - band_info_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_eigen_content[index+1+ltemp]) - eigval.append(float(band_info_temp[0])) - band_info_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',f_eigen_content[index+1+ltemp]) - occ.append(float(band_info_temp[0])) - band_info_temp = re.findall(r'\b\d\b',f_eigen_content[index+1+ltemp]) - n.append(int(band_info_temp[0])) - for ltemp in range(nstates): - if occ[ltemp] < 0.01: - bandgap = eigval[ltemp] - eigval[ltemp-1] - break - index=index+1 - - return(bandgap) - - -def ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ): - memused =0 - if isorientsys == False: - memused =0 - ismemused=False - if ismempbs == True: - ismemused=True - if ifref == False: - with open("./temp_run/output.sparc",'r') as f_sparc: - f_sparc_content = [ line.strip() for line in f_sparc ] - else: - if ifVHQ == True: - with open("./high_accuracy/output.sparc",'r') as f_sparc: - f_sparc_content = [ line.strip() for line in f_sparc ] - else: - with open("./standard/output.sparc",'r') as f_sparc: - f_sparc_content = [ line.strip() for line in f_sparc ] - for lines in f_sparc_content: - line_str=re.findall(r'Rsrc Used:',lines) - if line_str == ['Rsrc Used:']: - temp1=re.findall(r'\d+',lines) - memused = float(temp1[-2]) - break - else: - memused =[] - ismemused=False - if ismempbs == True: - ismemused=True - if ifref == False: - with open("./temp_run1/output.sparc",'r') as f_sparc1: - f_sparc_content1 = [ line.strip() for line in f_sparc1 ] - with open("./temp_run2/output.sparc",'r') as f_sparc2: - f_sparc_content2 = [ line.strip() for line in f_sparc2 ] - with open("./temp_run3/output.sparc",'r') as f_sparc3: - f_sparc_content3 = [ line.strip() for line in f_sparc3 ] - else: - if ifVHQ == True: - with open("./high_accuracy_orientation1/output.sparc",'r') as f_sparc1: - f_sparc_content1 = [ line.strip() for line in f_sparc1 ] - with open("./high_accuracy_orientation2/output.sparc",'r') as f_sparc2: - f_sparc_content2 = [ line.strip() for line in f_sparc2 ] - with open("./high_accuracy_orientation3/output.sparc",'r') as f_sparc3: - f_sparc_content3 = [ line.strip() for line in f_sparc3 ] - else: - with open("./standard_orientation1/output.sparc",'r') as f_sparc1: - f_sparc_content1 = [ line.strip() for line in f_sparc1 ] - with open("./standard_orientation1/output.sparc",'r') as f_sparc2: - f_sparc_content2 = [ line.strip() for line in f_sparc2 ] - with open("./standard_orientation1/output.sparc",'r') as f_sparc3: - f_sparc_content3 = [ line.strip() for line in f_sparc3 ] - for lines in f_sparc_content1: - line_str=re.findall(r'Rsrc Used:',lines) - if line_str == ['Rsrc Used:']: - temp1=re.findall(r'\d+',lines) - memused.append(float(temp1[-2])) - break - for lines in f_sparc_content2: - line_str=re.findall(r'Rsrc Used:',lines) - if line_str == ['Rsrc Used:']: - temp1=re.findall(r'\d+',lines) - memused.append(float(temp1[-2])) - break - for lines in f_sparc_content3: - line_str=re.findall(r'Rsrc Used:',lines) - if line_str == ['Rsrc Used:']: - temp1=re.findall(r'\d+',lines) - memused.append(float(temp1[-2])) - break - if ifref == True: - memused=memused[0] - return ismemused,memused - - -def Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ): - memlost=0 - if isorientsys == False: - memlost=0 - ismemch = False - if ((memcheck==True) and (ifref == False)): - ismemch = True - with open("./temp_run/valgrind_out",'r') as f_valg: - f_valg_content = [ line.strip() for line in f_valg ] - #else: - #with open("valgrind_refout",'r') as f_valg: - #f_valg_content = [ line.strip() for line in f_valg ] - for lines in f_valg_content: - lost_str = re.findall(r'\bdefinitely lost\b',lines) - if lost_str ==['definitely lost']: - m = re.findall(r'\d+[,]?[\d+]*',lines) - memlost = float(m[1].replace(',','')) - break - else: - memlost=[] - ismemch = False - if ((memcheck==True) and (ifref == False)): - ismemch = True - with open("./temp_run1/valgrind_out",'r') as f_valg1: - f_valg_content1 = [ line.strip() for line in f_valg1 ] - with open("./temp_run2/valgrind_out",'r') as f_valg2: - f_valg_content2 = [ line.strip() for line in f_valg2 ] - with open("./temp_run3/valgrind_out",'r') as f_valg3: - f_valg_content3 = [ line.strip() for line in f_valg3 ] - #else: - #with open("valgrind_refout",'r') as f_valg: - #f_valg_content = [ line.strip() for line in f_valg ] - for lines in f_valg_content1: - lost_str = re.findall(r'\bdefinitely lost\b',lines) - if lost_str ==['definitely lost']: - m = re.findall(r'\d+[,]?[\d+]*',lines) - memlost.append(float(m[1].replace(',',''))) - break - for lines in f_valg_content2: - lost_str = re.findall(r'\bdefinitely lost\b',lines) - if lost_str ==['definitely lost']: - m = re.findall(r'\d+[,]?[\d+]*',lines) - memlost.append(float(m[1].replace(',',''))) - break - for lines in f_valg_content3: - lost_str = re.findall(r'\bdefinitely lost\b',lines) - if lost_str ==['definitely lost']: - m = re.findall(r'\d+[,]?[\d+]*',lines) - memlost.append(float(m[1].replace(',',''))) - break - return ismemch, memlost - - -def getInfo(syst,singlept,Type, ifref,memcheck, ismempbs, isspin, ifVHQ, isorientsys, tolerance): - #""" Reads from the output files (.out, .static, .aimd, .geopt, valgrind_out) of SPARC and returns the E, F, Stress, positions in a dictionary """ - - os.chdir(syst) - - - if (singlept == True): - # Extract energy, forces, stress, no of scf iteration, walltime, - #------------------------ Memecheck from valgrind ----------------------------# - ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memecheck from valgrind ----------------------------# - - #------------------------ Memory from output.sparc ----------------------------# - ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) - - - if ifref == False: - if isorientsys == False: - infout = ReadOutFile("./temp_run/"+syst+".out", None, None, isspin) - infstatic = ReadStaticFile("./temp_run/"+syst+".static", infout) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./temp_run/"+syst+".eigen", infout) - #------------------------ Bandgap ----------------------------# - else: - infout1 = ReadOutFile("./temp_run1/"+syst+".out", None, None, isspin) - infstatic1 = ReadStaticFile("./temp_run1/"+syst+".static", infout1) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./temp_run1/"+syst+".eigen", infout1) - #------------------------ Bandgap ----------------------------# - infout2 = ReadOutFile("./temp_run2/"+syst+".out", None, None, isspin) - infstatic2 = ReadStaticFile("./temp_run2/"+syst+".static", infout2) - infout3 = ReadOutFile("./temp_run3/"+syst+".out", None, None, isspin) - infstatic3 = ReadStaticFile("./temp_run3/"+syst+".static", infout3) - else: - if isorientsys == False: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy/"+syst+".refout", None, None, isspin) - infstatic = ReadStaticFile("./high_accuracy/"+syst+".refstatic", infout) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./high_accuracy/"+syst+".refeigen", infout) - #------------------------ Bandgap ----------------------------# - else: - infout = ReadOutFile("./standard/"+syst+".refout", None, None, isspin) - infstatic = ReadStaticFile("./standard/"+syst+".refstatic", infout) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./standard/"+syst+".refeigen", infout) - #------------------------ Bandgap ----------------------------# - else: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", None, None, isspin) - infstatic = ReadStaticFile("./high_accuracy_orientation1/"+syst+".refstatic", infout) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./high_accuracy_orientation1/"+syst+".refeigen", infout) - #------------------------ Bandgap ----------------------------# - else: - infout = ReadOutFile("./standard_orientation1/"+syst+".refout", None, None, isspin) - infstatic = ReadStaticFile("./standard_orientation1/"+syst+".refstatic", infout) - #------------------------ Bandgap ----------------------------# - bandgap = ReadEigenFile_molecule("./standard_orientation1/"+syst+".refeigen", infout) - #------------------------ Bandgap ----------------------------# - - if isorientsys == False or ifref == True: - E = infout["E"] - walltime = infout["walltime"] - SCF_no = infout["SCF_no"] - force = [] - pressure = [] - stress=[] - magnetization = infout["magnetization"] - if infout["isPrintF"] == True: - force = infstatic["force"] - if infout["isPrintStress"] == True: - stress = infstatic["stress"] - if infout["isPrintPres"] == True: - pressure = infout["pressure"] - no_atoms = infout["no_atoms"] - isbandgap = infout["isbandgap"] - else: - E=[ infout1["E"], infout2["E"], infout3["E"]] - SCF_no = infout1["SCF_no"] - walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] - force = [] - pressure = [] - stress=[] - magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] - if infout1["isPrintF"] == True: - force = infstatic1["force"]#[infstatic1["force"],infstatic2["force"],infstatic3["force"]] - if infout1["isPrintStress"] == True: - stress = infstatic1["stress"]#[infstatic1["stress"],infstatic2["stress"],infstatic3["stress"]] - if infout1["isPrintPres"] == True: - pressure = infout1["pressure"]#[infout1["pressure"],infout1["pressure"],infout1["pressure"]] - no_atoms = infout1["no_atoms"] - isbandgap = infout1["isbandgap"] - - Info = {"Type": "singlept", - "isspin": isspin, - "ismemcheck": ismemch, - "ismemused": ismemused, - "isbandgap": isbandgap, - "bandgap": bandgap, - "energy": E, - "force": force, - "stress": stress, - "walltime": walltime, - "memlost": memlost, - "memused": memused, - "magnetization": magnetization, - "pressure": pressure, - "no_atoms": no_atoms, - "isorient": isorientsys, - "tolerance": tolerance, - "SCF_no": SCF_no, - "bandgap": bandgap} - - os.chdir("./..") - return(Info) - - elif ((singlept == False) and (Type == "relax_atom")): - - #------------------------ Memecheck from valgrind ----------------------------# - ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memecheck from valgrind ----------------------------# - - #------------------------ Memory from output.sparc ----------------------------# - ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memory from output.sparc ----------------------------# - if ifref == False: - if isorientsys == False: - infout = ReadOutFile("./temp_run/"+syst+".out", False, "atom_relax", isspin) - infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) - else: - infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "atom_relax", isspin) - infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) - infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "atom_relax", isspin) - infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) - infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "atom_relax", isspin) - infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) - else: - if isorientsys == False: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "atom_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard/"+syst+".refout", False, "atom_relax", isspin) - infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) - else: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "atom_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "atom_relax", isspin) - infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) - if isorientsys == False or ifref == True: - E = infout["E"] - SCF_no = infout["SCF_no"] - walltime = infout["walltime"] - scfpos = infgeopt["scfpos"] - force = [] - pressure = infout["pressure"] - magnetization = infout["magnetization"] - if infout["isPrintF"] == True: - force = infgeopt["force"] - no_atoms = infout["no_atoms"] - else: - E = [infout1["E"],infout2["E"],infout3["E"]] - SCF_no = infout1["SCF_no"] - walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] - scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] - force = [] - pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] - magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] - if infout1["isPrintF"] == True: - force = infgeopt1["force"]#[infgeopt1["force"],infgeopt2["force"],infgeopt3["force"]] - no_atoms = infout1["no_atoms"] - - Info = {"Type": "relax_atom", - "isspin": isspin, - "ismemcheck": ismemch, - "ismemused": ismemused, - "energy": E, - "walltime": walltime, - "force": force, - "scfpos": scfpos, - "memlost": memlost, - "memused": memused, - "magnetization": magnetization, - "pressure": pressure, - "no_atoms": no_atoms, - "isorient": isorientsys, - "tolerance": tolerance, - "SCF_no": SCF_no} - - os.chdir("./..") - return(Info) - - elif ((singlept == False) and (Type == "relax_cell")): - #------------------------ Memecheck from valgrind ----------------------------# - ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memecheck from valgrind ----------------------------# - - #------------------------ Memory from output.sparc ----------------------------# - ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memory from output.sparc ----------------------------# - if ifref == False: - if isorientsys == False: - infout = ReadOutFile("./temp_run/"+syst+".out", False, "cell_relax", isspin) - infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) - else: - infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "cell_relax", isspin) - infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) - infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "cell_relax", isspin) - infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) - infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "cell_relax", isspin) - infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) - else: - if isorientsys == False: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "cell_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard/"+syst+".refout", False, "cell_relax", isspin) - infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) - else: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "cell_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "cell_relax", isspin) - infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) - - if isorientsys == False or ifref == False: - E = infout["E"] - SCF_no = infout["SCF_no"] - walltime = infout["walltime"] - scfpos = infgeopt["scfpos"] - cell = infgeopt["cell"] - stress = [] - magnetization = infout["magnetization"] - pressure=[] - if infout["isPrintPres"] == True: - pressure = infout["pressure"] - if infout["isPrintStress"] == True: - stress = infgeopt["stress"] - no_atoms = infout["no_atoms"] - else: - E = [infout1["E"],infout2["E"],infout3["E"]] - SCF_no = infout1["SCF_no"] - walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] - scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] - cell = infgeopt1["cell"]#[infgeopt1["cell"],infgeopt2["cell"],infgeopt3["cell"]] - stress = [] - magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] - pressure=[] - if infout1["isPrintPres"] == True: - pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] - if infout1["isPrintStress"] == True: - stress = infgeopt1["stress"]#[infgeopt1["stress"],infgeopt2["stress"],infgeopt3["stress"]] - no_atoms = infout1["no_atoms"] - - Info = {"Type": "relax_cell", - "isspin": isspin, - "ismemcheck": ismemch, - "ismemused": ismemused, - "energy": E, - "walltime": walltime, - "cell": cell, - "memlost": memlost, - "memused": memused, - "magnetization": magnetization, - "pressure": pressure, - "no_atoms": no_atoms, - "isorient": isorientsys, - "tolerance": tolerance, - "SCF_no": SCF_no} - - - - - os.chdir("./..") - return(Info) - - elif ((singlept == False) and (Type == "relax_total")): - #------------------------ Memecheck from valgrind ----------------------------# - ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memecheck from valgrind ----------------------------# - - #------------------------ Memory from output.sparc ----------------------------# - ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memory from output.sparc ----------------------------# - if ifref == False: - if isorientsys == False: - infout = ReadOutFile("./temp_run/"+syst+".out", False, "full_relax", isspin) - infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) - else: - infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "cell_relax", isspin) - infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) - infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "cell_relax", isspin) - infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) - infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "cell_relax", isspin) - infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) - - else: - if isorientsys == False: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "full_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard/"+syst+".refout", False, "full_relax", isspin) - infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) - else: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "full_relax", isspin) - infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) - else: - infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "full_relax", isspin) - infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) - if isorientsys == False or ifref == True: - E = infout["E"] - SCF_no = infout["SCF_no"] - walltime = infout["walltime"] - scfpos = infgeopt["scfpos"] - cell = infgeopt["cell"] - stress = [] - force = [] - pressure = infout["pressure"] - magnetization = infout["magnetization"] - if infout["isPrintStress"] == True: - stress = infgeopt["stress"] - if infout["isPrintF"] == True: - force = infgeopt["force"] - no_atoms = infout["no_atoms"] - else: - E = [infout1["E"],infout2["E"],infout3["E"]] - SCF_no = infout1["SCF_no"] - walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] - scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] - cell = infgeopt1["cell"]#[infgeopt1["cell"],infgeopt2["cell"],infgeopt3["cell"]] - stress = [] - force = [] - pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] - magnetization = infout["magnetization"] - if infout1["isPrintStress"] == True: - stress = infgeopt1["stress"]#[infgeopt1["stress"],infgeopt2["stress"],infgeopt3["stress"]] - if infout1["isPrintF"] == True: - force = infgeopt1["force"]#[infgeopt1["force"],infgeopt2["force"],infgeopt3["force"]] - no_atoms = infout1["no_atoms"] - - Info = {"Type": "relax_total", - "isspin": isspin, - "ismemcheck": ismemch, - "ismemused": ismemused, - "energy": E, - "stress": stress, - "walltime": walltime, - "cell": cell, - "memlost": memlost, - "memused": memused, - "magnetization": magnetization, - "pressure": pressure, - "no_atoms": no_atoms, - "scfpos": scfpos, - "isorient": isorientsys, - "tolerance": tolerance, - "SCF_no": SCF_no} - - - os.chdir("./..") - return(Info) - - elif ((singlept == False) and (Type == "MD")): - #------------------------ Memecheck from valgrind ----------------------------# - ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memecheck from valgrind ----------------------------# - - #------------------------ Memory from output.sparc ----------------------------# - ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) - - #------------------------ Memory from output.sparc ----------------------------# - if ifref == False: - if isorientsys == False: - infout = ReadOutFile("./temp_run/"+syst+".out", True, "None", isspin) - infaimd = ReadAimdFile("./temp_run/"+syst+".aimd", infout) - else: - infout1 = ReadOutFile("./temp_run1/"+syst+".out", True, "None", isspin) - infaimd1 = ReadAimdFile("./temp_run1/"+syst+".aimd", infout1) - infout2 = ReadOutFile("./temp_run2/"+syst+".out", True, "None", isspin) - infaimd2 = ReadAimdFile("./temp_run2/"+syst+".aimd", infout2) - infout3 = ReadOutFile("./temp_run3/"+syst+".out", True, "None", isspin) - infaimd3 = ReadAimdFile("./temp_run3/"+syst+".aimd", infout3) - else: - if isorientsys == False: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy/"+syst+".refout", True, "None", isspin) - infaimd = ReadAimdFile("./high_accuracy/"+syst+".refaimd", infout) - else: - infout = ReadOutFile("./standard/"+syst+".refout", True, "None", isspin) - infaimd = ReadAimdFile("./standard/"+syst+".refaimd", infout) - else: - if ifVHQ == True: - infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", True, "None", isspin) - infaimd = ReadAimdFile("./high_accuracy_orientation1/"+syst+".refaimd", infout) - else: - infout = ReadOutFile("./standard_orientation1/"+syst+".refout", True, "None", isspin) - infaimd = ReadAimdFile("./standard_orientation1/"+syst+".refaimd", infout) - if isorientsys == False or ifref == True: - E = infout["E"] - SCF_no = infout["SCF_no"] - walltime = infout["walltime"] - KEN = infaimd["KEN"] - pressure=infout["pressure"] - velocity = infaimd["velocity"] - - scfpos = [] - stress = [] - force = [] - ionic_stress = [] - magnetization = infout["magnetization"] - if infout["isPrintStress"] == True: - stress = infaimd["stress"] - ionic_stress = infaimd["ionic_stress"] - if infout["isPrintF"] == True: - force = infaimd["force"] - if infout["isPrintAtoms"] == True: - scfpos = infaimd["scfpos"] - no_atoms = infout["no_atoms"] - else: - E = [infout1["E"],infout2["E"],infout3["E"]] - SCF_no = infout1["SCF_no"] - walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] - KEN = infaimd1["KEN"]#[infaimd1["KEN"],infaimd2["KEN"],infaimd3["KEN"]] - pressure=infout1["pressure"] - velocity = infaimd1["velocity"] - scfpos = [] - stress = [] - force = [] - magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] - if infout1["isPrintStress"] == True: - stress = infaimd1["stress"]#[infaimd1["stress"],infaimd2["stress"],infaimd3["stress"]] - ionic_stress = infaimd1["ionic_stress"] - if infout1["isPrintF"] == True: - force = infaimd1["force"]#[infaimd1["force"],infaimd2["force"],infaimd3["force"]] - if infout1["isPrintAtoms"] == True: - scfpos = infaimd1["scfpos"]#[infaimd1["scfpos"],infaimd2["scfpos"],infaimd3["scfpos"]] - no_atoms = infout1["no_atoms"] - if True: - Info = {"Type": "MD", - "isspin": isspin, - "ismemcheck": ismemch, - "force": force, - "stress": stress, - "ionic_stress": ionic_stress, - "velocity": velocity, - "ismemused": ismemused, - "energy": E, - "walltime": walltime, - "scfpos": scfpos, - "KEN": KEN, - "memlost": memlost, - "memused": memused, - "magnetization": magnetization, - "no_atoms": no_atoms, - "isorient": isorientsys, - "tolerance": tolerance, - "SCF_no": SCF_no} - - - os.chdir("./..") - return(Info) -def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): - - now = datetime.now() # current date and time - - year = now.strftime("%Y") - month = now.strftime("%m") - day = now.strftime("%d") - time = now.strftime("%H:%M:%S") - date_time = now.strftime("%m/%d/%Y, %H:%M:%S") - - # E_tol = tols["E_tol"] - # F_tol = tols["F_tol"] - CELL_tol = tols["CELL_tol"] - wall_tol = tols["wall_tol"] - scfno_tol = tols["scfno_tol"] - scfpos_tol = tols["scfpos_tol"] - KEN_tol = tols["KEN_tol"] - # stress_tol = tols["stress_tol"] - spin_tol = tols["spin_tol"] - memused_tol = tols["memused_tol"] - ########## Error calculation ###################### - Ener_error = [] - test_status=[] - texttoprint=[] - Error_message_global = [] - Warning_message_global = [] - Wall_error = [] - - for i in range(len(systems)): - info_temp = data_info[i] - info_run = info_temp['a'] - info_ref = info_temp['b'] - E_tol = info_run["tolerance"][0] - F_tol = info_run["tolerance"][1] - stress_tol = info_run["tolerance"][2] - if len(info_temp) == 3: - isabinit = True - info_abinit = info_temp['c'] - else: - isabinit = False - if info_run["Type"]=="singlept": - memlost=0 - text1='' - err_memused = 0 - text2='' - errspin = 0 - text3='' - warning_message = "" - no_atoms = info_run["no_atoms"] - if info_run["isbandgap"] == True: - err_bandgap = abs(info_run["bandgap"] - info_ref["bandgap"]) - else: - err_bandgap = 0 - if info_run["isspin"] == True: - if info_run["isorient"] == False: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = abs(magnetization_run - magnetization_ref) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = abs(magnetization_run - magnetization_abinit) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - else: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - - if info_run["ismemused"] == True: - if info_run["isorient"] == False: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = (memused_run - memused_ref)/memused_ref *100 - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - else: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - - if info_run["ismemcheck"]==True: - if info_run["isorient"] == False: - memlost = info_run["memlost"] - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - else: - memlost = info_run["memlost"] - memlost = max(memlost) - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - if info_run["isorient"] == False: - E_sys_err = abs(info_run["energy"][0]-info_ref["energy"][0]) - else: - E_sys_err = max([abs(info_run["energy"][0][0]-info_ref["energy"][0]),abs(info_run["energy"][1][0]-info_ref["energy"][0]),abs(info_run["energy"][2][0]-info_ref["energy"][0])]) - if isabinit == True: - if info_run["isorient"] == False: - E_abinit_err = abs(info_run["energy"][0]-(info_abinit["energy"][0])) - else: - E_abinit_err = max([abs(info_run["energy"][0][0]-(info_abinit["energy"][0])),abs(info_run["energy"][0][1]-(info_abinit["energy"][0])),abs(info_run["energy"][0][2]-(info_abinit["energy"][0]))]) - Ener_error.append(E_sys_err) - F_ref = info_ref["force"] - F_run = info_run["force"] - - SCF_no_ref = info_ref["SCF_no"] - SCF_no_run = info_run["SCF_no"] - - Error_SCF_no = SCF_no_run - SCF_no_ref; - if Error_SCF_no < 0: - warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref)+") than the reference" - elif Error_SCF_no > 0: - warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref)+") than the reference" - - - if isabinit == True: - F_abinit = info_run["force"] - force_error=[] - stress_error=[] - if isabinit == True: - force_error_abinit=[] - stress_error_abinit=[] - for j in range(len(F_ref)): - force_error.append([abs(F_ref[j][0]-F_run[j][0]),abs(F_ref[j][1]-F_run[j][1]),abs(F_ref[j][2]-F_run[j][2])]) - if len(sum(force_error,[]))>0: - force_error = max(sum(force_error,[])) - else: - force_error = 0 - - if isabinit == True: - for j in range(len(F_ref)): - force_error_abinit.append([abs(F_abinit[j][0]-F_run[j][0]),abs(F_abinit[j][1]-F_run[j][1]),abs(F_abinit[j][2]-F_run[j][2])]) - force_error_abinit = max(sum(force_error_abinit,[])) - - stress_run = info_run["stress"] - stress_ref = info_ref["stress"] - if isabinit == True: - stress_abinit = info_abinit["stress"] - - for j in range(len(stress_run)): - temp =[] - for jj in range(len(stress_run[j])): - if abs(stress_ref[j][jj]) > 0.01: - temp.append((abs(stress_ref[j][jj]-stress_run[j][jj]))*100/abs(stress_ref[j][jj])) - else: - temp.append(0) - stress_error.append(temp) - #stress_error.append([(abs(stress_ref[j][0]-stress_run[j][0]))*100/abs(stress_ref[j][0]),(abs(stress_ref[j][1]-stress_run[j][1]))*100/abs(stress_ref[j][1]),(abs(stress_ref[j][2]-stress_run[j][2]))*100/abs(stress_ref[j][2])]) - if len(sum(stress_error,[])) >0: - stress_error = max(sum(stress_error,[])) - else: - stress_error = 0 - if isabinit == True: - stress_error_abinit=[] - for j in range(len(stress_run)): - temp =[] - for jj in range(len(stress_run[j])): - if abs(stress_abinit[j][jj]) > 0.01: - temp.append((abs(stress_abinit[j][jj]-stress_run[j][jj]))*100/abs(stress_ref[j][jj])) - else: - temp.append(0) - stress_error_abinit.append(temp) - # stress_error_abinit.append(temp) - #stress_error_abinit.append([100*(abs(stress_abinit[j][0]-stress_run[j][0]))/abs(stress_abinit[j][0]),100*(abs(stress_abinit[j][1]-stress_run[j][1]))/abs(stress_abinit[j][1]),100*(abs(stress_abinit[j][2]-stress_run[j][2]))/abs(stress_abinit[j][2])]) - stress_error_abinit = max(sum(stress_error_abinit,[])) - #maxF_err=max(sum(force_error,[])) - #maxSt_err = max(sum(stress_error,[])) - - walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 - - if isparallel == False or info_run["ismemcheck"] == True: - walltime_error = 0 - - #scfno_error = abs(info_run["scfno"][0]-info_ref["scfno"][0]) - Wall_error.append(walltime_error) - if walltime_error < 0: - warning_message=warning_message+" Walltime is smaller than the reference" - if walltime_error > wall_tol: - warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" - - text="System name: "+systems[i]+"\n"+"Single Point Calculation \nEnergy error (Ha/atom): "+ str(E_sys_err)+"\nForce error (Ha/Bohr): "+'{0:1.2e}'.format(force_error)+"\n" - #for j in range(no_atoms): - #text = text+'{0:1.2e}'.format(force_error[j][0])+" "+'{0:1.2e}'.format(force_error[j][1])+" "+'{0:1.2e}'.format(force_error[j][2])+"\n" - text = text+"Stress (%) error: "+ '{0:1.2e}'.format(stress_error)+"\n" - text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" - #for j in range(3): - #text = text+'{0:1.2e}'.format(stress_error[j][0])+" "+'{0:1.2e}'.format(stress_error[j][1])+" "+'{0:1.2e}'.format(stress_error[j][2])+"\n" - if isparallel == True and info_run["ismemcheck"] == False: - text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" - if info_run["isbandgap"] == True: - text = text+"Bandgap error (Ha): "+'{0:1.2e}'.format(err_bandgap)+"\n" - #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" - if isabinit == True: - text = text+"Error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ '{0:1.2e}'.format(E_abinit_err)+"\n" - text = text+"Force error (Ha/Bohr): "+ '{0:1.2e}'.format(force_error_abinit)+"\n" - #for j in range(no_atoms): - #text = text+'{0:1.2e}'.format(force_error_abinit[j][0])+" "+'{0:1.2e}'.format(force_error_abinit[j][1])+" "+'{0:1.2e}'.format(force_error_abinit[j][2])+"\n" - text = text+"Stress error (%): " +'{0:1.2e}'.format(stress_error_abinit)+ "\n" - #for j in range(3): - #text = text+'{0:1.2e}'.format(stress_error_abinit[j][0])+" "+'{0:1.2e}'.format(stress_error_abinit[j][1])+" "+'{0:1.2e}'.format(stress_error_abinit[j][2])+"\n" - - text=text+text1+text2+text3 - Failure_text="" - if (err_bandgap <= 0.001 and Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and force_error <= F_tol and stress_error <= stress_tol and memlost == 0): - test_status.append("passed") - text="Test Result: Passed \n"+text - else: - Failure_text = Failure_text+"Test for this system "+" failed in: " - if (errspin > spin_tol): - Failure_text = Failure_text + "Spin polarization, " - if (E_sys_err > E_tol): - Failure_text = Failure_text + "Energy, " - if (force_error > F_tol): - Failure_text = Failure_text + "Force, " - if (stress_error > stress_tol): - Failure_text = Failure_text + "Stress, " - if (memlost > 0): - Failure_text = Failure_text + "Memory leak, " - if (Error_SCF_no > scfno_tol): - Failure_text = Failure_text + "Number of SCF iterations, " - Error_message_global.append(Failure_text) - - test_status.append("failed") - text="Test Result: Failed \n"+text - #print(len(texttoprint)) - if walltime_error > wall_tol: - text = text + "Warning: walltime exceeded" - if err_memused > memused_tol: - text = text + "Warning: Memory used exceeded" - - texttoprint.append(text) - Warning_message_global.append(warning_message) - - - elif info_run["Type"]=="relax_atom": - memlost=0 - text1='' - err_memused = 0 - text2='' - errspin = 0 - warning_message = "" - text3='' - E_run = info_run["energy"] - no_atoms = info_run["no_atoms"] - relax_steps = len(E_run) - if info_run["isspin"] == True: - if info_run["isorient"] == False: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = abs(magnetization_run - magnetization_ref) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = abs(magnetization_run - magnetization_abinit) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - else: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - - if info_run["ismemused"] == True: - if info_run["isorient"] == False: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = (memused_run - memused_ref)/memused_ref *100 - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - else: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - - if info_run["ismemcheck"]==True: - if info_run["isorient"] == False: - memlost = info_run["memlost"] - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - else: - memlost = info_run["memlost"] - memlost = max(memlost) - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - if len(info_run["energy"]) != len(info_ref["energy"]): - # test_status.append("failed") - text = "System name: "+systems[i]+"\n"+"Warning: different relaxation iterations for the convergence!" - E_ref = info_ref["energy"] - E_run = info_run["energy"] - - SCF_no_ref = info_ref["SCF_no"] - SCF_no_run = info_run["SCF_no"] - Error_SCF_no=0 - if len(SCF_no_ref)!=len(SCF_no_run): - warning_message = "Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" - else: - Error_SCF_no = [] - for scfno in range(len(SCF_no_run)): - Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) - Error_SCF_no1=Error_SCF_no - Error_SCF_no = max(Error_SCF_no) - if Error_SCF_no < 0: - warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - elif Error_SCF_no > 0: - warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - - - if isabinit == True: - E_abinit = info_abinit["energy"] - scfpos_abinit = info_abinit["scfpos"] - if info_run["isorient"] == False: - E_err_abinit = abs(E_run[-1]-(E_abinit[-1])/no_atoms) - else: - E_err_abinit = max([abs(E_run[0][-1]-(E_abinit[-1])/no_atoms),abs(E_run[1][-1]-(E_abinit[-1])/no_atoms),abs(E_run[2][-1]-(E_abinit[-1])/no_atoms)]) - if info_run["isorient"] == False: - E_err=abs(E_ref[-1]-E_run[-1]) - else: - E_err=max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) - E_sys_err = E_err - Ener_error.append(E_sys_err) - scfpos_run = info_run["scfpos"] - scfpos_ref = info_ref["scfpos"] - - #relax_steps = len(F_run) - #F_error = [] - #F_error_relax=[] - temp_scfpos=[] - temp_scfpos_abinit = [] - #temp= [] - for k in range(len(scfpos_run[0])): - temp_scfpos.append([abs(scfpos_run[-1][k][0]-scfpos_ref[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_ref[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_ref[-1][k][2])]) - if isabinit == True: - temp_scfpos_abinit.append([abs(scfpos_run[-1][k][0]-scfpos_abinit[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_abinit[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_abinit[-1][k][2])]) - temp_scfpos = sum(temp_scfpos,[]) - scfpos_err = max(temp_scfpos) - if isabinit == True: - temp_scfpos_abinit = sum(temp_scfpos_abinit,[]) - scfpos_err_abinit = max(temp_scfpos_abinit) - - # scfno_run = info_run["scfno"] - # scfno_ref = info_ref["scfno"] - # scfno_error = [] - # for j in range(len(scfno_run)): - # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) - # scfno_error = scfno_error[-1] - - walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 - - if isparallel == False or info_run["ismemcheck"] == True: - walltime_error = 0 - Wall_error.append(walltime_error) - if walltime_error < 0: - warning_message=warning_message+" Walltime is smaller than the reference" - if walltime_error > wall_tol: - warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" - - text = "System name: "+systems[i]+"\n"+"Atom position relaxation\n" - text = text+ "Error in energy in the final relaxed position (Ha/atom): "+ '{0:1.2e}'.format(E_err) +" \n" - text = text+ "Error in the final relaxed atom position (Bohr): "+ '{0:1.2e}'.format(scfpos_err) +" \n" - text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" - if isparallel == True and info_run["ismemcheck"] == False: - text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" - if isabinit == True: - text = text+"Corresponding error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ '{0:1.2e}'.format(E_err_abinit)+"\n" - text = text+"Atom position error (Bohr): "+'{0:1.2e}'.format(scfpos_err_abinit) +" \n" - text = text+text1+text2+text3 - Failure_text="" - if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and scfpos_err <= scfpos_tol and memlost == 0): - test_status.append("passed") - text="Test Result: Passed \n"+text - else: - Failure_text = Failure_text+"Test for this system "+" failed in: " - if (errspin > spin_tol): - Failure_text = Failure_text + "Spin polarization, " - if (E_sys_err > E_tol): - Failure_text = Failure_text + "Energy, " - if (scfpos_err > scfpos_tol): - Failure_text = Failure_text + "Relaxed position, " - if (Error_SCF_no > scfno_tol): - Failure_text = Failure_text + "Number of SCF iterations, " - if (memlost > 0): - Failure_text = Failure_text + "Memory leak, " - Error_message_global.append(Failure_text) - - test_status.append("failed") - text="Test Result: Failed\n"+text - if walltime_error > wall_tol: - text = text + "Warning: walltime exceeded" - if err_memused > memused_tol: - text = text + "Warning: Memory used exceeded" - texttoprint.append(text) - Warning_message_global.append(warning_message) - - - elif info_run["Type"]=="relax_cell": - memlost=0 - text1='' - err_memused = 0 - text2='' - errspin = 0 - warning_message = "" - text3='' - if info_run["isspin"] == True: - if info_run["isorient"] == False: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = abs(magnetization_run - magnetization_ref) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - # if isabinit == True: - # magnetization_abinit = info_abinit["magnetization"] - # errspinabinit = abs(magnetization_run - magnetization_abinit) - # text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - else: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - # if isabinit == True: - # magnetization_abinit = info_abinit["magnetization"] - # errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) - # text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - if info_run["ismemused"] == True: - if info_run["isorient"] == False: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = (memused_run - memused_ref)/memused_ref *100 - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - else: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - - if info_run["ismemcheck"]==True: - if info_run["isorient"] == False: - memlost = info_run["memlost"] - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - else: - memlost = info_run["memlost"] - memlost = max(memlost) - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - if len(info_run["energy"]) != len(info_ref["energy"]): - # test_status.append("failed") - text = "System name: "+systems[i]+"\n"+"different relaxation iterations for the convergence hence failed!" - E_ref = info_ref["energy"] - E_run = info_run["energy"] - SCF_no_ref = info_ref["SCF_no"] - SCF_no_run = info_run["SCF_no"] - Error_SCF_no=0 - if len(SCF_no_ref)!=len(SCF_no_run): - warning_message = warning_message+"Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" - else: - Error_SCF_no = [] - for scfno in range(len(SCF_no_run)): - Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) - Error_SCF_no1=Error_SCF_no - Error_SCF_no = max(Error_SCF_no) - if Error_SCF_no < 0: - warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - elif Error_SCF_no > 0: - warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - - if Error_SCF_no < 0: - warning_message=warning_message+" Number of SCF iterations are smaller than the reference" - - # E_err_relax=[] - # for j in range(len(info_run["energy"])): - # E_err_relax.append(abs(E_ref[j]-E_run[j])) - if info_run["isorient"] == False: - E_sys_err = abs(E_ref[-1]-E_run[-1]) - else: - E_sys_err = max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) - Ener_error.append(E_sys_err) - - # stress_run = info_run["stress"] - # stress_ref = info_ref["stress"] - #relax_steps = len(stress_run) - # stress_error = [] - # #for j in range(relax_steps): - # temp= [] - # for k in range(len(stress_run[0])): - # temp.append([100*(abs(stress_run[-1][k][0]-stress_ref[-1][k][0]))/abs(stress_ref[-1][k][0]),100*(abs(stress_run[-1][k][1]-stress_ref[-1][k][1]))/abs(stress_ref[-1][k][1]), 100*(abs(stress_run[-1][k][2]-stress_ref[-1][k][2]))/abs(stress_ref[-1][k][2])]) - # stress_error.append(temp) - # stress_error = sum(stress_error,[]) - # stress_error=max(stress_error) - # print("yes") - # print(info_run) - # print(info_ref) - #print(systems[i]) - # print("no") - cell_run = info_run["cell"] - cell_ref = info_ref["cell"] - cell_error= [] - for k in range(len(cell_run[0])): - cell_error.append(abs(cell_run[-1][k]-cell_ref[-1][k])) - cell_error=max(cell_error) - - - # scfno_run = info_run["scfno"] - # scfno_ref = info_ref["scfno"] - # scfno_error = [] - # for j in range(len(scfno_run)): - # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) - # scfno_error = scfno_error[-1] - - walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 - if isparallel == False or info_run["ismemcheck"] == True: - walltime_error = 0 - Wall_error.append(walltime_error) - if walltime_error < 0: - warning_message=warning_message+" Walltime is smaller than the reference" - if walltime_error > wall_tol: - warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" - - - text = "System name: "+systems[i]+"\n"+"CELL relaxation\n"#+"Relaxation step "+"Energy Error (Ha/atom) "+"Stress Error (GPa) "+"Error in cell dimesions (Bohr)\n" - text = text + "Error in energy in the final relaxed position (Ha/atom): "+ '{0:1.2e}'.format(E_sys_err) +" \n" - text = text+ "Error in the final relaxed Cell (Bohr): "+ '{0:1.2e}'.format(cell_error) +" \n" - text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" - if isparallel == True and info_run["ismemcheck"] == False : - text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" - #text = text+"Error in stress " - #text = text+"Error in number of SCF iterations for convergence: "+'{0:1.2e}'.format(cell_error)+"\n" - text = text+text1+text2+text3 - Failure_text="" - if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and cell_error <= CELL_tol and memlost == 0): - test_status.append("passed") - text="Test Result: Passed \n"+text - else: - Failure_text = Failure_text+"Test for this system "+" failed in: " - if (errspin > spin_tol): - Failure_text = Failure_text + "Spin polarization, " - if (E_sys_err > E_tol): - Failure_text = Failure_text + "Energy, " - if (cell_error > CELL_tol): - Failure_text = Failure_text + "Relaxed Cell length, " - if (Error_SCF_no > scfno_tol): - Failure_text = Failure_text + "Number of SCF iterations, " - if (memlost > 0): - Failure_text = Failure_text + "Memory leak, " - Error_message_global.append(Failure_text) - - test_status.append("failed") - text="Test Result: Failed \n"+text - if walltime_error > wall_tol: - text = text + "Warning: walltime exceeded" - if err_memused > memused_tol: - text = text + "Warning: Memory used exceeded" - texttoprint.append(text) - Warning_message_global.append(warning_message) - - - elif info_run["Type"]=="relax_total": - memlost=0 - text1='' - err_memused = 0 - text2='' - errspin = 0 - warning_message = "" - text3='' - E_run = info_run["energy"] - no_atoms = info_run["no_atoms"] - relax_steps = len(E_run) - if info_run["isspin"] == True: - if info_run["isorient"] == False: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = abs(magnetization_run - magnetization_ref) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = abs(magnetization_run - magnetization_abinit) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - else: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - - if info_run["ismemused"] == True: - if info_run["isorient"] == False: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = (memused_run - memused_ref)/memused_ref *100 - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - else: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - - if info_run["ismemcheck"]==True: - if info_run["isorient"] == False: - memlost = info_run["memlost"] - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - else: - memlost = info_run["memlost"] - memlost = max(memlost) - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - if len(info_run["energy"]) != len(info_ref["energy"]): - # test_status.append("failed") - text = "System name: "+systems[i]+"\n"+"different relaxation iterations for the convergence hence failed!" - E_ref = info_ref["energy"] - E_run = info_run["energy"] - if info_run["isorient"] == False: - E_err= abs(E_ref[-1]-E_run[-1]) - else: - E_err= max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) - if isabinit == True: - E_abinit = info_abinit["energy"] - scfpos_abinit = info_abinit["scfpos"] - stress_abinit = info_abinit["stress"] - cell_abinit = info_abinit["cell"] - if info_run["isorient"] == False: - E_err_abinit = abs(E_abinit[-1]/no_atoms-E_run[-1]) - else: - E_err_abinit = max([abs(E_abinit[-1]/no_atoms-E_run[0][-1]),abs(E_abinit[-1]/no_atoms-E_run[1][-1]),abs(E_abinit[-1]/no_atoms-E_run[2][-1])]) - E_sys_err = E_err - Ener_error.append(E_sys_err) - SCF_no_ref = info_ref["SCF_no"] - SCF_no_run = info_run["SCF_no"] - - if len(SCF_no_ref)!=len(SCF_no_run): - warning_message = warning_message+"Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" - else: - Error_SCF_no = [] - for scfno in range(len(SCF_no_run)): - Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) - Error_SCF_no1=Error_SCF_no - Error_SCF_no = max(Error_SCF_no) - if Error_SCF_no < 0: - warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - elif Error_SCF_no > 0: - warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - - # F_run = info_run["force"] - # F_ref = info_ref["force"] - # relax_steps = len(F_run) - # F_error = [] - # F_error_relax=[] - # print("yes") - # print(info_run) - # print(info_ref) - # print("no") - scfpos_run = info_run["scfpos"] - scfpos_ref = info_ref["scfpos"] - scfpos_err = [] - scfpos_err_abinit = [] - - #for j in range(relax_steps): - for k in range(len(scfpos_run[0])): - scfpos_err.append([abs(scfpos_run[-1][k][0]-scfpos_ref[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_ref[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_ref[-1][k][2])]) - if isabinit == True: - scfpos_err_abinit.append([abs(scfpos_run[-1][k][0]-scfpos_abinit[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_abinit[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_abinit[-1][k][2])]) - scfpos_err=max(sum(scfpos_err,[])) - if isabinit == True: - scfpos_err_abinit=max(sum(scfpos_err_abinit,[])) - - # stress_run = info_run["stress"] - # stress_ref = info_ref["stress"] - # stress_error = [] - # stress_error_abinit = [] - # print(systems[i]) - # print(stress_run) - # print(stress_ref) - # for k in range(3): - # stress_error.append([abs(stress_run[-1][k][0]-stress_ref[-1][k][0]), abs(stress_run[-1][k][1]-stress_ref[-1][k][1]), abs(stress_run[-1][k][2]-stress_ref[-1][k][2])]) - # if isabinit == True: - # stress_error_abinit.append([abs(stress_run[-1][k][0]-stress_abinit[-1][k][0]), abs(stress_run[-1][k][1]-stress_abinit[-1][k][1]), abs(stress_run[-1][k][2]-stress_abinit[-1][k][2])]) - # stress_error=max(sum(stress_error,[])) - # if isabinit == True: - # stress_error_abinit=max(sum(stress_error_abinit,[])) - - cell_run = info_run["cell"] - cell_ref = info_ref["cell"] - cell_error = [] - cell_error_abinit =[] - for k in range(len(cell_run[0])): - cell_error.append(abs(cell_run[-1][k]-cell_ref[-1][k])) - if isabinit == True: - cell_error_abinit.append(abs(cell_run[-1][k]-cell_abinit[-1][k])) - cell_error =max(cell_error) - if isabinit == True: - cell_error_abinit =max(cell_error_abinit) - - # scfno_run = info_run["scfno"] - # scfno_ref = info_ref["scfno"] - # scfno_error = [] - # for j in range(len(scfno_run)): - # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) - # scfno_error = scfno_error[-1] - - walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 - if isparallel == False or info_run["ismemcheck"] == True: - walltime_error = 0 - Wall_error.append(walltime_error) - - if walltime_error < 0: - warning_message=warning_message+" Walltime is smaller than the reference" - if walltime_error > wall_tol: - warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" - - text = "System name: "+systems[i]+"\n"+"Total relaxation\n" - text = text+"Error in energy in the final relaxed structure (Ha/atom): "+'{0:1.2e}'.format(E_err)+"\n" - text = text+ "Error in the final relaxed Cell (Bohr): "+ '{0:1.2e}'.format(cell_error) +" \n" - text = text+ "Error in the final relaxed atom position (Bohr): "+ '{0:1.2e}'.format(scfpos_err) +" \n" - text = text+"Number of SCF iteration) error: "+ str(Error_SCF_no)+"\n" - if isabinit == True: - text = text+"Corresponding error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ str(E_err_abinit)+"\n" - text = text+"Atom position error (Bohr): "+'{0:1.2e}'.format(scfpos_err_abinit) +" \n" - text = text+ "Cell error (Bohr): "+ '{0:1.2e}'.format(cell_error_abinit) +" \n" - if isparallel == True and info_run["ismemcheck"] == False: - text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" - #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" - text = text+text1+text2+text3 - Failure_text = "" - if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_err <= E_tol and cell_error <= CELL_tol and scfpos_err <= scfpos_tol and memlost == 0): - test_status.append("passed") - text="Test Result: Passed \n"+text - else: - Failure_text = Failure_text+"Test for this system "+" failed in: " - if (errspin > spin_tol): - Failure_text = Failure_text + "Spin polarization, " - if (E_sys_err > E_tol): - Failure_text = Failure_text + "Energy, " - if (cell_error > CELL_tol): - Failure_text = Failure_text + "Relaxed Cell length, " - if (scfpos_err > scfpos_tol): - Failure_text = Failure_text + "Relaxed position, " - if (Error_SCF_no > scfno_tol): - Failure_text = Failure_text + "Number of SCF iterations, " - if (memlost > 0): - Failure_text = Failure_text + "Memory leak, " - Error_message_global.append(Failure_text) - - test_status.append("failed") - text="Test Result: Failed \n"+text - if walltime_error > wall_tol: - text = text + "Warning: walltime exceeded" - if err_memused > memused_tol: - text = text + "Warning: Memory used exceeded" - texttoprint.append(text) - Warning_message_global.append(warning_message) - - - elif info_run["Type"]=="MD": - memlost=0 - warning_message = "" - text1='' - err_memused = 0 - text2='' - errspin = 0 - text3='' - no_atoms = info_run["no_atoms"] - - if info_run["isspin"] == True: - if info_run["isorient"] == False: - # print(systems[i]) - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - if (type(magnetization_ref) == list): - errspin = 0.0; - for mm in range(len(magnetization_run)): - if (abs(magnetization_run[mm] - magnetization_ref[mm])>errspin): - errspin = abs(magnetization_run[mm] - magnetization_ref[mm]) - else: - errspin = abs(magnetization_run - magnetization_ref) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = abs(magnetization_run - magnetization_abinit) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - else: - magnetization_ref = info_ref["magnetization"] - magnetization_run = info_run["magnetization"] - errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) - text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" - - if isabinit == True: - magnetization_abinit = info_abinit["magnetization"] - errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) - text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" - - if info_run["ismemused"] == True: - if info_run["isorient"] == False: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = (memused_run - memused_ref)/memused_ref *100 - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - else: - memused_ref = info_ref["memused"] - memused_run = info_run["memused"] - if memused_ref > 0: - err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) - else: - err_memused = 0 - text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" - - if info_run["ismemcheck"]==True: - if info_run["isorient"] == False: - memlost = info_run["memlost"] - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - else: - memlost = info_run["memlost"] - memlost = max(memlost) - text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" - if len(info_run["energy"]) != len(info_ref["energy"]): - test_status.append("failed") - text = "System name: "+systems[i]+"\n"+"different number of MD iterations from the hence failed!" - else: - E_ref = info_ref["energy"] - E_run = info_run["energy"] - - SCF_no_ref = info_ref["SCF_no"] - SCF_no_run = info_run["SCF_no"] - Error_SCF_no = [] - for scfno in range(len(SCF_no_run)): - Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) - Error_SCF_no1=Error_SCF_no - Error_SCF_no = max(Error_SCF_no) - if Error_SCF_no < 0: - warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - elif Error_SCF_no > 0: - warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" - if isabinit == True: - E_abinit = info_abinit["energy"] - E_err_relax=[] - - - for j in range(len(info_run["energy"])): - if info_run["isorient"] == False: - E_err_relax.append(abs(E_ref[j]-E_run[j])) - else: - E_err_relax.append(max([abs(E_ref[j]-E_run[0][j]),abs(E_ref[j]-E_run[1][j]),abs(E_ref[j]-E_run[2][j])])) - if isabinit == True: - E_err_abinit = [] - for j in range(len(info_abinit["energy"])): - if info_run["isorient"] == False: - E_err_abinit.append(abs(E_abinit[j]/no_atoms-E_run[j])) - else: - E_err_abinit.append(max([abs(E_abinit[j]/no_atoms-E_run[0][j]),abs(E_abinit[j]/no_atoms-E_run[1][j]),abs(E_abinit[j]/no_atoms-E_run[2][j])])) - - E_sys_err = max(E_err_relax) - Ener_error.append(E_sys_err) - - ken_ref = info_ref["KEN"] - ken_run = info_run["KEN"] - - - - - if isabinit == True: - ken_abinit = info_abinit["KEN"] - MD_iter = len(ken_run) - - ken_error = [] - - for j in range(MD_iter): - ken_error.append(abs(ken_ref[j]-ken_run[j])) - if isabinit == True: - ken_error_abinit=[] - for j in range(MD_iter): - ken_error_abinit.append(abs(ken_abinit[j]/no_atoms-ken_ref[j])) - max_KENerror = max(ken_error) - - velocity_run = info_run["velocity"] - velocity_ref = info_ref["velocity"] - - velocity_error = [] - velocity_error_relax=[] - #no_atoms = len(F_run[0]) - if len(sum(velocity_run,[])) > 0: - for j in range(MD_iter): - temp= [] - for k in range(len(velocity_run[0])): - temp.append([abs(velocity_run[j][k][0]-velocity_ref[j][k][0]), abs(velocity_run[j][k][1]-velocity_ref[j][k][1]), abs(velocity_run[j][k][2]-velocity_ref[j][k][2])]) - velocity_error.append(temp) - - for j in range(MD_iter): - temp = velocity_error[j] - temp = sum(temp,[]) - velocity_error_relax.append(max(temp)) - maxvelocity_err = max(velocity_error_relax) - else: - velocity_error_relax = [0 for md in range(MD_iter)] - maxvelocity_err = 0 - # F_error_relax_abinit = [0 for md in range(MD_iter)] - - - F_run = info_run["force"] - F_ref = info_ref["force"] - - F_error = [] - F_error_relax=[] - #no_atoms = len(F_run[0]) - if len(sum(F_run,[])) > 0: - for j in range(MD_iter): - temp= [] - for k in range(len(F_run[0])): - temp.append([abs(F_run[j][k][0]-F_ref[j][k][0]), abs(F_run[j][k][1]-F_ref[j][k][1]), abs(F_run[j][k][2]-F_ref[j][k][2])]) - F_error.append(temp) - - for j in range(MD_iter): - temp = F_error[j] - temp = sum(temp,[]) - F_error_relax.append(max(temp)) - maxF_err = max(F_error_relax) - - - if isabinit == True: - F_abinit = info_abinit["force"] - F_error_abinit = [] - F_error_relax_abinit=[] - for j in range(MD_iter): - temp= [] - for k in range(no_atoms): - temp.append([abs(F_run[j][k][0]-F_abinit[j][k][0]), abs(F_run[j][k][1]-F_abinit[j][k][1]), abs(F_run[j][k][2]-F_abinit[j][k][2])]) - F_error_abinit.append(temp) - for j in range(MD_iter): - temp = F_error_abinit[j] - temp = sum(temp,[]) - F_error_relax_abinit.append(max(temp)) - else: - F_error_relax = [0 for md in range(MD_iter)] - maxF_err = 0 - F_error_relax_abinit = [0 for md in range(MD_iter)] - - - - ionic_stress_run = info_run["ionic_stress"] - ionic_stress_ref = info_ref["ionic_stress"] - ionic_stress_error = [] - ionic_stress_error_relax=[] - if len(sum(ionic_stress_run,[]))>0: - for j in range(MD_iter): - temp= [] - for k in range(len(ionic_stress_run[0])): - temp1 =[] - for jj in range(len(ionic_stress_run[0][k])): - if abs(ionic_stress_run[j][k][jj]) > 0.01: - temp1.append(100*(abs(ionic_stress_run[j][k][jj]-ionic_stress_ref[j][k][jj]))/abs(ionic_stress_ref[j][k][jj])) - else: - temp1.append(0) - temp.append(temp1) - #temp.append([100*(abs(stress_run[j][k][0]-stress_ref[j][k][0]))/abs(stress_ref[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_ref[j][k][1]))/abs(stress_ref[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_ref[j][k][2]))/abs(stress_ref[j][k][2])]) - ionic_stress_error.append(temp) - for j in range(MD_iter): - temp = ionic_stress_error[j] - temp = sum(temp,[]) - ionic_stress_error_relax.append(max(temp)) - max_ionic_stress_error = max(ionic_stress_error_relax) - else: - ionic_stress_error_relax = [0 for md in range(MD_iter)] - # stress_error_relax_abinit = [0 for md in range(MD_iter)] - max_ionic_stress_error= 0 - - - stress_run = info_run["stress"] - stress_ref = info_ref["stress"] - stress_error = [] - stress_error_relax=[] - if len(sum(stress_run,[]))>0: - for j in range(MD_iter): - temp= [] - for k in range(len(stress_run[0])): - temp1 =[] - for jj in range(len(stress_run[0][k])): - if abs(stress_run[j][k][jj]) > 0.01: - temp1.append(100*(abs(stress_run[j][k][jj]-stress_ref[j][k][jj]))/abs(stress_ref[j][k][jj])) - else: - temp1.append(0) - temp.append(temp1) - #temp.append([100*(abs(stress_run[j][k][0]-stress_ref[j][k][0]))/abs(stress_ref[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_ref[j][k][1]))/abs(stress_ref[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_ref[j][k][2]))/abs(stress_ref[j][k][2])]) - stress_error.append(temp) - for j in range(MD_iter): - temp = stress_error[j] - temp = sum(temp,[]) - stress_error_relax.append(max(temp)) - max_stress_error = max(stress_error_relax) - - if isabinit == True: - stress_abinit = info_abinit["stress"] - stress_error_abinit = [] - stress_error_relax_abinit=[] - for j in range(MD_iter): - temp= [] - for k in range(len(stress_run[0])): - temp1 =[] - for jj in range(len(stress_run[0][k])): - if abs(stress_run[j][k][jj]) > 0.01: - temp1.append(100*(abs(stress_run[j][k][jj]-stress_abinit[j][k][jj]))/abs(stress_abinit[j][k][jj])) - else: - temp1.append(0) - temp.append(temp1) - #temp.append([100*(abs(stress_run[j][k][0]-stress_abinit[j][k][0]))/abs(stress_abinit[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_abinit[j][k][1]))/abs(stress_abinit[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_abinit[j][k][2]))/abs(stress_abinit[j][k][2])]) - stress_error_abinit.append(temp) - for j in range(MD_iter): - temp = stress_error_abinit[j] - temp = sum(temp,[]) - stress_error_relax_abinit.append(max(temp)) - else: - stress_error_relax = [0 for md in range(MD_iter)] - stress_error_relax_abinit = [0 for md in range(MD_iter)] - max_stress_error= 0 - - - # scfno_run = info_run["scfno"] - # scfno_ref = info_ref["scfno"]+ - # scfno_error = [] - # for j in range(len(scfno_run)): - # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) - # scfno_error = max(scfno_error) - walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 - if isparallel == False or info_run["ismemcheck"] == True: - walltime_error = 0 - Wall_error.append(walltime_error) - if walltime_error < 0: - warning_message=warning_message+" Walltime is smaller than the reference" - if walltime_error > wall_tol: - warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" - - text = "System name: "+systems[i]+"\n"+"MD Simulation\n"+"MD step "+"Energy Error (Ha/atom) "+"Ionic KE error (Ha/atom) Force Error (Ha/Bohr) Stress error (%) Ionic Stress error (%) velocity error (A.U.)\n" - - for j in range(MD_iter): - text = text+str(j)+" "+'{0:1.2e}'.format(E_err_relax[j])+" "+'{0:1.2e}'.format(ken_error[j])+ " " + '{0:1.2e}'.format(F_error_relax[j])+ " "+'{0:1.2e}'.format(stress_error_relax[j])+" "+'{0:1.2e}'.format(ionic_stress_error_relax[j])+" "+'{0:1.2e}'.format(velocity_error_relax[j])+"\n" - text = text+"Number of SCF iteration) error: "+ str(Error_SCF_no)+"\n" - if isparallel == True and info_run["ismemcheck"] == False: - text = text+"walltime error (%): "+str(walltime_error)+"\n" - #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" - if isabinit == True: - text = text+"Error from ABINIT reference: \n" - text = text+"MD step Energy Error (Ha/atom) "+"Ionic KE error (Ha/atom) \n" - for j in range(MD_iter): - text = text+str(j)+" "+'{0:1.2e}'.format(E_err_abinit[j])+" "+'{0:1.2e}'.format(ken_error_abinit[j])+"\n" - text = text+text1+text2+text3 - Failure_text="" - if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and max_KENerror <= KEN_tol and memlost == 0 and maxF_err <= F_tol and maxvelocity_err <= F_tol and max_ionic_stress_error <= stress_tol and max_stress_error <= stress_tol): - test_status.append("passed") - text="Test Result: Passed \n"+text - else: - Failure_text = Failure_text+"Test for this system "+" failed in: " - if (errspin > spin_tol): - Failure_text = Failure_text + "Spin polarization, " - if (E_sys_err > E_tol): - Failure_text = Failure_text + "Energy, " - if (max_KENerror > KEN_tol): - Failure_text = Failure_text + "Ionic KE, " - if (maxF_err > F_tol): - Failure_text = Failure_text + "Force, " - if (Error_SCF_no > scfno_tol): - Failure_text = Failure_text + "Number of SCF iterations, " - if (memlost > 0): - Failure_text = Failure_text + "Memory leak, " - Error_message_global.append(Failure_text) - test_status.append("failed") - text="Test Result: Failed \n"+text - if walltime_error > wall_tol: - text = text + "Warning: walltime exceeded" - if err_memused > memused_tol: - text = text + "Warning: Memory used exceeded" - texttoprint.append(text) - Warning_message_global.append(warning_message) - - - - passtests = 0; - failtests = 0; - - for pp in range(len(test_status)): - if test_status[pp]=="passed": - passtests=passtests+1 - else: - failtests=failtests+1 - ########## End Error calculation ###################### - ################### Printing ############################################################# - f_report = open("Report.txt",'w') - f_report.write("*************************************************************************** \n") - f_report.write("* TEST REPORT (Version 25 jan 2023) *\n* Date: "+date_time+" * \n") - f_report.write("*************************************************************************** \n") - f_report.write("Tests Passed: "+str(passtests)+"/"+str(passtests+failtests)+"\n") - f_report.write("Tests Failed: "+str(failtests)+"/"+str(passtests+failtests)+"\n") - f_report.write("Average error in energy (Ha/atom): "+str(sum(Ener_error)/len(Ener_error))+"\n") - f_report.write("*************************************************************************** \n") - f_report.write("*************************************************************************** \n") - f_report.write(" Details for the Passed systems \n") - #f_report.write("*************************************************************************** \n") - for ii in range(len(systems)): - if test_status[ii] == "passed": - f_report.write("-------------------------- \n") - f_report.write(texttoprint[ii]) - f_report.write("-------------------------- \n") - f_report.write("\n") - #f_report.write("*************************************************************************** \n") - f_report.write(" End for the Passed systems \n") - f_report.write("*************************************************************************** \n") - - f_report.write("\n") - f_report.write("\n") - - f_report.write("*************************************************************************** \n") - f_report.write(" Details for the Failed systems \n") - #f_report.write("*************************************************************************** \n") - for ii in range(len(systems)): - if test_status[ii] == "failed": - f_report.write("-------------------------- \n") - f_report.write(texttoprint[ii]) - f_report.write("-------------------------- \n") - f_report.write("\n") - #f_report.write("*************************************************************************** \n") - f_report.write(" End for the Failed systems \n") - f_report.write("*************************************************************************** \n") - f_report.close() - return(test_status, Warning_message_global, Error_message_global) - -# Main python file for the testing framework -# written by Shashikant Kumar, PhD - -############################################################################################################################################################################# -############################################################################################################################################################################# - -if __name__ == '__main__': - args = sys.argv[1:] - # finding systems and corresponding tags - isparallel = True - ismempbs =False - ifVHQ = False - isAuto = False - is_valgrind_all = False - is_update_reference = False - temp_result = False - no_concurrency=6 # number of jobs running concurrently on github server - - systemstags = findsystems(['memcheck']) - systems_valgrind = systemstags[0] - tags_sys_valgrind = systemstags[1] - tols_sys_valgrind = systemstags[2] - systems_all = SYSTEMS['systemname'] - tags_sys_all = SYSTEMS['Tags'] - tols_sys_all = SYSTEMS['Tols'] - - - index_memcheck_systems = [] - for i in range(len(systems_valgrind)): - index_temp = systems_all.index(systems_valgrind[i]) - index_memcheck_systems.append(index_temp) - del systems_all[index_temp] - del tags_sys_all[index_temp] - del tols_sys_all[index_temp] - - if 'only_compare' in args: - temp_result = True - args.remove('only_compare') - - if 'update_reference' in args: - is_update_reference = True - args.remove('update_reference') - - - - - if len(args) == 1 and re.findall(r'run_local',args[0]) == ['run_local']: - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - isAuto = True - ifVHQ = False - isparallel = False - - if len(args) == 1 and re.findall(r'clean_temp',args[0]) == ['clean_temp']: - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - count=0 - for s in systems: - os.chdir(s) - if 'orient' in tags_sys[count]: - os.system("rm -r temp_run1 temp_run2 temp_run3") - else: - os.system("rm -r temp_run") - count=count+1 - os.chdir("./..") - sys.exit("Deleted the temp files") - - if len(args) == 1 and re.findall(r'quick_run',args[0]) == ['quick_run']: - systems=['BaTiO3_quick','H2O_sheet_quick','H2O_wire_quick','SiH4_quick'] - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - isAuto = True - ifVHQ = False - isparallel = False - - if len(args) == 1 and re.findall(r'autosys',args[0]) == ['autosys']: - indx_test_temp = re.findall(r'\d+',args[0]) - indx_test = int(indx_test_temp[0]) - if True: - isAuto = True - ifVHQ = False - isparallel = False - # systems1=SYSTEMS['systemname'] - # tags_sys1=SYSTEMS['Tags'] - # tols_sys1=SYSTEMS['Tols'] - systems1 = systems_all - tags_sys1 = tags_sys_all - tols_sys1 = tols_sys_all - tags_sys2 = [ tags_sys1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] - tols_sys2 = [ tols_sys1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] - systems2 = [ systems1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] - no_systems = len(systems2) - - systems = systems2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] - tols_sys = tols_sys2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] - tags_sys = tags_sys2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] - remain_systems = no_systems - no_concurrency * int(no_systems/no_concurrency); - - if indx_test < remain_systems: - systems.append(systems2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) - tols_sys.append(tols_sys2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) - tags_sys.append(tags_sys2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) - - # if len(args) == 1: - # if args[0] == "autosys": - # ifVHQ = False - # isparallel = False - # systems_temp=SYSTEMS['systemname'] - # tags_sys_temp=SYSTEMS['Tags'] - # tols_sys_temp=SYSTEMS['Tols'] - # systems = [] - # tags_sys = [] - # tags_sys = [] - # for i in range(len(systems_temp)): - # if systems_temp[i] not in ['He16_NVTNH','He16_NVKG','MgO','Si8_kpt','CuSi7','MoS2']: - # systems.append(systems_temp[i]) - # tags_sys.append(tags_sys_temp[i]) - # tags_sys.append(tags_sys_temp[i]) - if len(args) >= 2: - assert (args[0]=="-tags" or args[0] == "-systems" ), "first argument of the the code is either '-tags' or '-systems'" - - if args[0] == "-tags": - tags = args[1:] - if tags == ['VHQ']: - ifVHQ = True - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - elif tags == ['valgrind_include']: - is_valgrind_include = True - systems = systems_valgrind - tags_sys = tags_sys_valgrind - tols_sys = tols_sys_valgrind - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - elif ((tags == ['valgrind_include', 'VHQ']) or (tags == ['VHQ','valgrind_include'])): - is_valgrind_include = True - systems = systems_valgrind - tags_sys = tags_sys_valgrind - tols_sys = tols_sys_valgrind - ifVHQ = True - elif tags == ['valgrind_all']: - is_valgrind_all = True - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - - elif tags == ['serial','memused']: - isparallel = False - ismempbs = True - tags.remove('memused') - tags.remove('serial') - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - elif tags ==['serial']: - isparallel = False - tags.remove('serial') - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - elif tags == ['memused']: - ismempbs = True - tags.remove('memused') - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - else: - if "serial" in tags: - isparallel = False - tags.remove('serial') - if "valgrind_all" in tags: - is_valgrind_all = True; - tags.remove('valgrind_all') - if "memused" in tags: - ismempbs = True - tags.remove('memused') - if "VHQ" in tags: - ifVHQ = True - tags.remove('VHQ') - if "run_local" in tags: - isAuto = True - ifVHQ = False - isparallel = False - tags.remove('run_local') - if tags == []: - # tags_sys=SYSTEMS['Tags'] - # systems=SYSTEMS['systemname'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - else: - systemstags = findsystems(tags) - systems = systemstags[0] - tags_sys = systemstags[1] - tols_sys = systemstags[2] - if args[0] == "-systems": - if ('memused' in args[1:]): - ismempbs = True - args.remove('memused') - - if 'VHQ' in args[1:]: - ifVHQ = True - systems = args[1:] - systems.remove('VHQ') - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - - elif ('serial' in args[1:]): - isparallel = False - ismempbs = True - systems = args[1:] - systems.remove('serial') - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - - elif ('valgrind_all' in args[1:]): - is_valgrind_all = True; - systems = args[1:] - systems.remove('valgrind_all') - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - - elif 'run_local' in args[1:]: - isAuto = True - ifVHQ = False - isparallel = False - systems = args[1:] - systems.remove('run_local') - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - - else: - systems = args[1:] - tags_sys = [] - tols_sys = [] - for i in range(len(systems)): - for j in range(len(SYSTEMS["systemname"])): - if systems[i] == SYSTEMS["systemname"][j]: - tags_sys.append(SYSTEMS["Tags"][j]) - tols_sys.append(SYSTEMS["Tols"][j]) - - if len(args) == 0: - # systems=SYSTEMS['systemname'] - # tags_sys=SYSTEMS['Tags'] - # tols_sys=SYSTEMS['Tols'] - systems = systems_all - tags_sys = tags_sys_all - tols_sys = tols_sys_all - - ######################## Classifying further for memcheck, MD, relax ########################################### - - singlept = [] - Type=[] - memcheck=[] - isspin=[] - isorient=[] - for i in range(len(systems)): - if ("orient" in tags_sys[i]): - isorient.append(True) - else: - isorient.append(False) - if ("spin" in tags_sys[i]): - isspin.append(True) - else: - isspin.append(False) - if ("memcheck" in tags_sys[i]) or (is_valgrind_all == True): - memcheck.append(True) - else: - memcheck.append(False) - - if ("relax_cell" in tags_sys[i]): - singlept.append(False) - Type.append("relax_cell") - elif ("relax_atom_nlcg" in tags_sys[i]) or ("relax_atom_lbfgs" in tags_sys[i]) or ("relax_atom_fire" in tags_sys[i]) : - singlept.append(False) - Type.append("relax_atom") - elif ("relax_total_nlcg" in tags_sys[i]) or ("relax_total_lbfgs" in tags_sys[i]) or ("relax_total_fire" in tags_sys[i]): - singlept.append(False) - Type.append("relax_total") - elif ("md_nve" in tags_sys[i]) or ("md_nvtnh" in tags_sys[i]) or ("md_nvkg" in tags_sys[i]) or ("md_npt" in tags_sys[i]): - singlept.append(False) - Type.append("MD") - else: - singlept.append(True) - Type.append("None") - - # if True: - # index_count=0 - # for systs in systems: - # os.chdir(systs) - # if 'orient' in tags_sys[index_count]: - # os.system("mv low_accuracy_orientation1 standard_orientation1") - # os.system("mv low_accuracy_orientation2 standard_orientation2") - # os.system("mv low_accuracy_orientation3 standard_orientation3") - # else: - # os.system("mv low_accuracy standard") - # index_count = index_count + 1 - # os.chdir("./..") - # sys.exit("Renamed low-accuracy folders") - # ewoo - - if is_update_reference: - if ifVHQ: - accuracy_text = 'high_accuracy' - else: - accuracy_text = 'standard' - - index_count=0 - for systs in systems: - os.chdir(systs) - if 'orient' in tags_sys[index_count]: - if Type[index_count] == "None": - os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") - os.system("cp temp_run1/"+systs+".static "+accuracy_text+"_orientation1/"+systs+".refstatic") - os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") - os.system("cp temp_run2/"+systs+".static "+accuracy_text+"_orientation2/"+systs+".refstatic") - os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") - os.system("cp temp_run3/"+systs+".static "+accuracy_text+"_orientation3/"+systs+".refstatic") - elif Type[index_count] == "MD": - os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") - os.system("cp temp_run1/"+systs+".aimd "+accuracy_text+"_orientation1/"+systs+".refaimd") - os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") - os.system("cp temp_run2/"+systs+".aimd "+accuracy_text+"_orientation2/"+systs+".refaimd") - os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") - os.system("cp temp_run3/"+systs+".aimd "+accuracy_text+"_orientation3/"+systs+".refaimd") - elif ((Type[index_count] == "relax_atom") or (Type[index_count] == "relax_cell") or (Type[index_count] == "relax_total")): - os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") - os.system("cp temp_run1/"+systs+".geopt "+accuracy_text+"_orientation1/"+systs+".refgeopt") - os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") - os.system("cp temp_run2/"+systs+".geopt "+accuracy_text+"_orientation2/"+systs+".refgeopt") - os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") - os.system("cp temp_run3/"+systs+".geopt "+accuracy_text+"_orientation3/"+systs+".refgeopt") - else: - if Type[index_count] == "None": - os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") - os.system("cp temp_run/"+systs+".static "+accuracy_text+"/"+systs+".refstatic") - elif Type[index_count] == "MD": - os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") - os.system("cp temp_run/"+systs+".aimd "+accuracy_text+"/"+systs+".refaimd") - elif ((Type[index_count] == "relax_atom") or (Type[index_count] == "relax_cell") or (Type[index_count] == "relax_total")): - os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") - os.system("cp temp_run/"+systs+".geopt "+accuracy_text+"/"+systs+".refgeopt") - index_count = index_count + 1 - os.chdir("./..") - sys.exit("Reference files have been updated\n") - - ### Reading number of processors from the input file if isparallel == True - indexy=0 - if isparallel == True: - procs_nodes_cluster = [nprocs_tests, nnodes_tests] - else: - procs_nodes_cluster = [1, 1] - - ######################### Launching the jobs ###################################################################### - # launch in a batch of 5 systems in a single pbs file in case of "mempbscheck == False" and in a batch of 1 otherwise - # Input to the launch function should be - (i) systems (ii) ifmempbs (iii) numberofprocs - if isAuto == False and temp_result == False: - jobID = launchsystems(systems,memcheck,procs_nodes_cluster,ismempbs, ifVHQ, isorient, not isparallel) - - ############################### Monitoring ######################################################################### - syst_temp = [] - isorient_temp=[] - for i in range(len(systems)): - syst_temp.append(systems[i]) - isorient_temp.append(isorient[i]) - - for i in range_with_status(len(systems)): - temp = True - while temp: - # print(syst_temp, "\n") - for j in range(len(syst_temp)): - # if isfinishedJobsID(jobID) == True: - # del syst_temp[j] - # del isorient_temp[j] - # temp = False - # break - if isfinished(syst_temp[j], isorient_temp[j]) == True: - del syst_temp[j] - del isorient_temp[j] - # syst_temp.remove(syst_temp[j]) - # isorient_temp.remove(isorient_temp[j]) - temp = False - break - time.sleep(0.3) - time.sleep(10) - - print('\n') - elif isAuto == True and temp_result == False: - countrun=0 - for systs in systems: - print(str(countrun)+": "+systs+" started running") - os.chdir(systs) - if isorient[countrun] == False: - if os.path.exists("temp_run"): - os.system("rm -r temp_run") - os.system("mkdir temp_run") - os.system("cp standard/*.inpt ./temp_run/") - os.system("cp standard/*.ion ./temp_run/") - # os.system("cp ./*.psp8 ./temp_run/") - else: - os.system("mkdir temp_run") - os.system("cp standard/*.inpt ./temp_run/") - os.system("cp standard/*.ion ./temp_run/") - # os.system("cp ./*.psp8 ./temp_run/") - os.chdir("temp_run") - os.system("./../../sparc -name "+systs+" > log") - else: - if os.path.exists("temp_run1"): - os.system("rm -r temp_run1") - os.system("mkdir temp_run1") - os.system("cp standard_orientation1/*.inpt ./temp_run1/") - os.system("cp standard_orientation1/*.ion ./temp_run1/") - # os.system("cp ./*.psp8 ./temp_run1/") - else: - os.system("mkdir temp_run1") - os.system("cp standard_orientation1/*.inpt ./temp_run1/") - os.system("cp standard_orientation1/*.ion ./temp_run1/") - # os.system("cp ./*.psp8 ./temp_run1/") - os.chdir("temp_run1") - os.system("./../../sparc -name "+systs+" > log") - - os.chdir("./..") - if os.path.exists("temp_run2"): - os.system("rm -r temp_run2") - os.system("mkdir temp_run2") - os.system("cp standard_orientation2/*.inpt ./temp_run2/") - os.system("cp standard_orientation2/*.ion ./temp_run2/") - # os.system("cp ./*.psp8 ./temp_run2/") - else: - os.system("mkdir temp_run2") - os.system("cp standard_orientation2/*.inpt ./temp_run2/") - os.system("cp standard_orientation2/*.ion ./temp_run2/") - # os.system("cp ./*.psp8 ./temp_run2/") - - os.chdir("temp_run2") - os.system("./../../sparc -name "+systs+" > log") - os.chdir("./..") - if os.path.exists("temp_run3"): - os.system("rm -r temp_run3") - os.system("mkdir temp_run3") - os.system("cp standard_orientation3/*.inpt ./temp_run3/") - os.system("cp standard_orientation3/*.ion ./temp_run3/") - # os.system("cp ./*.psp8 ./temp_run3/") - else: - os.system("mkdir temp_run3") - os.system("cp standard_orientation3/*.inpt ./temp_run3/") - os.system("cp standard_orientation3/*.ion ./temp_run3/") - # os.system("cp ./*.psp8 ./temp_run3/") - os.chdir("temp_run3") - os.system("./../../sparc -name "+systs+" > log") - countrun=countrun+1 - print(str(countrun)+": "+systs+" has finished running") - os.chdir("./../..") - - - ####################################################################################################################### - - count_run=0 - data_info={} - sys_which_ran_idx=[] - try: - os.chdir(home_directory) - temp=getInfo(systems[0],singlept[0],Type[0],False,memcheck[0],ismempbs,isspin[0],ifVHQ,isorient[0],tols_sys[0]) - temp1=getInfo(systems[0],singlept[0],Type[0],True,memcheck[0],ismempbs,isspin[0],ifVHQ,isorient[0],tols_sys[0]) - data_info[count_run] = {'a': temp, 'b': temp1} - sys_which_ran_idx.append(count_run) - count_run=count_run+1 - except: - print("Warning: "+systems[0]+" did not run or some other issue: please check that \n") - - #temp2 = getInfo(systems[0],singlept[0],Type[0],True,memcheck[0],ismempbs,isspin[0]) - # if os.path.exists('./'+systems[0]+"/"+systems[0]+".refabinitout"): - # temp2 = getInfoAbinit(systems[0],singlept[0],Type[0],isspin[0],ifVHQ) - # data_info = {0: {'a': temp, 'b': temp1, 'c': temp2}} - # else: - - for i in range(len(systems)): - if i>0: - try: - os.chdir(home_directory) - temp=getInfo(systems[i],singlept[i],Type[i],False,memcheck[i],ismempbs,isspin[i],ifVHQ,isorient[i],tols_sys[i]) - temp1=getInfo(systems[i],singlept[i],Type[i],True,memcheck[i],ismempbs,isspin[i],ifVHQ,isorient[i],tols_sys[i]) - temp_dict = {'a': temp, 'b': temp1} - data_info[count_run] = temp_dict - sys_which_ran_idx.append(i) - count_run=count_run+1 - - except: - print("Warning: system named '"+systems[i]+"' did not run or some other issue: please check and rerun this system again \n") - - - #tols = readtol(tolfilname) - sys_which_ran=[] - isparallel_which_ran=[] - ifVHQ_which_ran=[] - isorient_which_ran=[] - - for i in range(len(systems)): - if i in sys_which_ran_idx: - sys_which_ran.append(systems[i]) - isorient_which_ran.append(isorient[i]) - - - os.chdir(home_directory) - test_status, Warning_message_global, Error_message_global = WriteReport(data_info, sys_which_ran, isparallel, ifVHQ, isorient_which_ran) - passtests = 0; - failtests = 0; - for pp in range(len(test_status)): - if test_status[pp]=="passed": - passtests=passtests+1 - else: - failtests=failtests+1 - - #print("out of "+str(passtests+failtests)+"tests, "+str(passtests)+" tests have passed, and "+str(failtests)+" have failed \n") - CGREEN='\033[92m' - CRED = '\033[91m' - CWHITE='\33[0m' - CBLUE='\033[94m' - print('--------------------------------------------------------------\n') - print("Total systems: "+str(passtests+failtests)+"\n") - print(CGREEN+"Tests passed: "+str(passtests)+CWHITE+"\n") - print(CRED+"Tests failed: "+str(failtests)+CWHITE+"\n") - print("Detailed report available in Report.txt file \n") - - count_fail=0 - print('--------------------------------------------------------------\n') - if failtests > 0: - print(CRED+'\033[1m'+'Failed test summary: '+CWHITE+ '\033[0m'+'\n') - for pp in range(len(test_status)): - if test_status[pp]!="passed": - print(CRED+str(count_fail+1)+". "+sys_which_ran[pp]+": "+Error_message_global[count_fail]+CWHITE+"\n") - count_fail=count_fail+1 - print('--------------------------------------------------------------\n') - - print('--------------------------------------------------------------\n') - count_warn=0; - print(CBLUE+'\033[1m'+'Warning summary: '+CWHITE+'\033[0m'+'\n') - for pp in range(len(Warning_message_global)): - if Warning_message_global[pp]!="": - print(CBLUE+str(count_warn+1)+". "+sys_which_ran[pp]+": "+Warning_message_global[pp]+CWHITE+"\n") - count_warn=count_warn+1 - print('--------------------------------------------------------------\n') - os.chdir(home_directory) - if os.path.exists("launch_1.pbs"): - os.system("rm *.pbs") - os.system("rm *.sparc") - - if isAuto == True: - if failtests > 0: - raise Exception(str(failtests) + " out of "+str(passtests+failtests) +" failed") + +################### Modules declaration and constant variables ################################################ +from __future__ import print_function +import os +import subprocess +import re +import sys +from datetime import datetime +import time +import glob +from shutil import copyfile +import math + +# Other parameters to run the test (can be changed by the user) +nprocs_tests = 24 # In default tests are run with 24 processors per node +nnodes_tests = 2 # In default tests are run with 1 node +npbs = 2 # By default (number of script files the tests are distributed to) +launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch +command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) +MPI_command = "srun" # MPI command to run the executable on the given cluster + + + +# Default tolerance +tols = {"F_tol": 1e-5, # Ha/Bohr + "E_tol": 1e-6, # Ha/atom + "stress_tol": 0.1, # in percent + "KEN_tol": 1e-6, # Ha/atom + "wall_tol": 10, # in percent + "CELL_tol": 0.01, # Bohr + "scfpos_tol": 0.01, # Bohr + "scfno_tol": 3, + "spin_tol": 0.001, # a.u. + "memused_tol": 10}# percent} + + + +# ----------------- SYSTEMS INFO ------------------------# +################################################################################################################ +SYSTEMS = { "systemname": ['BaTiO3_valgrind'], + "Tags": [['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'memcheck', 'gamma', 'orth', 'smear_gauss']], + "Tols": [[5e-5, 1e-4, 1e-1]], # E_tol(Ha/atom), F_tol, stress_tol(%) + } + +################################################################################################################ +SYSTEMS["systemname"].append('CuSi7') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'orth', 'smear_gauss','ECUT']) +SYSTEMS["Tols"].append([tols["E_tol"], 3e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('BaTiO3') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'gamma', 'orth', 'smear_gauss']) +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('Fe_spin') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'kpt', 'spin','orth','smear_fd']) +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('H2O_sheet') +SYSTEMS["Tags"].append(['surface', 'gga', 'potmix','orth','smear_fd','orient']) +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('H2O_wire') +SYSTEMS["Tags"].append(['wire', 'gga', 'denmix', 'kerker', 'orth','smear_fd','orient']) +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('O2_spin') +SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'denmix', 'kerker', 'orth','smear_fd']) +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('Si8_atom_geopt') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss']) +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('Si8_cell_geopt') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd']) +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('Si8_full_geopt') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_total_lbfgs','gamma','smear_fd']) +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('Si8_kpt_valgrind') +SYSTEMS["Tags"].append(['bulk', 'kpt', 'lda', 'potmix', 'memcheck','nonorth','smear_fd']) +SYSTEMS["Tols"].append([5e-5, 1e-4, 5.0]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('Si8_kpt') +SYSTEMS["Tags"].append(['bulk', 'kpt', 'gga', 'potmix','nonorth','smear_fd']) +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('Si8') +SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd']) +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('SiH4') +SYSTEMS["Tags"].append(['molecule', 'gga', 'denmix', 'kerker', 'orth','smear_gauss','bandgap']) +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('Au_fcc211') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'nonorth','smear_fd']) +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('Cu_FCC') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth','smear_fd']) +SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('Mg_hcp') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'nonorth','smear_fd', 'kpt']) +SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('MnAlCu2') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth','smear_fd', 'gamma']) +SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('MgO') +SYSTEMS["Tags"].append(['bulk','gga','potmix','nonorth','smear_gauss','nlcc','orient']) +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('MoS2') +SYSTEMS["Tags"].append(['surface','gga','potmix','nonorth','smear_fd','orient']) +SYSTEMS["Tols"].append([tols["E_tol"], 5e-6, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('He16_NVKG') +SYSTEMS["Tags"].append(['bulk','gga','potmix','orth','smear_fd','md_nvkg','gamma']) +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('He16_NVTNH') +SYSTEMS["Tags"].append(['bulk','lda','potmix','orth','smear_fd','md_nvtnh','gamma']) +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('LiF_NVKG') +SYSTEMS["Tags"].append(['bulk','gga','potmix','orth','smear_fd','md_nvkg','gamma']) +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('O2_spin_spinparal_NVKG') +SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'denmix', 'kerker', 'orth','smear_fd','paral','md_nvkg']) +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('Si2_kpt_paral') +SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','kpt','smear_fd', 'paral']) +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('Si2_domain_paral') +SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','kpt','smear_fd', 'paral']) +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('TiNi_monoclinic') +SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd','nlcc']) +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('P_triclinic') +SYSTEMS["Tags"].append(['bulk', 'gga', 'potmix', 'nonorth','gamma','smear_fd']) +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_quick') +SYSTEMS["Tags"].append(['bulk', 'lda', 'denmix', 'orth','gamma','smear_gauss']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('H2O_sheet_quick') +SYSTEMS["Tags"].append(['surface', 'gga', 'potmix', 'orth','gamma','smear_fd']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('H2O_wire_quick') +SYSTEMS["Tags"].append(['wire', 'gga', 'denmix', 'orth','gamma','smear_fd']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################### +SYSTEMS["systemname"].append('SiH4_quick') +SYSTEMS["Tags"].append(['molecule', 'gga', 'denmix', 'orth','gamma','smear_gauss']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 1]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Al18Si18_NPTNH') +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +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('Al16Si16_NPTNH_restart') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +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('Al18Si18_NPTNH_lat23') +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +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('Al18Si18_NPTNP') +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +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('Al16Si16_NPTNP_restart') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +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('Al18C2_NPTNP_aeqb_c') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +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('Al18C2_NPTNP_onlyc') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +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('Au_wire_d3') +SYSTEMS["Tags"].append(['wire', 'gga','d3']) +SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('BaTiO3_vdWDF1') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) +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_vdWDF2') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) +SYSTEMS["Tols"].append([tols["E_tol"], 1e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('C_HSE_aux') +SYSTEMS["Tags"].append(['bulk', 'HSE','gamma' 'nonorth','smear_fd','potmix']) +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_gamma_ortho_vdWDF1') +SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'orth', 'gamma','vdWDF']) +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_kpt_nonOrtho_vdWDF2') +SYSTEMS["Tags"].append(['bulk', 'spin', 'gga', 'nonorth', 'kpt','vdWDF']) +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('MoS2_surface_d3') +SYSTEMS["Tags"].append(['surface', 'gga','d3','nonorth']) +SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('NaCl_PBE0') +SYSTEMS["Tags"].append(['bulk', 'PBE0','gamma' 'nonorth','smear_fd']) +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('O2_spin_HSE') +SYSTEMS["Tags"].append(['molecule', 'spin', 'HSE', 'denmix', 'kerker', 'orth','smear_gauss']) +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('PtAu_SOC') +SYSTEMS["Tags"].append(['bulk', 'SOC','kpt' 'nonorth','smear_gauss']) +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('Si2_kpt_PBE0') +SYSTEMS["Tags"].append(['bulk', 'PBE0','kpt' 'nonorth','smear_fd']) +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_vdWDF1') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) +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_vdWDF2') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'gamma','vdWDF']) +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('Si8_atom_geopt_d3') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'denmix', 'kerker', 'relax_atom_lbfgs','gamma','smear_gauss','d3']) +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('Si8_cell_geopt_d3') +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'potmix', 'relax_cell','gamma','smear_fd','d3']) +SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('SnO_bulk_d3') +SYSTEMS["Tags"].append(['bulk', 'gga','d3']) +SYSTEMS["Tols"].append([tols["E_tol"], 3e-4, 5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('AlSi_orthogonal_quick_scf') +SYSTEMS["Tags"].append(['bulk', 'gga','orth','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('AlSi_primitive_quick_relax') +SYSTEMS["Tags"].append(['bulk', 'gga','nonorth','relax_atom_lbfgs','kpt','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('BN_primitive_quick_md') +SYSTEMS["Tags"].append(['bulk', 'lda','nonorth','md_nve','kpt','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('LiNbO2_primitive_quick_scf') +SYSTEMS["Tags"].append(['bulk', 'lda','nonorth','kpt','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('SiC_orthogonal_quick_relax') +SYSTEMS["Tags"].append(['bulk', 'lda','orth','relax_atom_lbfgs','gamma','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('TiO2_orthogonal_quick_md') +SYSTEMS["Tags"].append(['bulk', 'gga','orth','md_nve','gamma','fast']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +################################################################################################################ +SYSTEMS["systemname"].append('BaTiO3_scan') +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(%) +################################################################################################################ +SYSTEMS["systemname"].append('Si4_kpt_scan') +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(%) +################################################################################################################ +SYSTEMS["systemname"].append('Fe2_spin_scan_gamma') +SYSTEMS["Tags"].append(['bulk', 'spin', 'nonorth', '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('Fe2_spin_scan_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_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(%) +################################################################################################################## +SYSTEMS["systemname"].append('highT_Al') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) +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('highT_B4C_MD') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','md_nvkg']) +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('highT_BN') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'gga']) +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('highT_H') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) +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('highT_MgSiO3_valgrind') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda','memcheck']) +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('highT_O8') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) +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('highT_Si8') +SYSTEMS["Tags"].append(['bulk', 'highT', 'orth', 'lda']) +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('WSe2_cyclix') +SYSTEMS["Tags"].append(['bulk', 'cyclix','kpt','smear_fd']) +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('HfSe2_cyclix') +SYSTEMS["Tags"].append(['bulk', 'cyclix','gamma','smear_fd']) +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('FeCl2_cyclix_spin') +SYSTEMS["Tags"].append(['cyclix','spin']) +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('NiCl2_cyclix_spin') +SYSTEMS["Tags"].append(['cyclix','spin']) +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('WS2_cyclix_SOC') +SYSTEMS["Tags"].append(['cyclix','SOC']) +SYSTEMS["Tols"].append([tols["E_tol"], 2e-5, tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('MoS2_cyclix_SOC') +SYSTEMS["Tags"].append(['cyclix','SOC']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('Fe3_noncollinear') +SYSTEMS["Tags"].append(['molecule', 'gga','noncollinear','spin']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('FePt_noncollinear') +SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear','spin']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +SYSTEMS["systemname"].append('MnAu_noncollinear') +SYSTEMS["Tags"].append(['bulk', 'gga','noncollinear','spin']) +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('CdS_bandstruct') +SYSTEMS["Tags"].append(['bulk', 'gga', 'denmix', 'kerker', 'orth', 'smear_fd', 'bandstruct']) +SYSTEMS["Tols"].append([1e-5, 1e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## +# < Uncomment 3 lines below and fill in the details for the new systems> +# SYSTEMS["systemname"].append('??type the system name??') +# SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +# SYSTEMS["Tags"].append([??type the tags for the system as strings separated by comma??]) + + +#################################################################################################################### +###################################### DO NOT CHANGE ANYTHING BELOW ###################################### +#################################################################################################################### + + +################################################################################################################### +######################### Functions and main script (Don't change below this) ##################################### +################################################################################################################### +inplace_file_content = """ +{ + + Memcheck:User + fun:check_mem_is_defined_untyped + fun:walk_type + fun:walk_type_array + fun:check_mem_is_defined + fun:PMPI_Allreduce + ... +} +{ + + Memcheck:User + fun:check_mem_is_defined_untyped + fun:walk_type + fun:walk_type_array + fun:check_mem_is_defined + fun:PMPI_Reduce + ... +} +""" +home_directory=subprocess.check_output("pwd").strip() + +if os.path.exists('./../lib/sparc'): + os.system('cp ./../lib/sparc ./') + os.system('chmod +x sparc') + +def range_with_status(total): + #""" iterate from 0 to total and show progress in console """ + import sys + n = 0 + while n < total: + done = '#' * (n + 1) + todo = '-' * (total - n - 1) + s = '<{0}>'.format(done + todo) + if not todo: + s += '\n' + if n >= 0: + s = 'Test Status: ' + s + print(s, end='\r') + sys.stdout.flush() + yield n + n += 1 + +#def findsystems(tags, folder_address, filename_systeminfo): +def findsystems(tags_systems): + #""" Returns all the systems from SYSTEMS dictionary with tags matching with tags_systems """ + systems=[] + tags_export=[] + tols_export = [] + + s_all = SYSTEMS["systemname"] + tag_all = SYSTEMS["Tags"] + tol_all = SYSTEMS["Tols"] + for i in range(len(s_all)): + sys_name = s_all[i] + tags_sys = tag_all[i] + tol_sys = tol_all[i] + iftagsmatch = True + for tag_temp in tags_systems: + iftagsmatch = iftagsmatch and (tag_temp in tags_sys) + if iftagsmatch == True: + systems.append(sys_name) + tags_export.append(tags_sys) + tols_export.append(tol_sys) + + + # for keys in SYSTEMS: + # sys_name = keys + # tags_sys = SYSTEMS[keys] + # iftagsmatch = True + # for tag_temp in tags_systems: + # iftagsmatch = iftagsmatch and (tag_temp in tags_sys) + # if iftagsmatch == True: + # systems.append(sys_name) + # tags_export.append(tags_sys) + + data = [systems, tags_export, tols_export] + return(data) + + +def launchsystems(systems, memcheck, procs_nodes_cluster, ismempbs, ifVHQ, isorient, isserial): + #""" Launches the systems with memcheck, specified number of processors and with valgrid """ + with open("samplescript_cluster",'r') as f_samplePBS: + samplePBS_content_orj = [ line.strip() for line in f_samplePBS] + + for lines in samplePBS_content_orj: + if re.findall(r'nodes',lines) == ['nodes']: + nodes_ppn = re.findall(r'\d+',lines) + nodes_samplepbs = int(nodes_ppn[0]) + procs_samplepbs = int(nodes_ppn[1]) + if (nodes_samplepbs != nnodes_tests): + sys.exit("Number of nodes entered is not correct either in samplepbs file or on the top of test.py file\n") + + if (procs_samplepbs != nprocs_tests): + sys.exit("Number of processors entered is not correct either in samplepbs file or on the top of test.py file\n") + break + + jobID=[] + for i in range(len(systems)): + if memcheck[i] == True: + os.chdir(systems[i]) + f_inplace = open("inplace_reduce.supp","w") + f_inplace.write(inplace_file_content) + f_inplace.close() + os.chdir("./..") + countx=0 + for syst in systems: + os.chdir(syst) + if isorient[countx] == False: + if os.path.isdir("temp_run"): + files = glob.glob("temp_run/*") + for f in files: + os.remove(f) + if ifVHQ == True: + os.system("cp ./high_accuracy/*.inpt ./temp_run") + os.system("cp ./high_accuracy/*.ion ./temp_run") + # os.system("cp *.psp8 temp_run") + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + os.system("cp ./standard/*.restart ./temp_run") + if ifVHQ == False: + os.system("cp ./standard/*.inpt ./temp_run") + os.system("cp ./standard/*.ion ./temp_run") + # os.system("cp *.psp8 temp_run") + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + os.system("cp ./standard/*.restart ./temp_run") + else: + os.mkdir("temp_run") + if ifVHQ == True: + os.system("cp ./high_accuracy/*.inpt ./temp_run") + os.system("cp ./high_accuracy/*.ion ./temp_run") + # os.system("cp *.psp8 temp_run") + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + os.system("cp ./standard/*.restart ./temp_run") + if ifVHQ == False: + os.system("cp ./standard/*.inpt ./temp_run") + os.system("cp ./standard/*.ion ./temp_run") + # os.system("cp *.psp8 temp_run") + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + os.system("cp ./standard/*.restart ./temp_run") + else: + if os.path.isdir("temp_run1"): + files = glob.glob("temp_run1/*") + for f in files: + os.remove(f) + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation1/*.inpt ./temp_run1") + os.system("cp ./high_accuracy_orientation1/*.ion ./temp_run1") + # os.system("cp *.psp8 temp_run1") + else: + os.system("cp ./standard_orientation1/*.inpt ./temp_run1") + os.system("cp ./standard_orientation1/*.ion ./temp_run1") + # os.system("cp *.psp8 temp_run1") + else: + os.mkdir("temp_run1") + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation1/*.inpt ./temp_run1") + os.system("cp ./high_accuracy_orientation1/*.ion ./temp_run1") + # os.system("cp *.psp8 temp_run1") + else: + os.system("cp ./standard_orientation1/*.inpt ./temp_run1") + os.system("cp ./standard_orientation1/*.ion ./temp_run1") + # os.system("cp *.psp8 temp_run1") + + if os.path.isdir("temp_run2"): + files = glob.glob("temp_run2/*") + for f in files: + os.remove(f) + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation2/*.inpt ./temp_run2") + os.system("cp ./high_accuracy_orientation2/*.ion ./temp_run2") + # os.system("cp *.psp8 temp_run2") + else: + os.system("cp ./standard_orientation2/*.inpt ./temp_run2") + os.system("cp ./standard_orientation2/*.ion ./temp_run2") + # os.system("cp *.psp8 temp_run2") + else: + os.mkdir("temp_run2") + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation2/*.inpt ./temp_run2") + os.system("cp ./high_accuracy_orientation2/*.ion ./temp_run2") + # os.system("cp *.psp8 temp_run2") + else: + os.system("cp ./standard_orientation2/*.inpt ./temp_run2") + os.system("cp ./standard_orientation2/*.ion ./temp_run2") + # os.system("cp *.psp8 temp_run2") + + if os.path.isdir("temp_run3"): + files = glob.glob("temp_run3/*") + for f in files: + os.remove(f) + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation3/*.inpt ./temp_run3") + os.system("cp ./high_accuracy_orientation3/*.ion ./temp_run3") + # os.system("cp *.psp8 temp_run3") + else: + os.system("cp ./standard_orientation3/*.inpt ./temp_run3") + os.system("cp ./standard_orientation3/*.ion ./temp_run3") + # os.system("cp *.psp8 temp_run3") + else: + os.mkdir("temp_run3") + if ifVHQ == True: + os.system("cp ./high_accuracy_orientation3/*.inpt ./temp_run3") + os.system("cp ./high_accuracy_orientation3/*.ion ./temp_run3") + # os.system("cp *.psp8 temp_run3") + else: + os.system("cp ./standard_orientation3/*.inpt ./temp_run3") + os.system("cp ./standard_orientation3/*.ion ./temp_run3") + # os.system("cp *.psp8 temp_run3") + countx=countx+1 + os.chdir("./..") + + if ismempbs == True: + count = 0 + for syst in systems: + os.chdir(syst) + # nprocs = procs_sys[count] + # nnodes = int(math.ceil(nprocs/24.0)) + nprocs = procs_nodes_cluster[0] * procs_nodes_cluster[1] + nnodes = procs_nodes_cluster[1] + + samplePBS_content = [] + for lines in samplePBS_content_orj: + samplePBS_content.append(lines) + if memcheck[count] == True: + samplePBS_content.append("module purge") + samplePBS_content.append("module load gcc/8.3.0") + samplePBS_content.append("module load mvapich2/2.3.2") + samplePBS_content.append("module load mkl/19.0.5") + samplePBS_content.append("module load valgrind/3.16.1") + # samplePBS_content.append("module load valgrind") + #samplePBS_content.append("export MV2_USE_RDMA_CM=1") + index=0 + for lines in samplePBS_content: + # if re.findall(r'nodes',lines) == ['nodes']: + # if nprocs == 1: + # samplePBS_content[index] = "#PBS -l nodes="+str(nnodes)+":ppn="+str(1) + # else: + # samplePBS_content[index] = "#PBS -l nodes="+str(nnodes)+":ppn="+str(24) + # if re.findall(r'mem',lines) == ['mem'] or re.findall(r'pmem',lines) == ['pmem']: + # if nprocs == 1: + # samplePBS_content[index] = "#PBS -l mem=10gb" + # else: + # samplePBS_content[index] = "#PBS -l pmem=7gb" + if re.findall(r'mpirun',lines) == ['mpirun']: + samplePBS_content.remove(lines) + if re.findall(r'srun',lines) == ['srun']: + samplePBS_content.remove(lines) + index = index+1 + + if memcheck[count] == True: + samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./../inplace_reduce.supp --log-file=valgrind_out ./../../sparc -name "+syst+" -log_summary > "+syst+".log") + else: + samplePBS_content.append(MPI_command+" "+" ./../../sparc"+ " -name ./"+syst+" -log_summary > "+syst+".log") + if isorient[count] == False: + os.chdir("temp_run") + f_pbs = open("launch_"+syst+launch_cluster_extension,"w") + for lines in samplePBS_content: + f_pbs.write(lines+"\n") + f_pbs.close() + temp = "launch_"+syst+launch_cluster_extension + p = subprocess.check_output([command_launch_extension, temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + else: + if True: + # os.chdir("./..") + # os.system("pwd") + # print(syst) + # print(systems) + # print(isorient) + # print(count) + os.chdir("temp_run1") + f_pbs = open("launch_"+syst+launch_cluster_extension,"w") + for lines in samplePBS_content: + f_pbs.write(lines+"\n") + f_pbs.close() + temp = "launch_"+syst+launch_cluster_extension + p = subprocess.check_output(["qsub", temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + os.chdir("./..") + os.chdir("temp_run2") + f_pbs = open("launch_"+syst+launch_cluster_extension,"w") + for lines in samplePBS_content: + f_pbs.write(lines+"\n") + f_pbs.close() + temp = "launch_"+syst+launch_cluster_extension + p = subprocess.check_output(["qsub", temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + os.chdir("./..") + os.chdir("temp_run3") + f_pbs = open("launch_"+syst+launch_cluster_extension,"w") + for lines in samplePBS_content: + f_pbs.write(lines+"\n") + f_pbs.close() + temp = "launch_"+syst+launch_cluster_extension + p = subprocess.check_output(["qsub", temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + + # temp = "launch_"+syst+".pbs" + # p = subprocess.check_output(["qsub", temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + #print(jobID) + count=count+1 + os.chdir("./../..") + else: + count = 0 + countpbs = 1 + nprocs_grp = [] + nnodes_grp= [] + sys_grp =[] + memcheck_grp = [] + orient_grp=[] + if ifVHQ == True: + # count_sys_pbs = 2 + count_sys_pbs = int(len(systems)/npbs) + 1 + else: + count_sys_pbs = int(len(systems)/npbs) + 1 + # count_sys_pbs = 5 + if isserial: + count_sys_pbs = 1 + while count < len(systems): + nprocs_grp = [] + nnodes_grp= [] + sys_grp =[] + memcheck_grp = [] + samplePBS_content = [] + orient_grp=[] + for lines in samplePBS_content_orj: + samplePBS_content.append(lines) + if len(systems)-count > count_sys_pbs: + #nprocs_grp = [] + #nnodes_grp= [] + #sys_grp =[] + #memcheck_grp = [] + for cc in range(count_sys_pbs): + + # nprocs_grp.append(procs_sys[count+cc]) + # nnodes_grp.append(int(math.ceil(nprocs_grp[cc]/24.0))) + nprocs_grp.append(procs_nodes_cluster[0] * procs_nodes_cluster[1]) + nnodes_grp.append(procs_nodes_cluster[1]) + sys_grp.append(systems[count+cc]) + memcheck_grp.append(memcheck[count+cc]) + orient_grp.append(isorient[count+cc]) + count = count+count_sys_pbs + else: + #nprocs_grp = [] + #nnodes_grp= [] + #sys_grp =[] + #memcheck_grp = [] + for cc in range(len(systems) - count): + # nprocs_grp.append(procs_sys[count+cc]) + # nnodes_grp.append(int(math.ceil(nprocs_grp[cc]/24.0))) + nprocs_grp.append(procs_nodes_cluster[0] * procs_nodes_cluster[1]) + nnodes_grp.append(procs_nodes_cluster[1]) + sys_grp.append(systems[count+cc]) + memcheck_grp.append(memcheck[count+cc]) + orient_grp.append(isorient[count+cc]) + count = count+count_sys_pbs + + + + # if True in memcheck_grp: + # samplePBS_content.append("module purge") + # samplePBS_content.append("module load gcc/8.3.0") + # samplePBS_content.append("module load mvapich2/2.3.2") + # samplePBS_content.append("module load mkl/19.0.5") + # samplePBS_content.append("module load valgrind/3.16.1") + index1=0 + for lines in samplePBS_content: + # if re.findall(r'nodes',lines) == ['nodes']: + # if max(nprocs_grp) == 1: + # samplePBS_content[index1] = "#PBS -l nodes="+str(max(nnodes_grp))+":ppn="+str(1) + # else: + # samplePBS_content[index1] = "#PBS -l nodes="+str(max(nnodes_grp))+":ppn="+str(24) + # if re.findall(r'mem',lines) == ['mem'] or re.findall(r'pmem',lines) == ['pmem']: + # if max(nprocs_grp) == 1: + # samplePBS_content[index1] = "#PBS -l mem=10gb" + # else: + # samplePBS_content[index1] = "#PBS -l pmem=7gb" + if re.findall(r'mpirun',lines) == ['mpirun']: + samplePBS_content.remove(lines) + if re.findall(r'srun',lines) == ['srun']: + samplePBS_content.remove(lines) + index1 = index1+1 + + for ll in range(len(sys_grp)): + if memcheck_grp[ll] == False: + #text_temp = "mpirun -env MV2_ENABLE_AFFINITY=1 -env MV2_CPU_BINDING_POLICY=bunch -np "+str(nprocs_grp[ll])+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > "+sys_grp[ll]+".log"+"\n" + if orient_grp[ll] == False: + samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + else: + samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + samplePBS_content.append(MPI_command+" "+" ./sparc"+ " -name ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + else: + if orient_grp[ll] == False: + #text_temp = "mpirun -env MV2_ENABLE_AFFINITY=1 -env MV2_CPU_BINDING_POLICY=bunch -np "+str(nprocs_grp[ll])+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/temp_run/inplace_reduce.supp --log-file=valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > "+sys_grp[ll]+".log"+"\n" + samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + else: + samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run1/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run1/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run2/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run2/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + samplePBS_content.append(MPI_command+" "+" valgrind --leak-check=full --track-origins=yes --suppressions=./"+sys_grp[ll]+"/inplace_reduce.supp --log-file="+sys_grp[ll]+"/temp_run3/valgrind_out ./sparc -name ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+" -log_summary > ./"+sys_grp[ll]+"/temp_run3/"+sys_grp[ll]+".log") + samplePBS_content.append("\n") + f_pbs = open("launch_"+str(countpbs)+launch_cluster_extension,"w") + for lines in samplePBS_content: + f_pbs.write(lines+"\n") + f_pbs.close() + temp = "launch_"+str(countpbs)+launch_cluster_extension + p = subprocess.check_output([command_launch_extension, temp]) + # p = str(p) + # q = p.split(".") + # q1 = re.search(r'([a-z]?\'?)(\d+)',q[0]) + # jobID.append(int(q1.group(2))) + #print(jobID) + countpbs = countpbs+1 + # return jobID + +def isfinished(syst, isorientsys): + #""" Returns true if the "syst" has finished running """ + if isorientsys == False: + if os.path.isfile("./"+syst+"/temp_run/"+syst+".out"): + with open("./"+syst+"/temp_run/"+syst+".out",'r') as f_out: + f_out_content = [ line.strip() for line in f_out ] + if "Timing info" in f_out_content: + return True + else: + return False + f_out.close() + else: + return False + else: + if os.path.isfile("./"+syst+"/temp_run1/"+syst+".out") and os.path.isfile("./"+syst+"/temp_run2/"+syst+".out") and os.path.isfile("./"+syst+"/temp_run3/"+syst+".out"): + with open("./"+syst+"/temp_run1/"+syst+".out",'r') as f_out1: + f_out_content1 = [ line.strip() for line in f_out1 ] + with open("./"+syst+"/temp_run2/"+syst+".out",'r') as f_out2: + f_out_content2 = [ line.strip() for line in f_out2 ] + with open("./"+syst+"/temp_run3/"+syst+".out",'r') as f_out3: + f_out_content3 = [ line.strip() for line in f_out3 ] + if ("Timing info" in f_out_content1) and ("Timing info" in f_out_content2) and ("Timing info" in f_out_content3): + return True + else: + return False + f_out.close() + else: + return False + +def isfinishedJobsID(JobID): + # ''' If jobs are done running on the cluster ''' # + status = [] + for i in range(len(JobID)): + Id = jobID[i] + p=subprocess.check_output(["qstat",str(Id)]) + p = str(p) + q = re.findall(r'\b[RQC]\b',p) + if q == ['C']: + status.append(True) + else: + status.append(False) + if False in status: + return False + else: + return True + + +def ReadOutFile(filepath, isMD, geopt_typ, isSpin): + #""" Reads .out file from SPARC runs and reference """ + with open(filepath,'r') as f_out: + f_out_content = [ line.strip() for line in f_out ] + isPrintF = True + isPrintStress = False + isPrintPres = False + isPrintAtoms = True + isPrintCell = False + no_atoms = 0 + stressDim = 3 + + E = [] + walltime = [] + magnetization = [] + pressure = [] + index=0 + isbandgap = False + nstates=0 + + + for lines in f_out_content: + if re.findall(r"PRINT_FORCES",lines) == ['PRINT_FORCES']: + val_temp = re.findall(r'\d',lines) + val_temp = int(val_temp[0]) + if val_temp == 1: + isPrintF = True + elif val_temp == 0: + isPrintF = False + if re.findall(r"NSTATES",lines) == ['NSTATES']: + nstates_temp = re.findall(r'\d+',lines) + nstates = int(nstates_temp[0]) + if re.findall(r"PRINT_EIGEN",lines) == ['PRINT_EIGEN']: + prteigen_temp = re.findall(r'\d',lines) + if int(prteigen_temp[0]) == 1: + isbandgap = True + + if re.findall(r"PRINT_ATOMS",lines) == ['PRINT_ATOMS']: + val_temp = re.findall(r'\d',lines) + val_temp = int(val_temp[0]) + if val_temp == 1: + isPrintAtoms = True + elif val_temp == 0: + isPrintAtoms = False + if re.findall(r"CALC_STRESS",lines) == ['CALC_STRESS']: + val_temp = re.findall(r'\d',lines) + val_temp = int(val_temp[0]) + if val_temp == 1: + isPrintStress = True + elif val_temp == 0: + isPrintStress = False + if re.findall(r"CALC_PRES",lines) == ['CALC_PRES']: + val_temp = re.findall(r'\d',lines) + val_temp = int(val_temp[0]) + if val_temp == 1: + isPrintPres = True + elif val_temp == 0: + isPrintPres = False + if re.findall(r"Total number of atoms",lines) == ['Total number of atoms']: + atom_temp = re.findall(r'\d+',lines) + no_atoms = int(atom_temp[0]) + if re.findall(r"Free energy per atom",lines) == ['Free energy per atom']: + E_temp = re.findall(r'[+-]?\d+\.\d+[E][+-]\d+',lines) + E.append(float(E_temp[0])) + if re.findall(r"Total walltime",lines) == ['Total walltime']: + wall_temp = re.findall(r'\d+\.\d+',lines) + walltime.append(float(wall_temp[0])) + if isPrintPres == True: + if re.findall(r'Pressure',lines) == ['Pressure']: + pres_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b', lines) + pressure.append(float(pres_temp[0])) + if re.findall(r"BC",lines) == ['BC']: + if lines == ['BC: P P P']: + stressDim = 3 + if lines == ['BC: P P D'] or lines == ['BC: D P P'] or lines == ['BC: P D P']: + stressDim = 2 + if lines == ['BC: P D D'] or lines == ['BC: D D P'] or lines == ['BC: D P D']: + stressDim = 1 + if lines == ['BC: D D D']: + stressDim = 0 + if isSpin == True: + if isMD == True: + if re.findall(r'Total number of SCF',lines) == ['Total number of SCF']: + temp_spin = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_out_content[index-1]) + magnetization.append(float(temp_spin[1])) + else: + if re.findall(r'Total number of SCF',lines) == ['Total number of SCF']: + temp_spin = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_out_content[index-1]) + magnetization=float(temp_spin[1]) + + index=index+1 + if isMD == None and geopt_typ == None: + SCF_no = 0 + for lines in f_out_content: + if re.findall("Total number of SCF",lines): + SCF_no = float(re.findall("\d+",lines)[0]) + else: + MD_iter = len(E) + SCF_no=[] + for n_md in range(MD_iter): + SCF_no.append(0) + count1 = 0 + for lines in f_out_content: + if re.findall("Total number of SCF",lines): + # SCF_no.append(float(re.findall("\d+",lines)[0])) + SCF_no[count1] = float(re.findall("\d+",lines)[0]) + count1=count1+1 + + + if geopt_typ == "cell_relax": + isPrintF = False + isPrintCell = True + isPrintAtoms = False + isPrintStress = True + if geopt_typ == "atom_relax": + isPrintF = True + isPrintCell = False + isPrintAtoms = True + if geopt_typ == "full_relax": + isPrintF = True + isPrintCell = True + isPrintAtoms = True + isPrintStress = True + assert (no_atoms>0 and E != [] and walltime != []),"Problem in out file for system "+filepath + + Info = {"isPrintF": isPrintF, + "isPrintStress": isPrintStress, + "isPrintPres": isPrintPres, + "isPrintAtoms": isPrintAtoms, + "isbandgap": isbandgap, + "no_atoms": no_atoms, + "nstates": nstates, + "stressDim": stressDim, + "magnetization": magnetization, + "E": E, + "pressure": pressure, + "walltime": walltime, + "isPrintCell": isPrintCell, + "SCF_no": SCF_no} + return(Info) + +def ReadStaticFile(filepath, info_out): + + #""" Reads .static file from SPARC runs and reference """ + + with open(filepath,'r') as f_static: + f_static_content = [ line.strip() for line in f_static ] + force = [] + stress = [] + index=0 + + for lines in f_static_content: + if info_out["isPrintF"] == True: + if lines == 'Atomic forces (Ha/Bohr):': + F_tempscf =[] + for i in range(info_out["no_atoms"]): + line_temp = f_static_content[index+i+1] + F_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) + for j in range(len(F_atom_temp)): + F_atom_temp[j] = float(F_atom_temp[j]) + F_tempscf.append(F_atom_temp) + force=F_tempscf + if info_out["isPrintStress"] == True: + if lines == 'Stress (GPa):' or lines=='Stress (Ha/Bohr**2):' or lines=='Atomic forces (Ha/Bohr):': + St_tempscf =[] + for i in range(info_out["stressDim"]): + line_temp = f_static_content[index+i+1] + St_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) + for j in range(len(St_atom_temp)): + St_atom_temp[j] = float(St_atom_temp[j]) + St_tempscf.append(St_atom_temp) + stress=St_tempscf + index=index+1 + ### Error Handling ### + truth1 = True + truth2=True + if info_out["isPrintF"] and force !=[]: + truth1=True + elif info_out["isPrintF"]==False and force ==[]: + truth1=True + else: + truth1=False + if info_out["isPrintStress"] and stress !=[]: + truth2=True + elif info_out["isPrintStress"]==False and stress ==[]: + truth2=True + else: + truth2=False + assert (truth1 and truth2),"Problem in static file for system "+filepath + ### Error Handling ### + Info_static = {"stress": stress, + "force": force, + } + return(Info_static) + + + +def ReadGeoptFile(filepath, info_out): + + #""" Reads .geopt file from SPARC runs and reference """ + with open(filepath,'r') as f_geopt: + f_geopt_content = [ line.strip() for line in f_geopt ] + force = [] + stress = [] + scfpos = [] + cell = [] + + index = 0 + for lines in f_geopt_content: + if info_out["isPrintF"] == True: + if lines == ':F(Ha/Bohr):': + F_tempscf =[] + for i in range(info_out["no_atoms"]): + line_temp = f_geopt_content[index+i+1] + F_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) + for j in range(len(F_atom_temp)): + F_atom_temp[j] = float(F_atom_temp[j]) + F_tempscf.append(F_atom_temp) + force.append(F_tempscf) + if info_out["isPrintAtoms"] == True: + if lines == ':R(Bohr):': + pos_tempscf =[] + for i in range(info_out["no_atoms"]): + line_temp = f_geopt_content[index+i+1] + pos_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) + for j in range(len(pos_atom_temp)): + pos_atom_temp[j] = float(pos_atom_temp[j]) + pos_tempscf.append(pos_atom_temp) + scfpos.append(pos_tempscf) + if info_out["isPrintStress"] == True: + if lines == ':STRESS:': + St_tempscf =[] + for i in range(info_out["stressDim"]): + line_temp = f_geopt_content[index+i+1] + St_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',line_temp) + for j in range(len(St_atom_temp)): + St_atom_temp[j] = float(St_atom_temp[j]) + St_tempscf.append(St_atom_temp) + stress.append(St_tempscf) + if info_out["isPrintCell"] == True: + if re.findall(r'CELL', lines) == ['CELL']: + cell_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+E[+-]?[0-9]+\b',lines) + for k in range(len(cell_temp)): + cell_temp[k] = float(cell_temp[k]) + cell.append(cell_temp) + index=index+1 + ### Error Handling ### + truth1=True + truth2=True + truth3=True + truth4=True + if info_out["isPrintF"] and force !=[]: + truth1=True + elif info_out["isPrintF"]==False and force ==[]: + truth1=True + else: + truth1=False + if info_out["isPrintStress"] and stress !=[]: + truth2=True + elif info_out["isPrintStress"]==False and stress ==[]: + truth2=True + else: + truth2=False + if info_out["isPrintAtoms"] and scfpos !=[]: + truth3=True + elif info_out["isPrintAtoms"]==False and scfpos ==[]: + truth3=True + else: + truth3=False + if info_out["isPrintCell"] and cell !=[]: + truth4=True + elif info_out["isPrintCell"]==False and cell ==[]: + truth4=True + else: + truth4=False + + assert (truth1 and truth2 and truth3 and truth4),"Problem in geopt file for system "+filepath + ### Error Handling ### + Info_geopt = {"stress": stress, + "force": force, + "scfpos": scfpos, + "cell": cell} + return(Info_geopt) + + +def ReadAimdFile(filepath, info_out): + + #""" Reads .aimd file from SPARC runs and reference """ + with open(filepath,'r') as f_aimd: + f_aimd_content = [ line.strip() for line in f_aimd ] + force = [] + stress = [] + scfpos = [] + KEN = [] + ionic_stress = [] + velocity = [] + + index = 0 + for lines in f_aimd_content: + if re.findall(r':KEN:',lines) == [':KEN:']: + m = re.search(r'(\b:?KEN:?\s+)(\d\.\d+E[+-]\d+)\b',lines) + ken_temp = float(m.group(2)) + KEN.append(ken_temp) + if info_out["isPrintF"] == True: + if lines == ':F:': + F_tempMD = [] + for aa in range(info_out["no_atoms"]): + line_temp = f_aimd_content[index+aa+1] + F_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) + for j in range(len(F_atom_temp)): + F_atom_temp[j] = float(F_atom_temp[j]) + F_tempMD.append(F_atom_temp) + force.append(F_tempMD) + if True: + if lines == ':V:': + V_tempMD = [] + for aa in range(info_out["no_atoms"]): + line_temp = f_aimd_content[index+aa+1] + V_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) + for j in range(len(V_atom_temp)): + V_atom_temp[j] = float(V_atom_temp[j]) + V_tempMD.append(V_atom_temp) + velocity.append(V_tempMD) + + if info_out["isPrintStress"]: + if lines == ':STRESS:': + st_tempMD = [] + for bb in range(3): + line_temp = f_aimd_content[index+bb+1] + st_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) + for j in range(len(st_atom_temp)): + st_atom_temp[j] = float(st_atom_temp[j]) + st_tempMD.append(st_atom_temp) + ionic_stress.append(st_tempMD) + if info_out["isPrintStress"]: + if lines == ':STRIO:': + st_tempMD = [] + for bb in range(3): + line_temp = f_aimd_content[index+bb+1] + st_atom_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',line_temp) + for j in range(len(st_atom_temp)): + st_atom_temp[j] = float(st_atom_temp[j]) + st_tempMD.append(st_atom_temp) + stress.append(st_tempMD) + if info_out["isPrintAtoms"]: + if lines == ':R:': + pos_tempscf =[] + for i in range(info_out["no_atoms"]): + line_temp = f_aimd_content[index+i+1] + pos_atom_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',line_temp) + for j in range(len(pos_atom_temp)): + pos_atom_temp[j] = float(pos_atom_temp[j]) + pos_tempscf.append(pos_atom_temp) + scfpos.append(pos_tempscf) + index = index+1 + ### Error Handling ### + truth1=True + truth2=True + truth3=True + truth4=True + if info_out["isPrintF"] and force !=[]: + truth1=True + elif info_out["isPrintF"]==False and force ==[]: + truth1=True + else: + truth1=False + if info_out["isPrintStress"] and stress !=[] and ionic_stress != []: + truth2=True + elif info_out["isPrintStress"]==False and stress ==[] and ionic_stress == []: + truth2=True + else: + truth2=False + if info_out["isPrintAtoms"] and scfpos !=[]: + truth3=True + elif info_out["isPrintAtoms"]==False and scfpos ==[]: + truth3=True + else: + truth3=False + if KEN == []: + truth4 = False + assert (truth1 and truth2 and truth3 and truth4),"Problem in aimd file for system "+filepath + ### Error Handling ### + Info_aimd = {"stress": stress, + "ionic_stress": ionic_stress, + "velocity": velocity, + "force": force, + "scfpos": scfpos, + "KEN": KEN} + return(Info_aimd) + +def ReadEigenFile_molecule(filepath, info_out): + + if info_out["isbandgap"] == False: + bandgap = 0 + else: + with open(filepath,'r') as f_eigen: + f_eigen_content = [ line.strip() for line in f_eigen ] + index = 0 + for lines in f_eigen_content: + if re.findall(r'eigval',lines) == ['eigval']: + nstates = info_out["nstates"] + eigval =[] + occ =[] + n = [] + for ltemp in range(nstates): + band_info_temp = re.findall(r'\b[+-]?\d+\.\d+E[+-]\d+\b',f_eigen_content[index+1+ltemp]) + eigval.append(float(band_info_temp[0])) + band_info_temp = re.findall(r'\b[+-]?[0-9]+\.[0-9]+\b',f_eigen_content[index+1+ltemp]) + occ.append(float(band_info_temp[0])) + band_info_temp = re.findall(r'\b\d\b',f_eigen_content[index+1+ltemp]) + n.append(int(band_info_temp[0])) + for ltemp in range(nstates): + if occ[ltemp] < 0.01: + bandgap = eigval[ltemp] - eigval[ltemp-1] + break + index=index+1 + + return(bandgap) + + +def ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ): + memused =0 + if isorientsys == False: + memused =0 + ismemused=False + if ismempbs == True: + ismemused=True + if ifref == False: + with open("./temp_run/output.sparc",'r') as f_sparc: + f_sparc_content = [ line.strip() for line in f_sparc ] + else: + if ifVHQ == True: + with open("./high_accuracy/output.sparc",'r') as f_sparc: + f_sparc_content = [ line.strip() for line in f_sparc ] + else: + with open("./standard/output.sparc",'r') as f_sparc: + f_sparc_content = [ line.strip() for line in f_sparc ] + for lines in f_sparc_content: + line_str=re.findall(r'Rsrc Used:',lines) + if line_str == ['Rsrc Used:']: + temp1=re.findall(r'\d+',lines) + memused = float(temp1[-2]) + break + else: + memused =[] + ismemused=False + if ismempbs == True: + ismemused=True + if ifref == False: + with open("./temp_run1/output.sparc",'r') as f_sparc1: + f_sparc_content1 = [ line.strip() for line in f_sparc1 ] + with open("./temp_run2/output.sparc",'r') as f_sparc2: + f_sparc_content2 = [ line.strip() for line in f_sparc2 ] + with open("./temp_run3/output.sparc",'r') as f_sparc3: + f_sparc_content3 = [ line.strip() for line in f_sparc3 ] + else: + if ifVHQ == True: + with open("./high_accuracy_orientation1/output.sparc",'r') as f_sparc1: + f_sparc_content1 = [ line.strip() for line in f_sparc1 ] + with open("./high_accuracy_orientation2/output.sparc",'r') as f_sparc2: + f_sparc_content2 = [ line.strip() for line in f_sparc2 ] + with open("./high_accuracy_orientation3/output.sparc",'r') as f_sparc3: + f_sparc_content3 = [ line.strip() for line in f_sparc3 ] + else: + with open("./standard_orientation1/output.sparc",'r') as f_sparc1: + f_sparc_content1 = [ line.strip() for line in f_sparc1 ] + with open("./standard_orientation1/output.sparc",'r') as f_sparc2: + f_sparc_content2 = [ line.strip() for line in f_sparc2 ] + with open("./standard_orientation1/output.sparc",'r') as f_sparc3: + f_sparc_content3 = [ line.strip() for line in f_sparc3 ] + for lines in f_sparc_content1: + line_str=re.findall(r'Rsrc Used:',lines) + if line_str == ['Rsrc Used:']: + temp1=re.findall(r'\d+',lines) + memused.append(float(temp1[-2])) + break + for lines in f_sparc_content2: + line_str=re.findall(r'Rsrc Used:',lines) + if line_str == ['Rsrc Used:']: + temp1=re.findall(r'\d+',lines) + memused.append(float(temp1[-2])) + break + for lines in f_sparc_content3: + line_str=re.findall(r'Rsrc Used:',lines) + if line_str == ['Rsrc Used:']: + temp1=re.findall(r'\d+',lines) + memused.append(float(temp1[-2])) + break + if ifref == True: + memused=memused[0] + return ismemused,memused + + +def Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ): + memlost=0 + if isorientsys == False: + memlost=0 + ismemch = False + if ((memcheck==True) and (ifref == False)): + ismemch = True + with open("./temp_run/valgrind_out",'r') as f_valg: + f_valg_content = [ line.strip() for line in f_valg ] + #else: + #with open("valgrind_refout",'r') as f_valg: + #f_valg_content = [ line.strip() for line in f_valg ] + for lines in f_valg_content: + lost_str = re.findall(r'\bdefinitely lost\b',lines) + if lost_str ==['definitely lost']: + m = re.findall(r'\d+[,]?[\d+]*',lines) + memlost = float(m[1].replace(',','')) + break + else: + memlost=[] + ismemch = False + if ((memcheck==True) and (ifref == False)): + ismemch = True + with open("./temp_run1/valgrind_out",'r') as f_valg1: + f_valg_content1 = [ line.strip() for line in f_valg1 ] + with open("./temp_run2/valgrind_out",'r') as f_valg2: + f_valg_content2 = [ line.strip() for line in f_valg2 ] + with open("./temp_run3/valgrind_out",'r') as f_valg3: + f_valg_content3 = [ line.strip() for line in f_valg3 ] + #else: + #with open("valgrind_refout",'r') as f_valg: + #f_valg_content = [ line.strip() for line in f_valg ] + for lines in f_valg_content1: + lost_str = re.findall(r'\bdefinitely lost\b',lines) + if lost_str ==['definitely lost']: + m = re.findall(r'\d+[,]?[\d+]*',lines) + memlost.append(float(m[1].replace(',',''))) + break + for lines in f_valg_content2: + lost_str = re.findall(r'\bdefinitely lost\b',lines) + if lost_str ==['definitely lost']: + m = re.findall(r'\d+[,]?[\d+]*',lines) + memlost.append(float(m[1].replace(',',''))) + break + for lines in f_valg_content3: + lost_str = re.findall(r'\bdefinitely lost\b',lines) + if lost_str ==['definitely lost']: + m = re.findall(r'\d+[,]?[\d+]*',lines) + memlost.append(float(m[1].replace(',',''))) + break + return ismemch, memlost + + +def getInfo(syst,singlept,Type, ifref,memcheck, ismempbs, isspin, ifVHQ, isorientsys, tolerance): + #""" Reads from the output files (.out, .static, .aimd, .geopt, valgrind_out) of SPARC and returns the E, F, Stress, positions in a dictionary """ + + os.chdir(syst) + + + if (singlept == True): + # Extract energy, forces, stress, no of scf iteration, walltime, + #------------------------ Memecheck from valgrind ----------------------------# + ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memecheck from valgrind ----------------------------# + + #------------------------ Memory from output.sparc ----------------------------# + ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) + + + if ifref == False: + if isorientsys == False: + infout = ReadOutFile("./temp_run/"+syst+".out", None, None, isspin) + infstatic = ReadStaticFile("./temp_run/"+syst+".static", infout) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./temp_run/"+syst+".eigen", infout) + #------------------------ Bandgap ----------------------------# + else: + infout1 = ReadOutFile("./temp_run1/"+syst+".out", None, None, isspin) + infstatic1 = ReadStaticFile("./temp_run1/"+syst+".static", infout1) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./temp_run1/"+syst+".eigen", infout1) + #------------------------ Bandgap ----------------------------# + infout2 = ReadOutFile("./temp_run2/"+syst+".out", None, None, isspin) + infstatic2 = ReadStaticFile("./temp_run2/"+syst+".static", infout2) + infout3 = ReadOutFile("./temp_run3/"+syst+".out", None, None, isspin) + infstatic3 = ReadStaticFile("./temp_run3/"+syst+".static", infout3) + else: + if isorientsys == False: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy/"+syst+".refout", None, None, isspin) + infstatic = ReadStaticFile("./high_accuracy/"+syst+".refstatic", infout) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./high_accuracy/"+syst+".refeigen", infout) + #------------------------ Bandgap ----------------------------# + else: + infout = ReadOutFile("./standard/"+syst+".refout", None, None, isspin) + infstatic = ReadStaticFile("./standard/"+syst+".refstatic", infout) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./standard/"+syst+".refeigen", infout) + #------------------------ Bandgap ----------------------------# + else: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", None, None, isspin) + infstatic = ReadStaticFile("./high_accuracy_orientation1/"+syst+".refstatic", infout) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./high_accuracy_orientation1/"+syst+".refeigen", infout) + #------------------------ Bandgap ----------------------------# + else: + infout = ReadOutFile("./standard_orientation1/"+syst+".refout", None, None, isspin) + infstatic = ReadStaticFile("./standard_orientation1/"+syst+".refstatic", infout) + #------------------------ Bandgap ----------------------------# + bandgap = ReadEigenFile_molecule("./standard_orientation1/"+syst+".refeigen", infout) + #------------------------ Bandgap ----------------------------# + + if isorientsys == False or ifref == True: + E = infout["E"] + walltime = infout["walltime"] + SCF_no = infout["SCF_no"] + force = [] + pressure = [] + stress=[] + magnetization = infout["magnetization"] + if infout["isPrintF"] == True: + force = infstatic["force"] + if infout["isPrintStress"] == True: + stress = infstatic["stress"] + if infout["isPrintPres"] == True: + pressure = infout["pressure"] + no_atoms = infout["no_atoms"] + isbandgap = infout["isbandgap"] + else: + E=[ infout1["E"], infout2["E"], infout3["E"]] + SCF_no = infout1["SCF_no"] + walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] + force = [] + pressure = [] + stress=[] + magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] + if infout1["isPrintF"] == True: + force = infstatic1["force"]#[infstatic1["force"],infstatic2["force"],infstatic3["force"]] + if infout1["isPrintStress"] == True: + stress = infstatic1["stress"]#[infstatic1["stress"],infstatic2["stress"],infstatic3["stress"]] + if infout1["isPrintPres"] == True: + pressure = infout1["pressure"]#[infout1["pressure"],infout1["pressure"],infout1["pressure"]] + no_atoms = infout1["no_atoms"] + isbandgap = infout1["isbandgap"] + + Info = {"Type": "singlept", + "isspin": isspin, + "ismemcheck": ismemch, + "ismemused": ismemused, + "isbandgap": isbandgap, + "bandgap": bandgap, + "energy": E, + "force": force, + "stress": stress, + "walltime": walltime, + "memlost": memlost, + "memused": memused, + "magnetization": magnetization, + "pressure": pressure, + "no_atoms": no_atoms, + "isorient": isorientsys, + "tolerance": tolerance, + "SCF_no": SCF_no, + "bandgap": bandgap} + + os.chdir("./..") + return(Info) + + elif ((singlept == False) and (Type == "relax_atom")): + + #------------------------ Memecheck from valgrind ----------------------------# + ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memecheck from valgrind ----------------------------# + + #------------------------ Memory from output.sparc ----------------------------# + ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memory from output.sparc ----------------------------# + if ifref == False: + if isorientsys == False: + infout = ReadOutFile("./temp_run/"+syst+".out", False, "atom_relax", isspin) + infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) + else: + infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "atom_relax", isspin) + infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) + infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "atom_relax", isspin) + infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) + infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "atom_relax", isspin) + infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) + else: + if isorientsys == False: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "atom_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard/"+syst+".refout", False, "atom_relax", isspin) + infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) + else: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "atom_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "atom_relax", isspin) + infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) + if isorientsys == False or ifref == True: + E = infout["E"] + SCF_no = infout["SCF_no"] + walltime = infout["walltime"] + scfpos = infgeopt["scfpos"] + force = [] + pressure = infout["pressure"] + magnetization = infout["magnetization"] + if infout["isPrintF"] == True: + force = infgeopt["force"] + no_atoms = infout["no_atoms"] + else: + E = [infout1["E"],infout2["E"],infout3["E"]] + SCF_no = infout1["SCF_no"] + walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] + scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] + force = [] + pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] + magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] + if infout1["isPrintF"] == True: + force = infgeopt1["force"]#[infgeopt1["force"],infgeopt2["force"],infgeopt3["force"]] + no_atoms = infout1["no_atoms"] + + Info = {"Type": "relax_atom", + "isspin": isspin, + "ismemcheck": ismemch, + "ismemused": ismemused, + "energy": E, + "walltime": walltime, + "force": force, + "scfpos": scfpos, + "memlost": memlost, + "memused": memused, + "magnetization": magnetization, + "pressure": pressure, + "no_atoms": no_atoms, + "isorient": isorientsys, + "tolerance": tolerance, + "SCF_no": SCF_no} + + os.chdir("./..") + return(Info) + + elif ((singlept == False) and (Type == "relax_cell")): + #------------------------ Memecheck from valgrind ----------------------------# + ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memecheck from valgrind ----------------------------# + + #------------------------ Memory from output.sparc ----------------------------# + ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memory from output.sparc ----------------------------# + if ifref == False: + if isorientsys == False: + infout = ReadOutFile("./temp_run/"+syst+".out", False, "cell_relax", isspin) + infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) + else: + infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "cell_relax", isspin) + infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) + infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "cell_relax", isspin) + infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) + infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "cell_relax", isspin) + infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) + else: + if isorientsys == False: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "cell_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard/"+syst+".refout", False, "cell_relax", isspin) + infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) + else: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "cell_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "cell_relax", isspin) + infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) + + if isorientsys == False or ifref == False: + E = infout["E"] + SCF_no = infout["SCF_no"] + walltime = infout["walltime"] + scfpos = infgeopt["scfpos"] + cell = infgeopt["cell"] + stress = [] + magnetization = infout["magnetization"] + pressure=[] + if infout["isPrintPres"] == True: + pressure = infout["pressure"] + if infout["isPrintStress"] == True: + stress = infgeopt["stress"] + no_atoms = infout["no_atoms"] + else: + E = [infout1["E"],infout2["E"],infout3["E"]] + SCF_no = infout1["SCF_no"] + walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] + scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] + cell = infgeopt1["cell"]#[infgeopt1["cell"],infgeopt2["cell"],infgeopt3["cell"]] + stress = [] + magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] + pressure=[] + if infout1["isPrintPres"] == True: + pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] + if infout1["isPrintStress"] == True: + stress = infgeopt1["stress"]#[infgeopt1["stress"],infgeopt2["stress"],infgeopt3["stress"]] + no_atoms = infout1["no_atoms"] + + Info = {"Type": "relax_cell", + "isspin": isspin, + "ismemcheck": ismemch, + "ismemused": ismemused, + "energy": E, + "walltime": walltime, + "cell": cell, + "memlost": memlost, + "memused": memused, + "magnetization": magnetization, + "pressure": pressure, + "no_atoms": no_atoms, + "isorient": isorientsys, + "tolerance": tolerance, + "SCF_no": SCF_no} + + + + + os.chdir("./..") + return(Info) + + elif ((singlept == False) and (Type == "relax_total")): + #------------------------ Memecheck from valgrind ----------------------------# + ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memecheck from valgrind ----------------------------# + + #------------------------ Memory from output.sparc ----------------------------# + ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memory from output.sparc ----------------------------# + if ifref == False: + if isorientsys == False: + infout = ReadOutFile("./temp_run/"+syst+".out", False, "full_relax", isspin) + infgeopt = ReadGeoptFile("./temp_run/"+syst+".geopt", infout) + else: + infout1 = ReadOutFile("./temp_run1/"+syst+".out", False, "cell_relax", isspin) + infgeopt1 = ReadGeoptFile("./temp_run1/"+syst+".geopt", infout1) + infout2 = ReadOutFile("./temp_run2/"+syst+".out", False, "cell_relax", isspin) + infgeopt2 = ReadGeoptFile("./temp_run2/"+syst+".geopt", infout2) + infout3 = ReadOutFile("./temp_run3/"+syst+".out", False, "cell_relax", isspin) + infgeopt3 = ReadGeoptFile("./temp_run3/"+syst+".geopt", infout3) + + else: + if isorientsys == False: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy/"+syst+".refout", False, "full_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard/"+syst+".refout", False, "full_relax", isspin) + infgeopt = ReadGeoptFile("./standard/"+syst+".refgeopt", infout) + else: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", False, "full_relax", isspin) + infgeopt = ReadGeoptFile("./high_accuracy_orientation1/"+syst+".refgeopt", infout) + else: + infout = ReadOutFile("./standard_orientation1/"+syst+".refout", False, "full_relax", isspin) + infgeopt = ReadGeoptFile("./standard_orientation1/"+syst+".refgeopt", infout) + if isorientsys == False or ifref == True: + E = infout["E"] + SCF_no = infout["SCF_no"] + walltime = infout["walltime"] + scfpos = infgeopt["scfpos"] + cell = infgeopt["cell"] + stress = [] + force = [] + pressure = infout["pressure"] + magnetization = infout["magnetization"] + if infout["isPrintStress"] == True: + stress = infgeopt["stress"] + if infout["isPrintF"] == True: + force = infgeopt["force"] + no_atoms = infout["no_atoms"] + else: + E = [infout1["E"],infout2["E"],infout3["E"]] + SCF_no = infout1["SCF_no"] + walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] + scfpos = infgeopt1["scfpos"]#[infgeopt1["scfpos"],infgeopt2["scfpos"],infgeopt3["scfpos"]] + cell = infgeopt1["cell"]#[infgeopt1["cell"],infgeopt2["cell"],infgeopt3["cell"]] + stress = [] + force = [] + pressure = infout1["pressure"]#[infout1["pressure"],infout2["pressure"],infout3["pressure"]] + magnetization = infout["magnetization"] + if infout1["isPrintStress"] == True: + stress = infgeopt1["stress"]#[infgeopt1["stress"],infgeopt2["stress"],infgeopt3["stress"]] + if infout1["isPrintF"] == True: + force = infgeopt1["force"]#[infgeopt1["force"],infgeopt2["force"],infgeopt3["force"]] + no_atoms = infout1["no_atoms"] + + Info = {"Type": "relax_total", + "isspin": isspin, + "ismemcheck": ismemch, + "ismemused": ismemused, + "energy": E, + "stress": stress, + "walltime": walltime, + "cell": cell, + "memlost": memlost, + "memused": memused, + "magnetization": magnetization, + "pressure": pressure, + "no_atoms": no_atoms, + "scfpos": scfpos, + "isorient": isorientsys, + "tolerance": tolerance, + "SCF_no": SCF_no} + + + os.chdir("./..") + return(Info) + + elif ((singlept == False) and (Type == "MD")): + #------------------------ Memecheck from valgrind ----------------------------# + ismemch, memlost=Readvalgridout(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memecheck from valgrind ----------------------------# + + #------------------------ Memory from output.sparc ----------------------------# + ismemused,memused = ReadmemoutputFile(isorientsys, ismempbs, ifref, ifVHQ) + + #------------------------ Memory from output.sparc ----------------------------# + if ifref == False: + if isorientsys == False: + infout = ReadOutFile("./temp_run/"+syst+".out", True, "None", isspin) + infaimd = ReadAimdFile("./temp_run/"+syst+".aimd", infout) + else: + infout1 = ReadOutFile("./temp_run1/"+syst+".out", True, "None", isspin) + infaimd1 = ReadAimdFile("./temp_run1/"+syst+".aimd", infout1) + infout2 = ReadOutFile("./temp_run2/"+syst+".out", True, "None", isspin) + infaimd2 = ReadAimdFile("./temp_run2/"+syst+".aimd", infout2) + infout3 = ReadOutFile("./temp_run3/"+syst+".out", True, "None", isspin) + infaimd3 = ReadAimdFile("./temp_run3/"+syst+".aimd", infout3) + else: + if isorientsys == False: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy/"+syst+".refout", True, "None", isspin) + infaimd = ReadAimdFile("./high_accuracy/"+syst+".refaimd", infout) + else: + infout = ReadOutFile("./standard/"+syst+".refout", True, "None", isspin) + infaimd = ReadAimdFile("./standard/"+syst+".refaimd", infout) + else: + if ifVHQ == True: + infout = ReadOutFile("./high_accuracy_orientation1/"+syst+".refout", True, "None", isspin) + infaimd = ReadAimdFile("./high_accuracy_orientation1/"+syst+".refaimd", infout) + else: + infout = ReadOutFile("./standard_orientation1/"+syst+".refout", True, "None", isspin) + infaimd = ReadAimdFile("./standard_orientation1/"+syst+".refaimd", infout) + if isorientsys == False or ifref == True: + E = infout["E"] + SCF_no = infout["SCF_no"] + walltime = infout["walltime"] + KEN = infaimd["KEN"] + pressure=infout["pressure"] + velocity = infaimd["velocity"] + + scfpos = [] + stress = [] + force = [] + ionic_stress = [] + magnetization = infout["magnetization"] + if infout["isPrintStress"] == True: + stress = infaimd["stress"] + ionic_stress = infaimd["ionic_stress"] + if infout["isPrintF"] == True: + force = infaimd["force"] + if infout["isPrintAtoms"] == True: + scfpos = infaimd["scfpos"] + no_atoms = infout["no_atoms"] + else: + E = [infout1["E"],infout2["E"],infout3["E"]] + SCF_no = infout1["SCF_no"] + walltime = infout1["walltime"]#[infout1["walltime"],infout2["walltime"],infout3["walltime"]] + KEN = infaimd1["KEN"]#[infaimd1["KEN"],infaimd2["KEN"],infaimd3["KEN"]] + pressure=infout1["pressure"] + velocity = infaimd1["velocity"] + scfpos = [] + stress = [] + force = [] + magnetization = infout1["magnetization"]#[infout1["magnetization"],infout2["magnetization"],infout3["magnetization"]] + if infout1["isPrintStress"] == True: + stress = infaimd1["stress"]#[infaimd1["stress"],infaimd2["stress"],infaimd3["stress"]] + ionic_stress = infaimd1["ionic_stress"] + if infout1["isPrintF"] == True: + force = infaimd1["force"]#[infaimd1["force"],infaimd2["force"],infaimd3["force"]] + if infout1["isPrintAtoms"] == True: + scfpos = infaimd1["scfpos"]#[infaimd1["scfpos"],infaimd2["scfpos"],infaimd3["scfpos"]] + no_atoms = infout1["no_atoms"] + if True: + Info = {"Type": "MD", + "isspin": isspin, + "ismemcheck": ismemch, + "force": force, + "stress": stress, + "ionic_stress": ionic_stress, + "velocity": velocity, + "ismemused": ismemused, + "energy": E, + "walltime": walltime, + "scfpos": scfpos, + "KEN": KEN, + "memlost": memlost, + "memused": memused, + "magnetization": magnetization, + "no_atoms": no_atoms, + "isorient": isorientsys, + "tolerance": tolerance, + "SCF_no": SCF_no} + + + os.chdir("./..") + return(Info) +def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): + + now = datetime.now() # current date and time + + year = now.strftime("%Y") + month = now.strftime("%m") + day = now.strftime("%d") + time = now.strftime("%H:%M:%S") + date_time = now.strftime("%m/%d/%Y, %H:%M:%S") + + # E_tol = tols["E_tol"] + # F_tol = tols["F_tol"] + CELL_tol = tols["CELL_tol"] + wall_tol = tols["wall_tol"] + scfno_tol = tols["scfno_tol"] + scfpos_tol = tols["scfpos_tol"] + KEN_tol = tols["KEN_tol"] + # stress_tol = tols["stress_tol"] + spin_tol = tols["spin_tol"] + memused_tol = tols["memused_tol"] + ########## Error calculation ###################### + Ener_error = [] + test_status=[] + texttoprint=[] + Error_message_global = [] + Warning_message_global = [] + Wall_error = [] + + for i in range(len(systems)): + info_temp = data_info[i] + info_run = info_temp['a'] + info_ref = info_temp['b'] + E_tol = info_run["tolerance"][0] + F_tol = info_run["tolerance"][1] + stress_tol = info_run["tolerance"][2] + if len(info_temp) == 3: + isabinit = True + info_abinit = info_temp['c'] + else: + isabinit = False + if info_run["Type"]=="singlept": + memlost=0 + text1='' + err_memused = 0 + text2='' + errspin = 0 + text3='' + warning_message = "" + no_atoms = info_run["no_atoms"] + if info_run["isbandgap"] == True: + err_bandgap = abs(info_run["bandgap"] - info_ref["bandgap"]) + else: + err_bandgap = 0 + if info_run["isspin"] == True: + if info_run["isorient"] == False: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = abs(magnetization_run - magnetization_ref) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = abs(magnetization_run - magnetization_abinit) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + else: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + + if info_run["ismemused"] == True: + if info_run["isorient"] == False: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = (memused_run - memused_ref)/memused_ref *100 + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + else: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + + if info_run["ismemcheck"]==True: + if info_run["isorient"] == False: + memlost = info_run["memlost"] + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + else: + memlost = info_run["memlost"] + memlost = max(memlost) + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + if info_run["isorient"] == False: + E_sys_err = abs(info_run["energy"][0]-info_ref["energy"][0]) + else: + E_sys_err = max([abs(info_run["energy"][0][0]-info_ref["energy"][0]),abs(info_run["energy"][1][0]-info_ref["energy"][0]),abs(info_run["energy"][2][0]-info_ref["energy"][0])]) + if isabinit == True: + if info_run["isorient"] == False: + E_abinit_err = abs(info_run["energy"][0]-(info_abinit["energy"][0])) + else: + E_abinit_err = max([abs(info_run["energy"][0][0]-(info_abinit["energy"][0])),abs(info_run["energy"][0][1]-(info_abinit["energy"][0])),abs(info_run["energy"][0][2]-(info_abinit["energy"][0]))]) + Ener_error.append(E_sys_err) + F_ref = info_ref["force"] + F_run = info_run["force"] + + SCF_no_ref = info_ref["SCF_no"] + SCF_no_run = info_run["SCF_no"] + + Error_SCF_no = SCF_no_run - SCF_no_ref; + if Error_SCF_no < 0: + warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref)+") than the reference" + elif Error_SCF_no > 0: + warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref)+") than the reference" + + + if isabinit == True: + F_abinit = info_run["force"] + force_error=[] + stress_error=[] + if isabinit == True: + force_error_abinit=[] + stress_error_abinit=[] + for j in range(len(F_ref)): + force_error.append([abs(F_ref[j][0]-F_run[j][0]),abs(F_ref[j][1]-F_run[j][1]),abs(F_ref[j][2]-F_run[j][2])]) + if len(sum(force_error,[]))>0: + force_error = max(sum(force_error,[])) + else: + force_error = 0 + + if isabinit == True: + for j in range(len(F_ref)): + force_error_abinit.append([abs(F_abinit[j][0]-F_run[j][0]),abs(F_abinit[j][1]-F_run[j][1]),abs(F_abinit[j][2]-F_run[j][2])]) + force_error_abinit = max(sum(force_error_abinit,[])) + + stress_run = info_run["stress"] + stress_ref = info_ref["stress"] + if isabinit == True: + stress_abinit = info_abinit["stress"] + + for j in range(len(stress_run)): + temp =[] + for jj in range(len(stress_run[j])): + if abs(stress_ref[j][jj]) > 0.01: + temp.append((abs(stress_ref[j][jj]-stress_run[j][jj]))*100/abs(stress_ref[j][jj])) + else: + temp.append(0) + stress_error.append(temp) + #stress_error.append([(abs(stress_ref[j][0]-stress_run[j][0]))*100/abs(stress_ref[j][0]),(abs(stress_ref[j][1]-stress_run[j][1]))*100/abs(stress_ref[j][1]),(abs(stress_ref[j][2]-stress_run[j][2]))*100/abs(stress_ref[j][2])]) + if len(sum(stress_error,[])) >0: + stress_error = max(sum(stress_error,[])) + else: + stress_error = 0 + if isabinit == True: + stress_error_abinit=[] + for j in range(len(stress_run)): + temp =[] + for jj in range(len(stress_run[j])): + if abs(stress_abinit[j][jj]) > 0.01: + temp.append((abs(stress_abinit[j][jj]-stress_run[j][jj]))*100/abs(stress_ref[j][jj])) + else: + temp.append(0) + stress_error_abinit.append(temp) + # stress_error_abinit.append(temp) + #stress_error_abinit.append([100*(abs(stress_abinit[j][0]-stress_run[j][0]))/abs(stress_abinit[j][0]),100*(abs(stress_abinit[j][1]-stress_run[j][1]))/abs(stress_abinit[j][1]),100*(abs(stress_abinit[j][2]-stress_run[j][2]))/abs(stress_abinit[j][2])]) + stress_error_abinit = max(sum(stress_error_abinit,[])) + #maxF_err=max(sum(force_error,[])) + #maxSt_err = max(sum(stress_error,[])) + + walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 + + if isparallel == False or info_run["ismemcheck"] == True: + walltime_error = 0 + + #scfno_error = abs(info_run["scfno"][0]-info_ref["scfno"][0]) + Wall_error.append(walltime_error) + if walltime_error < 0: + warning_message=warning_message+" Walltime is smaller than the reference" + if walltime_error > wall_tol: + warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" + + text="System name: "+systems[i]+"\n"+"Single Point Calculation \nEnergy error (Ha/atom): "+ str(E_sys_err)+"\nForce error (Ha/Bohr): "+'{0:1.2e}'.format(force_error)+"\n" + #for j in range(no_atoms): + #text = text+'{0:1.2e}'.format(force_error[j][0])+" "+'{0:1.2e}'.format(force_error[j][1])+" "+'{0:1.2e}'.format(force_error[j][2])+"\n" + text = text+"Stress (%) error: "+ '{0:1.2e}'.format(stress_error)+"\n" + text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" + #for j in range(3): + #text = text+'{0:1.2e}'.format(stress_error[j][0])+" "+'{0:1.2e}'.format(stress_error[j][1])+" "+'{0:1.2e}'.format(stress_error[j][2])+"\n" + if isparallel == True and info_run["ismemcheck"] == False: + text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" + if info_run["isbandgap"] == True: + text = text+"Bandgap error (Ha): "+'{0:1.2e}'.format(err_bandgap)+"\n" + #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" + if isabinit == True: + text = text+"Error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ '{0:1.2e}'.format(E_abinit_err)+"\n" + text = text+"Force error (Ha/Bohr): "+ '{0:1.2e}'.format(force_error_abinit)+"\n" + #for j in range(no_atoms): + #text = text+'{0:1.2e}'.format(force_error_abinit[j][0])+" "+'{0:1.2e}'.format(force_error_abinit[j][1])+" "+'{0:1.2e}'.format(force_error_abinit[j][2])+"\n" + text = text+"Stress error (%): " +'{0:1.2e}'.format(stress_error_abinit)+ "\n" + #for j in range(3): + #text = text+'{0:1.2e}'.format(stress_error_abinit[j][0])+" "+'{0:1.2e}'.format(stress_error_abinit[j][1])+" "+'{0:1.2e}'.format(stress_error_abinit[j][2])+"\n" + + text=text+text1+text2+text3 + Failure_text="" + if (err_bandgap <= 0.001 and Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and force_error <= F_tol and stress_error <= stress_tol and memlost == 0): + test_status.append("passed") + text="Test Result: Passed \n"+text + else: + Failure_text = Failure_text+"Test for this system "+" failed in: " + if (errspin > spin_tol): + Failure_text = Failure_text + "Spin polarization, " + if (E_sys_err > E_tol): + Failure_text = Failure_text + "Energy, " + if (force_error > F_tol): + Failure_text = Failure_text + "Force, " + if (stress_error > stress_tol): + Failure_text = Failure_text + "Stress, " + if (memlost > 0): + Failure_text = Failure_text + "Memory leak, " + if (Error_SCF_no > scfno_tol): + Failure_text = Failure_text + "Number of SCF iterations, " + Error_message_global.append(Failure_text) + + test_status.append("failed") + text="Test Result: Failed \n"+text + #print(len(texttoprint)) + if walltime_error > wall_tol: + text = text + "Warning: walltime exceeded" + if err_memused > memused_tol: + text = text + "Warning: Memory used exceeded" + + texttoprint.append(text) + Warning_message_global.append(warning_message) + + + elif info_run["Type"]=="relax_atom": + memlost=0 + text1='' + err_memused = 0 + text2='' + errspin = 0 + warning_message = "" + text3='' + E_run = info_run["energy"] + no_atoms = info_run["no_atoms"] + relax_steps = len(E_run) + if info_run["isspin"] == True: + if info_run["isorient"] == False: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = abs(magnetization_run - magnetization_ref) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = abs(magnetization_run - magnetization_abinit) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + else: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + + if info_run["ismemused"] == True: + if info_run["isorient"] == False: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = (memused_run - memused_ref)/memused_ref *100 + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + else: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + + if info_run["ismemcheck"]==True: + if info_run["isorient"] == False: + memlost = info_run["memlost"] + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + else: + memlost = info_run["memlost"] + memlost = max(memlost) + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + if len(info_run["energy"]) != len(info_ref["energy"]): + # test_status.append("failed") + text = "System name: "+systems[i]+"\n"+"Warning: different relaxation iterations for the convergence!" + E_ref = info_ref["energy"] + E_run = info_run["energy"] + + SCF_no_ref = info_ref["SCF_no"] + SCF_no_run = info_run["SCF_no"] + Error_SCF_no=0 + if len(SCF_no_ref)!=len(SCF_no_run): + warning_message = "Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" + else: + Error_SCF_no = [] + for scfno in range(len(SCF_no_run)): + Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) + Error_SCF_no1=Error_SCF_no + Error_SCF_no = max(Error_SCF_no) + if Error_SCF_no < 0: + warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + elif Error_SCF_no > 0: + warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + + + if isabinit == True: + E_abinit = info_abinit["energy"] + scfpos_abinit = info_abinit["scfpos"] + if info_run["isorient"] == False: + E_err_abinit = abs(E_run[-1]-(E_abinit[-1])/no_atoms) + else: + E_err_abinit = max([abs(E_run[0][-1]-(E_abinit[-1])/no_atoms),abs(E_run[1][-1]-(E_abinit[-1])/no_atoms),abs(E_run[2][-1]-(E_abinit[-1])/no_atoms)]) + if info_run["isorient"] == False: + E_err=abs(E_ref[-1]-E_run[-1]) + else: + E_err=max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) + E_sys_err = E_err + Ener_error.append(E_sys_err) + scfpos_run = info_run["scfpos"] + scfpos_ref = info_ref["scfpos"] + + #relax_steps = len(F_run) + #F_error = [] + #F_error_relax=[] + temp_scfpos=[] + temp_scfpos_abinit = [] + #temp= [] + for k in range(len(scfpos_run[0])): + temp_scfpos.append([abs(scfpos_run[-1][k][0]-scfpos_ref[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_ref[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_ref[-1][k][2])]) + if isabinit == True: + temp_scfpos_abinit.append([abs(scfpos_run[-1][k][0]-scfpos_abinit[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_abinit[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_abinit[-1][k][2])]) + temp_scfpos = sum(temp_scfpos,[]) + scfpos_err = max(temp_scfpos) + if isabinit == True: + temp_scfpos_abinit = sum(temp_scfpos_abinit,[]) + scfpos_err_abinit = max(temp_scfpos_abinit) + + # scfno_run = info_run["scfno"] + # scfno_ref = info_ref["scfno"] + # scfno_error = [] + # for j in range(len(scfno_run)): + # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) + # scfno_error = scfno_error[-1] + + walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 + + if isparallel == False or info_run["ismemcheck"] == True: + walltime_error = 0 + Wall_error.append(walltime_error) + if walltime_error < 0: + warning_message=warning_message+" Walltime is smaller than the reference" + if walltime_error > wall_tol: + warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" + + text = "System name: "+systems[i]+"\n"+"Atom position relaxation\n" + text = text+ "Error in energy in the final relaxed position (Ha/atom): "+ '{0:1.2e}'.format(E_err) +" \n" + text = text+ "Error in the final relaxed atom position (Bohr): "+ '{0:1.2e}'.format(scfpos_err) +" \n" + text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" + if isparallel == True and info_run["ismemcheck"] == False: + text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" + if isabinit == True: + text = text+"Corresponding error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ '{0:1.2e}'.format(E_err_abinit)+"\n" + text = text+"Atom position error (Bohr): "+'{0:1.2e}'.format(scfpos_err_abinit) +" \n" + text = text+text1+text2+text3 + Failure_text="" + if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and scfpos_err <= scfpos_tol and memlost == 0): + test_status.append("passed") + text="Test Result: Passed \n"+text + else: + Failure_text = Failure_text+"Test for this system "+" failed in: " + if (errspin > spin_tol): + Failure_text = Failure_text + "Spin polarization, " + if (E_sys_err > E_tol): + Failure_text = Failure_text + "Energy, " + if (scfpos_err > scfpos_tol): + Failure_text = Failure_text + "Relaxed position, " + if (Error_SCF_no > scfno_tol): + Failure_text = Failure_text + "Number of SCF iterations, " + if (memlost > 0): + Failure_text = Failure_text + "Memory leak, " + Error_message_global.append(Failure_text) + + test_status.append("failed") + text="Test Result: Failed\n"+text + if walltime_error > wall_tol: + text = text + "Warning: walltime exceeded" + if err_memused > memused_tol: + text = text + "Warning: Memory used exceeded" + texttoprint.append(text) + Warning_message_global.append(warning_message) + + + elif info_run["Type"]=="relax_cell": + memlost=0 + text1='' + err_memused = 0 + text2='' + errspin = 0 + warning_message = "" + text3='' + if info_run["isspin"] == True: + if info_run["isorient"] == False: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = abs(magnetization_run - magnetization_ref) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + # if isabinit == True: + # magnetization_abinit = info_abinit["magnetization"] + # errspinabinit = abs(magnetization_run - magnetization_abinit) + # text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + else: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + # if isabinit == True: + # magnetization_abinit = info_abinit["magnetization"] + # errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) + # text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + if info_run["ismemused"] == True: + if info_run["isorient"] == False: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = (memused_run - memused_ref)/memused_ref *100 + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + else: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + + if info_run["ismemcheck"]==True: + if info_run["isorient"] == False: + memlost = info_run["memlost"] + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + else: + memlost = info_run["memlost"] + memlost = max(memlost) + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + if len(info_run["energy"]) != len(info_ref["energy"]): + # test_status.append("failed") + text = "System name: "+systems[i]+"\n"+"different relaxation iterations for the convergence hence failed!" + E_ref = info_ref["energy"] + E_run = info_run["energy"] + SCF_no_ref = info_ref["SCF_no"] + SCF_no_run = info_run["SCF_no"] + Error_SCF_no=0 + if len(SCF_no_ref)!=len(SCF_no_run): + warning_message = warning_message+"Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" + else: + Error_SCF_no = [] + for scfno in range(len(SCF_no_run)): + Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) + Error_SCF_no1=Error_SCF_no + Error_SCF_no = max(Error_SCF_no) + if Error_SCF_no < 0: + warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + elif Error_SCF_no > 0: + warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + + if Error_SCF_no < 0: + warning_message=warning_message+" Number of SCF iterations are smaller than the reference" + + # E_err_relax=[] + # for j in range(len(info_run["energy"])): + # E_err_relax.append(abs(E_ref[j]-E_run[j])) + if info_run["isorient"] == False: + E_sys_err = abs(E_ref[-1]-E_run[-1]) + else: + E_sys_err = max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) + Ener_error.append(E_sys_err) + + # stress_run = info_run["stress"] + # stress_ref = info_ref["stress"] + #relax_steps = len(stress_run) + # stress_error = [] + # #for j in range(relax_steps): + # temp= [] + # for k in range(len(stress_run[0])): + # temp.append([100*(abs(stress_run[-1][k][0]-stress_ref[-1][k][0]))/abs(stress_ref[-1][k][0]),100*(abs(stress_run[-1][k][1]-stress_ref[-1][k][1]))/abs(stress_ref[-1][k][1]), 100*(abs(stress_run[-1][k][2]-stress_ref[-1][k][2]))/abs(stress_ref[-1][k][2])]) + # stress_error.append(temp) + # stress_error = sum(stress_error,[]) + # stress_error=max(stress_error) + # print("yes") + # print(info_run) + # print(info_ref) + #print(systems[i]) + # print("no") + cell_run = info_run["cell"] + cell_ref = info_ref["cell"] + cell_error= [] + for k in range(len(cell_run[0])): + cell_error.append(abs(cell_run[-1][k]-cell_ref[-1][k])) + cell_error=max(cell_error) + + + # scfno_run = info_run["scfno"] + # scfno_ref = info_ref["scfno"] + # scfno_error = [] + # for j in range(len(scfno_run)): + # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) + # scfno_error = scfno_error[-1] + + walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 + if isparallel == False or info_run["ismemcheck"] == True: + walltime_error = 0 + Wall_error.append(walltime_error) + if walltime_error < 0: + warning_message=warning_message+" Walltime is smaller than the reference" + if walltime_error > wall_tol: + warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" + + + text = "System name: "+systems[i]+"\n"+"CELL relaxation\n"#+"Relaxation step "+"Energy Error (Ha/atom) "+"Stress Error (GPa) "+"Error in cell dimesions (Bohr)\n" + text = text + "Error in energy in the final relaxed position (Ha/atom): "+ '{0:1.2e}'.format(E_sys_err) +" \n" + text = text+ "Error in the final relaxed Cell (Bohr): "+ '{0:1.2e}'.format(cell_error) +" \n" + text = text+"Number of SCF iteration error: "+ str(Error_SCF_no)+"\n" + if isparallel == True and info_run["ismemcheck"] == False : + text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" + #text = text+"Error in stress " + #text = text+"Error in number of SCF iterations for convergence: "+'{0:1.2e}'.format(cell_error)+"\n" + text = text+text1+text2+text3 + Failure_text="" + if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and cell_error <= CELL_tol and memlost == 0): + test_status.append("passed") + text="Test Result: Passed \n"+text + else: + Failure_text = Failure_text+"Test for this system "+" failed in: " + if (errspin > spin_tol): + Failure_text = Failure_text + "Spin polarization, " + if (E_sys_err > E_tol): + Failure_text = Failure_text + "Energy, " + if (cell_error > CELL_tol): + Failure_text = Failure_text + "Relaxed Cell length, " + if (Error_SCF_no > scfno_tol): + Failure_text = Failure_text + "Number of SCF iterations, " + if (memlost > 0): + Failure_text = Failure_text + "Memory leak, " + Error_message_global.append(Failure_text) + + test_status.append("failed") + text="Test Result: Failed \n"+text + if walltime_error > wall_tol: + text = text + "Warning: walltime exceeded" + if err_memused > memused_tol: + text = text + "Warning: Memory used exceeded" + texttoprint.append(text) + Warning_message_global.append(warning_message) + + + elif info_run["Type"]=="relax_total": + memlost=0 + text1='' + err_memused = 0 + text2='' + errspin = 0 + warning_message = "" + text3='' + E_run = info_run["energy"] + no_atoms = info_run["no_atoms"] + relax_steps = len(E_run) + if info_run["isspin"] == True: + if info_run["isorient"] == False: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = abs(magnetization_run - magnetization_ref) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = abs(magnetization_run - magnetization_abinit) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + else: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + + if info_run["ismemused"] == True: + if info_run["isorient"] == False: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = (memused_run - memused_ref)/memused_ref *100 + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + else: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + + if info_run["ismemcheck"]==True: + if info_run["isorient"] == False: + memlost = info_run["memlost"] + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + else: + memlost = info_run["memlost"] + memlost = max(memlost) + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + if len(info_run["energy"]) != len(info_ref["energy"]): + # test_status.append("failed") + text = "System name: "+systems[i]+"\n"+"different relaxation iterations for the convergence hence failed!" + E_ref = info_ref["energy"] + E_run = info_run["energy"] + if info_run["isorient"] == False: + E_err= abs(E_ref[-1]-E_run[-1]) + else: + E_err= max([abs(E_ref[-1]-E_run[0][-1]),abs(E_ref[-1]-E_run[1][-1]),abs(E_ref[-1]-E_run[2][-1])]) + if isabinit == True: + E_abinit = info_abinit["energy"] + scfpos_abinit = info_abinit["scfpos"] + stress_abinit = info_abinit["stress"] + cell_abinit = info_abinit["cell"] + if info_run["isorient"] == False: + E_err_abinit = abs(E_abinit[-1]/no_atoms-E_run[-1]) + else: + E_err_abinit = max([abs(E_abinit[-1]/no_atoms-E_run[0][-1]),abs(E_abinit[-1]/no_atoms-E_run[1][-1]),abs(E_abinit[-1]/no_atoms-E_run[2][-1])]) + E_sys_err = E_err + Ener_error.append(E_sys_err) + SCF_no_ref = info_ref["SCF_no"] + SCF_no_run = info_run["SCF_no"] + + if len(SCF_no_ref)!=len(SCF_no_run): + warning_message = warning_message+"Number of electronic steps for atom position relaxation for system "+systems[i]+" is different from the reference" + else: + Error_SCF_no = [] + for scfno in range(len(SCF_no_run)): + Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) + Error_SCF_no1=Error_SCF_no + Error_SCF_no = max(Error_SCF_no) + if Error_SCF_no < 0: + warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + elif Error_SCF_no > 0: + warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + + # F_run = info_run["force"] + # F_ref = info_ref["force"] + # relax_steps = len(F_run) + # F_error = [] + # F_error_relax=[] + # print("yes") + # print(info_run) + # print(info_ref) + # print("no") + scfpos_run = info_run["scfpos"] + scfpos_ref = info_ref["scfpos"] + scfpos_err = [] + scfpos_err_abinit = [] + + #for j in range(relax_steps): + for k in range(len(scfpos_run[0])): + scfpos_err.append([abs(scfpos_run[-1][k][0]-scfpos_ref[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_ref[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_ref[-1][k][2])]) + if isabinit == True: + scfpos_err_abinit.append([abs(scfpos_run[-1][k][0]-scfpos_abinit[-1][k][0]), abs(scfpos_run[-1][k][1]-scfpos_abinit[-1][k][1]), abs(scfpos_run[-1][k][2]-scfpos_abinit[-1][k][2])]) + scfpos_err=max(sum(scfpos_err,[])) + if isabinit == True: + scfpos_err_abinit=max(sum(scfpos_err_abinit,[])) + + # stress_run = info_run["stress"] + # stress_ref = info_ref["stress"] + # stress_error = [] + # stress_error_abinit = [] + # print(systems[i]) + # print(stress_run) + # print(stress_ref) + # for k in range(3): + # stress_error.append([abs(stress_run[-1][k][0]-stress_ref[-1][k][0]), abs(stress_run[-1][k][1]-stress_ref[-1][k][1]), abs(stress_run[-1][k][2]-stress_ref[-1][k][2])]) + # if isabinit == True: + # stress_error_abinit.append([abs(stress_run[-1][k][0]-stress_abinit[-1][k][0]), abs(stress_run[-1][k][1]-stress_abinit[-1][k][1]), abs(stress_run[-1][k][2]-stress_abinit[-1][k][2])]) + # stress_error=max(sum(stress_error,[])) + # if isabinit == True: + # stress_error_abinit=max(sum(stress_error_abinit,[])) + + cell_run = info_run["cell"] + cell_ref = info_ref["cell"] + cell_error = [] + cell_error_abinit =[] + for k in range(len(cell_run[0])): + cell_error.append(abs(cell_run[-1][k]-cell_ref[-1][k])) + if isabinit == True: + cell_error_abinit.append(abs(cell_run[-1][k]-cell_abinit[-1][k])) + cell_error =max(cell_error) + if isabinit == True: + cell_error_abinit =max(cell_error_abinit) + + # scfno_run = info_run["scfno"] + # scfno_ref = info_ref["scfno"] + # scfno_error = [] + # for j in range(len(scfno_run)): + # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) + # scfno_error = scfno_error[-1] + + walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 + if isparallel == False or info_run["ismemcheck"] == True: + walltime_error = 0 + Wall_error.append(walltime_error) + + if walltime_error < 0: + warning_message=warning_message+" Walltime is smaller than the reference" + if walltime_error > wall_tol: + warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" + + text = "System name: "+systems[i]+"\n"+"Total relaxation\n" + text = text+"Error in energy in the final relaxed structure (Ha/atom): "+'{0:1.2e}'.format(E_err)+"\n" + text = text+ "Error in the final relaxed Cell (Bohr): "+ '{0:1.2e}'.format(cell_error) +" \n" + text = text+ "Error in the final relaxed atom position (Bohr): "+ '{0:1.2e}'.format(scfpos_err) +" \n" + text = text+"Number of SCF iteration) error: "+ str(Error_SCF_no)+"\n" + if isabinit == True: + text = text+"Corresponding error from ABINIT reference: \n"+"Energy error (Ha/atom): "+ str(E_err_abinit)+"\n" + text = text+"Atom position error (Bohr): "+'{0:1.2e}'.format(scfpos_err_abinit) +" \n" + text = text+ "Cell error (Bohr): "+ '{0:1.2e}'.format(cell_error_abinit) +" \n" + if isparallel == True and info_run["ismemcheck"] == False: + text = text+"walltime error (%): "+'{0:1.2e}'.format(walltime_error)+"\n" + #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" + text = text+text1+text2+text3 + Failure_text = "" + if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_err <= E_tol and cell_error <= CELL_tol and scfpos_err <= scfpos_tol and memlost == 0): + test_status.append("passed") + text="Test Result: Passed \n"+text + else: + Failure_text = Failure_text+"Test for this system "+" failed in: " + if (errspin > spin_tol): + Failure_text = Failure_text + "Spin polarization, " + if (E_sys_err > E_tol): + Failure_text = Failure_text + "Energy, " + if (cell_error > CELL_tol): + Failure_text = Failure_text + "Relaxed Cell length, " + if (scfpos_err > scfpos_tol): + Failure_text = Failure_text + "Relaxed position, " + if (Error_SCF_no > scfno_tol): + Failure_text = Failure_text + "Number of SCF iterations, " + if (memlost > 0): + Failure_text = Failure_text + "Memory leak, " + Error_message_global.append(Failure_text) + + test_status.append("failed") + text="Test Result: Failed \n"+text + if walltime_error > wall_tol: + text = text + "Warning: walltime exceeded" + if err_memused > memused_tol: + text = text + "Warning: Memory used exceeded" + texttoprint.append(text) + Warning_message_global.append(warning_message) + + + elif info_run["Type"]=="MD": + memlost=0 + warning_message = "" + text1='' + err_memused = 0 + text2='' + errspin = 0 + text3='' + no_atoms = info_run["no_atoms"] + + if info_run["isspin"] == True: + if info_run["isorient"] == False: + # print(systems[i]) + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + if (type(magnetization_ref) == list): + errspin = 0.0; + for mm in range(len(magnetization_run)): + if (abs(magnetization_run[mm] - magnetization_ref[mm])>errspin): + errspin = abs(magnetization_run[mm] - magnetization_ref[mm]) + else: + errspin = abs(magnetization_run - magnetization_ref) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = abs(magnetization_run - magnetization_abinit) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + else: + magnetization_ref = info_ref["magnetization"] + magnetization_run = info_run["magnetization"] + errspin = max([abs(magnetization_run[0] - magnetization_ref),abs(magnetization_run[1] - magnetization_ref),abs(magnetization_run[2] - magnetization_ref)]) + text3 = "Spin polarized calculation: \n"+"Error in net magnetization: " + str(errspin)+"\n" + + if isabinit == True: + magnetization_abinit = info_abinit["magnetization"] + errspinabinit = max([abs(magnetization_run[0] - magnetization_abinit),abs(magnetization_run[1] - magnetization_abinit),abs(magnetization_run[2] - magnetization_abinit)]) + text3 = text3+"Error in net magnetization from abinit: " + str(errspinabinit)+"\n" + + if info_run["ismemused"] == True: + if info_run["isorient"] == False: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = (memused_run - memused_ref)/memused_ref *100 + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + else: + memused_ref = info_ref["memused"] + memused_run = info_run["memused"] + if memused_ref > 0: + err_memused = max([(memused_run[0] - memused_ref)/memused_ref *100,(memused_run[1] - memused_ref)/memused_ref *100,(memused_run[2] - memused_ref)/memused_ref *100]) + else: + err_memused = 0 + text2 = "Actual Memory used in cluster: "+"\n"+"Total memory used error (%): "+str(err_memused)+" \n" + + if info_run["ismemcheck"]==True: + if info_run["isorient"] == False: + memlost = info_run["memlost"] + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + else: + memlost = info_run["memlost"] + memlost = max(memlost) + text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" + if len(info_run["energy"]) != len(info_ref["energy"]): + test_status.append("failed") + text = "System name: "+systems[i]+"\n"+"different number of MD iterations from the hence failed!" + else: + E_ref = info_ref["energy"] + E_run = info_run["energy"] + + SCF_no_ref = info_ref["SCF_no"] + SCF_no_run = info_run["SCF_no"] + Error_SCF_no = [] + for scfno in range(len(SCF_no_run)): + Error_SCF_no.append(SCF_no_run[scfno] - SCF_no_ref[scfno]) + Error_SCF_no1=Error_SCF_no + Error_SCF_no = max(Error_SCF_no) + if Error_SCF_no < 0: + warning_message=warning_message+ " Number of SCF iterations are smaller (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + elif Error_SCF_no > 0: + warning_message=warning_message+ " Number of SCF iterations are larger (" +str(Error_SCF_no)+"/"+str(SCF_no_ref[Error_SCF_no1.index(Error_SCF_no)])+") than the reference" + if isabinit == True: + E_abinit = info_abinit["energy"] + E_err_relax=[] + + + for j in range(len(info_run["energy"])): + if info_run["isorient"] == False: + E_err_relax.append(abs(E_ref[j]-E_run[j])) + else: + E_err_relax.append(max([abs(E_ref[j]-E_run[0][j]),abs(E_ref[j]-E_run[1][j]),abs(E_ref[j]-E_run[2][j])])) + if isabinit == True: + E_err_abinit = [] + for j in range(len(info_abinit["energy"])): + if info_run["isorient"] == False: + E_err_abinit.append(abs(E_abinit[j]/no_atoms-E_run[j])) + else: + E_err_abinit.append(max([abs(E_abinit[j]/no_atoms-E_run[0][j]),abs(E_abinit[j]/no_atoms-E_run[1][j]),abs(E_abinit[j]/no_atoms-E_run[2][j])])) + + E_sys_err = max(E_err_relax) + Ener_error.append(E_sys_err) + + ken_ref = info_ref["KEN"] + ken_run = info_run["KEN"] + + + + + if isabinit == True: + ken_abinit = info_abinit["KEN"] + MD_iter = len(ken_run) + + ken_error = [] + + for j in range(MD_iter): + ken_error.append(abs(ken_ref[j]-ken_run[j])) + if isabinit == True: + ken_error_abinit=[] + for j in range(MD_iter): + ken_error_abinit.append(abs(ken_abinit[j]/no_atoms-ken_ref[j])) + max_KENerror = max(ken_error) + + velocity_run = info_run["velocity"] + velocity_ref = info_ref["velocity"] + + velocity_error = [] + velocity_error_relax=[] + #no_atoms = len(F_run[0]) + if len(sum(velocity_run,[])) > 0: + for j in range(MD_iter): + temp= [] + for k in range(len(velocity_run[0])): + temp.append([abs(velocity_run[j][k][0]-velocity_ref[j][k][0]), abs(velocity_run[j][k][1]-velocity_ref[j][k][1]), abs(velocity_run[j][k][2]-velocity_ref[j][k][2])]) + velocity_error.append(temp) + + for j in range(MD_iter): + temp = velocity_error[j] + temp = sum(temp,[]) + velocity_error_relax.append(max(temp)) + maxvelocity_err = max(velocity_error_relax) + else: + velocity_error_relax = [0 for md in range(MD_iter)] + maxvelocity_err = 0 + # F_error_relax_abinit = [0 for md in range(MD_iter)] + + + F_run = info_run["force"] + F_ref = info_ref["force"] + + F_error = [] + F_error_relax=[] + #no_atoms = len(F_run[0]) + if len(sum(F_run,[])) > 0: + for j in range(MD_iter): + temp= [] + for k in range(len(F_run[0])): + temp.append([abs(F_run[j][k][0]-F_ref[j][k][0]), abs(F_run[j][k][1]-F_ref[j][k][1]), abs(F_run[j][k][2]-F_ref[j][k][2])]) + F_error.append(temp) + + for j in range(MD_iter): + temp = F_error[j] + temp = sum(temp,[]) + F_error_relax.append(max(temp)) + maxF_err = max(F_error_relax) + + + if isabinit == True: + F_abinit = info_abinit["force"] + F_error_abinit = [] + F_error_relax_abinit=[] + for j in range(MD_iter): + temp= [] + for k in range(no_atoms): + temp.append([abs(F_run[j][k][0]-F_abinit[j][k][0]), abs(F_run[j][k][1]-F_abinit[j][k][1]), abs(F_run[j][k][2]-F_abinit[j][k][2])]) + F_error_abinit.append(temp) + for j in range(MD_iter): + temp = F_error_abinit[j] + temp = sum(temp,[]) + F_error_relax_abinit.append(max(temp)) + else: + F_error_relax = [0 for md in range(MD_iter)] + maxF_err = 0 + F_error_relax_abinit = [0 for md in range(MD_iter)] + + + + ionic_stress_run = info_run["ionic_stress"] + ionic_stress_ref = info_ref["ionic_stress"] + ionic_stress_error = [] + ionic_stress_error_relax=[] + if len(sum(ionic_stress_run,[]))>0: + for j in range(MD_iter): + temp= [] + for k in range(len(ionic_stress_run[0])): + temp1 =[] + for jj in range(len(ionic_stress_run[0][k])): + if abs(ionic_stress_run[j][k][jj]) > 0.01: + temp1.append(100*(abs(ionic_stress_run[j][k][jj]-ionic_stress_ref[j][k][jj]))/abs(ionic_stress_ref[j][k][jj])) + else: + temp1.append(0) + temp.append(temp1) + #temp.append([100*(abs(stress_run[j][k][0]-stress_ref[j][k][0]))/abs(stress_ref[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_ref[j][k][1]))/abs(stress_ref[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_ref[j][k][2]))/abs(stress_ref[j][k][2])]) + ionic_stress_error.append(temp) + for j in range(MD_iter): + temp = ionic_stress_error[j] + temp = sum(temp,[]) + ionic_stress_error_relax.append(max(temp)) + max_ionic_stress_error = max(ionic_stress_error_relax) + else: + ionic_stress_error_relax = [0 for md in range(MD_iter)] + # stress_error_relax_abinit = [0 for md in range(MD_iter)] + max_ionic_stress_error= 0 + + + stress_run = info_run["stress"] + stress_ref = info_ref["stress"] + stress_error = [] + stress_error_relax=[] + if len(sum(stress_run,[]))>0: + for j in range(MD_iter): + temp= [] + for k in range(len(stress_run[0])): + temp1 =[] + for jj in range(len(stress_run[0][k])): + if abs(stress_run[j][k][jj]) > 0.01: + temp1.append(100*(abs(stress_run[j][k][jj]-stress_ref[j][k][jj]))/abs(stress_ref[j][k][jj])) + else: + temp1.append(0) + temp.append(temp1) + #temp.append([100*(abs(stress_run[j][k][0]-stress_ref[j][k][0]))/abs(stress_ref[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_ref[j][k][1]))/abs(stress_ref[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_ref[j][k][2]))/abs(stress_ref[j][k][2])]) + stress_error.append(temp) + for j in range(MD_iter): + temp = stress_error[j] + temp = sum(temp,[]) + stress_error_relax.append(max(temp)) + max_stress_error = max(stress_error_relax) + + if isabinit == True: + stress_abinit = info_abinit["stress"] + stress_error_abinit = [] + stress_error_relax_abinit=[] + for j in range(MD_iter): + temp= [] + for k in range(len(stress_run[0])): + temp1 =[] + for jj in range(len(stress_run[0][k])): + if abs(stress_run[j][k][jj]) > 0.01: + temp1.append(100*(abs(stress_run[j][k][jj]-stress_abinit[j][k][jj]))/abs(stress_abinit[j][k][jj])) + else: + temp1.append(0) + temp.append(temp1) + #temp.append([100*(abs(stress_run[j][k][0]-stress_abinit[j][k][0]))/abs(stress_abinit[j][k][0]), 100*(abs(stress_run[j][k][1]-stress_abinit[j][k][1]))/abs(stress_abinit[j][k][1]), 100*(abs(stress_run[j][k][2]-stress_abinit[j][k][2]))/abs(stress_abinit[j][k][2])]) + stress_error_abinit.append(temp) + for j in range(MD_iter): + temp = stress_error_abinit[j] + temp = sum(temp,[]) + stress_error_relax_abinit.append(max(temp)) + else: + stress_error_relax = [0 for md in range(MD_iter)] + stress_error_relax_abinit = [0 for md in range(MD_iter)] + max_stress_error= 0 + + + # scfno_run = info_run["scfno"] + # scfno_ref = info_ref["scfno"]+ + # scfno_error = [] + # for j in range(len(scfno_run)): + # scfno_error.append(abs(scfno_run[j]-scfno_ref[j])) + # scfno_error = max(scfno_error) + walltime_error = (info_run["walltime"][0]-info_ref["walltime"][0])/info_ref["walltime"][0] *100 + if isparallel == False or info_run["ismemcheck"] == True: + walltime_error = 0 + Wall_error.append(walltime_error) + if walltime_error < 0: + warning_message=warning_message+" Walltime is smaller than the reference" + if walltime_error > wall_tol: + warning_message=warning_message+" Walltime exceeded by "+ str(walltime_error)+"%" + + text = "System name: "+systems[i]+"\n"+"MD Simulation\n"+"MD step "+"Energy Error (Ha/atom) "+"Ionic KE error (Ha/atom) Force Error (Ha/Bohr) Stress error (%) Ionic Stress error (%) velocity error (A.U.)\n" + + for j in range(MD_iter): + text = text+str(j)+" "+'{0:1.2e}'.format(E_err_relax[j])+" "+'{0:1.2e}'.format(ken_error[j])+ " " + '{0:1.2e}'.format(F_error_relax[j])+ " "+'{0:1.2e}'.format(stress_error_relax[j])+" "+'{0:1.2e}'.format(ionic_stress_error_relax[j])+" "+'{0:1.2e}'.format(velocity_error_relax[j])+"\n" + text = text+"Number of SCF iteration) error: "+ str(Error_SCF_no)+"\n" + if isparallel == True and info_run["ismemcheck"] == False: + text = text+"walltime error (%): "+str(walltime_error)+"\n" + #text = text+"Error in number of SCF iterations for convergence: "+str(scfno_error)+"\n" + if isabinit == True: + text = text+"Error from ABINIT reference: \n" + text = text+"MD step Energy Error (Ha/atom) "+"Ionic KE error (Ha/atom) \n" + for j in range(MD_iter): + text = text+str(j)+" "+'{0:1.2e}'.format(E_err_abinit[j])+" "+'{0:1.2e}'.format(ken_error_abinit[j])+"\n" + text = text+text1+text2+text3 + Failure_text="" + if (Error_SCF_no <= scfno_tol and errspin <= spin_tol and E_sys_err <= E_tol and max_KENerror <= KEN_tol and memlost == 0 and maxF_err <= F_tol and maxvelocity_err <= F_tol and max_ionic_stress_error <= stress_tol and max_stress_error <= stress_tol): + test_status.append("passed") + text="Test Result: Passed \n"+text + else: + Failure_text = Failure_text+"Test for this system "+" failed in: " + if (errspin > spin_tol): + Failure_text = Failure_text + "Spin polarization, " + if (E_sys_err > E_tol): + Failure_text = Failure_text + "Energy, " + if (max_KENerror > KEN_tol): + Failure_text = Failure_text + "Ionic KE, " + if (maxF_err > F_tol): + Failure_text = Failure_text + "Force, " + if (Error_SCF_no > scfno_tol): + Failure_text = Failure_text + "Number of SCF iterations, " + if (memlost > 0): + Failure_text = Failure_text + "Memory leak, " + Error_message_global.append(Failure_text) + test_status.append("failed") + text="Test Result: Failed \n"+text + if walltime_error > wall_tol: + text = text + "Warning: walltime exceeded" + if err_memused > memused_tol: + text = text + "Warning: Memory used exceeded" + texttoprint.append(text) + Warning_message_global.append(warning_message) + + + + passtests = 0; + failtests = 0; + + for pp in range(len(test_status)): + if test_status[pp]=="passed": + passtests=passtests+1 + else: + failtests=failtests+1 + ########## End Error calculation ###################### + ################### Printing ############################################################# + f_report = open("Report.txt",'w') + f_report.write("*************************************************************************** \n") + f_report.write("* TEST REPORT (Version 25 jan 2023) *\n* Date: "+date_time+" * \n") + f_report.write("*************************************************************************** \n") + f_report.write("Tests Passed: "+str(passtests)+"/"+str(passtests+failtests)+"\n") + f_report.write("Tests Failed: "+str(failtests)+"/"+str(passtests+failtests)+"\n") + f_report.write("Average error in energy (Ha/atom): "+str(sum(Ener_error)/len(Ener_error))+"\n") + f_report.write("*************************************************************************** \n") + f_report.write("*************************************************************************** \n") + f_report.write(" Details for the Passed systems \n") + #f_report.write("*************************************************************************** \n") + for ii in range(len(systems)): + if test_status[ii] == "passed": + f_report.write("-------------------------- \n") + f_report.write(texttoprint[ii]) + f_report.write("-------------------------- \n") + f_report.write("\n") + #f_report.write("*************************************************************************** \n") + f_report.write(" End for the Passed systems \n") + f_report.write("*************************************************************************** \n") + + f_report.write("\n") + f_report.write("\n") + + f_report.write("*************************************************************************** \n") + f_report.write(" Details for the Failed systems \n") + #f_report.write("*************************************************************************** \n") + for ii in range(len(systems)): + if test_status[ii] == "failed": + f_report.write("-------------------------- \n") + f_report.write(texttoprint[ii]) + f_report.write("-------------------------- \n") + f_report.write("\n") + #f_report.write("*************************************************************************** \n") + f_report.write(" End for the Failed systems \n") + f_report.write("*************************************************************************** \n") + f_report.close() + return(test_status, Warning_message_global, Error_message_global) + +# Main python file for the testing framework +# written by Shashikant Kumar, PhD + +############################################################################################################################################################################# +############################################################################################################################################################################# + +if __name__ == '__main__': + args = sys.argv[1:] + # finding systems and corresponding tags + isparallel = True + ismempbs =False + ifVHQ = False + isAuto = False + is_valgrind_all = False + is_update_reference = False + temp_result = False + no_concurrency=6 # number of jobs running concurrently on github server + + systemstags = findsystems(['memcheck']) + systems_valgrind = systemstags[0] + tags_sys_valgrind = systemstags[1] + tols_sys_valgrind = systemstags[2] + systems_all = SYSTEMS['systemname'] + tags_sys_all = SYSTEMS['Tags'] + tols_sys_all = SYSTEMS['Tols'] + + + index_memcheck_systems = [] + for i in range(len(systems_valgrind)): + index_temp = systems_all.index(systems_valgrind[i]) + index_memcheck_systems.append(index_temp) + del systems_all[index_temp] + del tags_sys_all[index_temp] + del tols_sys_all[index_temp] + + if 'only_compare' in args: + temp_result = True + args.remove('only_compare') + + if 'update_reference' in args: + is_update_reference = True + args.remove('update_reference') + + + + + if len(args) == 1 and re.findall(r'run_local',args[0]) == ['run_local']: + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + isAuto = True + ifVHQ = False + isparallel = False + + if len(args) == 1 and re.findall(r'clean_temp',args[0]) == ['clean_temp']: + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + count=0 + for s in systems: + os.chdir(s) + if 'orient' in tags_sys[count]: + os.system("rm -r temp_run1 temp_run2 temp_run3") + else: + os.system("rm -r temp_run") + count=count+1 + os.chdir("./..") + sys.exit("Deleted the temp files") + + if len(args) == 1 and re.findall(r'quick_run',args[0]) == ['quick_run']: + systems=['BaTiO3_quick','H2O_sheet_quick','H2O_wire_quick','SiH4_quick'] + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + isAuto = True + ifVHQ = False + isparallel = False + + if len(args) == 1 and re.findall(r'autosys',args[0]) == ['autosys']: + indx_test_temp = re.findall(r'\d+',args[0]) + indx_test = int(indx_test_temp[0]) + if True: + isAuto = True + ifVHQ = False + isparallel = False + # systems1=SYSTEMS['systemname'] + # tags_sys1=SYSTEMS['Tags'] + # tols_sys1=SYSTEMS['Tols'] + systems1 = systems_all + tags_sys1 = tags_sys_all + tols_sys1 = tols_sys_all + tags_sys2 = [ tags_sys1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] + tols_sys2 = [ tols_sys1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] + systems2 = [ systems1[i] for i in range(len(systems1)) if systems1[i] not in ['Fe_spin','He16_NVKG','MgO','Si8_kpt_valgrind','MoS2','SiH4','BaTiO3_valgrind']] + no_systems = len(systems2) + + systems = systems2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] + tols_sys = tols_sys2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] + tags_sys = tags_sys2[(indx_test-1)*int(no_systems/no_concurrency):(indx_test-1)*int(no_systems/no_concurrency)+int(no_systems/no_concurrency)] + remain_systems = no_systems - no_concurrency * int(no_systems/no_concurrency); + + if indx_test < remain_systems: + systems.append(systems2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) + tols_sys.append(tols_sys2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) + tags_sys.append(tags_sys2[indx_test+no_concurrency * int(no_systems/no_concurrency)]) + + # if len(args) == 1: + # if args[0] == "autosys": + # ifVHQ = False + # isparallel = False + # systems_temp=SYSTEMS['systemname'] + # tags_sys_temp=SYSTEMS['Tags'] + # tols_sys_temp=SYSTEMS['Tols'] + # systems = [] + # tags_sys = [] + # tags_sys = [] + # for i in range(len(systems_temp)): + # if systems_temp[i] not in ['He16_NVTNH','He16_NVKG','MgO','Si8_kpt','CuSi7','MoS2']: + # systems.append(systems_temp[i]) + # tags_sys.append(tags_sys_temp[i]) + # tags_sys.append(tags_sys_temp[i]) + if len(args) >= 2: + assert (args[0]=="-tags" or args[0] == "-systems" ), "first argument of the the code is either '-tags' or '-systems'" + + if args[0] == "-tags": + tags = args[1:] + if tags == ['VHQ']: + ifVHQ = True + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + elif tags == ['valgrind_include']: + is_valgrind_include = True + systems = systems_valgrind + tags_sys = tags_sys_valgrind + tols_sys = tols_sys_valgrind + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + elif ((tags == ['valgrind_include', 'VHQ']) or (tags == ['VHQ','valgrind_include'])): + is_valgrind_include = True + systems = systems_valgrind + tags_sys = tags_sys_valgrind + tols_sys = tols_sys_valgrind + ifVHQ = True + elif tags == ['valgrind_all']: + is_valgrind_all = True + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + + elif tags == ['serial','memused']: + isparallel = False + ismempbs = True + tags.remove('memused') + tags.remove('serial') + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + elif tags ==['serial']: + isparallel = False + tags.remove('serial') + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + elif tags == ['memused']: + ismempbs = True + tags.remove('memused') + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + else: + if "serial" in tags: + isparallel = False + tags.remove('serial') + if "valgrind_all" in tags: + is_valgrind_all = True; + tags.remove('valgrind_all') + if "memused" in tags: + ismempbs = True + tags.remove('memused') + if "VHQ" in tags: + ifVHQ = True + tags.remove('VHQ') + if "run_local" in tags: + isAuto = True + ifVHQ = False + isparallel = False + tags.remove('run_local') + if tags == []: + # tags_sys=SYSTEMS['Tags'] + # systems=SYSTEMS['systemname'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + else: + systemstags = findsystems(tags) + systems = systemstags[0] + tags_sys = systemstags[1] + tols_sys = systemstags[2] + if args[0] == "-systems": + if ('memused' in args[1:]): + ismempbs = True + args.remove('memused') + + if 'VHQ' in args[1:]: + ifVHQ = True + systems = args[1:] + systems.remove('VHQ') + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + + elif ('serial' in args[1:]): + isparallel = False + ismempbs = True + systems = args[1:] + systems.remove('serial') + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + + elif ('valgrind_all' in args[1:]): + is_valgrind_all = True; + systems = args[1:] + systems.remove('valgrind_all') + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + + elif 'run_local' in args[1:]: + isAuto = True + ifVHQ = False + isparallel = False + systems = args[1:] + systems.remove('run_local') + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + + else: + systems = args[1:] + tags_sys = [] + tols_sys = [] + for i in range(len(systems)): + for j in range(len(SYSTEMS["systemname"])): + if systems[i] == SYSTEMS["systemname"][j]: + tags_sys.append(SYSTEMS["Tags"][j]) + tols_sys.append(SYSTEMS["Tols"][j]) + + if len(args) == 0: + # systems=SYSTEMS['systemname'] + # tags_sys=SYSTEMS['Tags'] + # tols_sys=SYSTEMS['Tols'] + systems = systems_all + tags_sys = tags_sys_all + tols_sys = tols_sys_all + + ######################## Classifying further for memcheck, MD, relax ########################################### + + singlept = [] + Type=[] + memcheck=[] + isspin=[] + isorient=[] + for i in range(len(systems)): + if ("orient" in tags_sys[i]): + isorient.append(True) + else: + isorient.append(False) + if ("spin" in tags_sys[i]): + isspin.append(True) + else: + isspin.append(False) + if ("memcheck" in tags_sys[i]) or (is_valgrind_all == True): + memcheck.append(True) + else: + memcheck.append(False) + + if ("relax_cell" in tags_sys[i]): + singlept.append(False) + Type.append("relax_cell") + elif ("relax_atom_nlcg" in tags_sys[i]) or ("relax_atom_lbfgs" in tags_sys[i]) or ("relax_atom_fire" in tags_sys[i]) : + singlept.append(False) + Type.append("relax_atom") + elif ("relax_total_nlcg" in tags_sys[i]) or ("relax_total_lbfgs" in tags_sys[i]) or ("relax_total_fire" in tags_sys[i]): + singlept.append(False) + Type.append("relax_total") + elif ("md_nve" in tags_sys[i]) or ("md_nvtnh" in tags_sys[i]) or ("md_nvkg" in tags_sys[i]) or ("md_npt" in tags_sys[i]): + singlept.append(False) + Type.append("MD") + else: + singlept.append(True) + Type.append("None") + + # if True: + # index_count=0 + # for systs in systems: + # os.chdir(systs) + # if 'orient' in tags_sys[index_count]: + # os.system("mv low_accuracy_orientation1 standard_orientation1") + # os.system("mv low_accuracy_orientation2 standard_orientation2") + # os.system("mv low_accuracy_orientation3 standard_orientation3") + # else: + # os.system("mv low_accuracy standard") + # index_count = index_count + 1 + # os.chdir("./..") + # sys.exit("Renamed low-accuracy folders") + # ewoo + + if is_update_reference: + if ifVHQ: + accuracy_text = 'high_accuracy' + else: + accuracy_text = 'standard' + + index_count=0 + for systs in systems: + os.chdir(systs) + if 'orient' in tags_sys[index_count]: + if Type[index_count] == "None": + os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") + os.system("cp temp_run1/"+systs+".static "+accuracy_text+"_orientation1/"+systs+".refstatic") + os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") + os.system("cp temp_run2/"+systs+".static "+accuracy_text+"_orientation2/"+systs+".refstatic") + os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") + os.system("cp temp_run3/"+systs+".static "+accuracy_text+"_orientation3/"+systs+".refstatic") + elif Type[index_count] == "MD": + os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") + os.system("cp temp_run1/"+systs+".aimd "+accuracy_text+"_orientation1/"+systs+".refaimd") + os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") + os.system("cp temp_run2/"+systs+".aimd "+accuracy_text+"_orientation2/"+systs+".refaimd") + os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") + os.system("cp temp_run3/"+systs+".aimd "+accuracy_text+"_orientation3/"+systs+".refaimd") + elif ((Type[index_count] == "relax_atom") or (Type[index_count] == "relax_cell") or (Type[index_count] == "relax_total")): + os.system("cp temp_run1/"+systs+".out "+accuracy_text+"_orientation1/"+systs+".refout") + os.system("cp temp_run1/"+systs+".geopt "+accuracy_text+"_orientation1/"+systs+".refgeopt") + os.system("cp temp_run2/"+systs+".out "+accuracy_text+"_orientation2/"+systs+".refout") + os.system("cp temp_run2/"+systs+".geopt "+accuracy_text+"_orientation2/"+systs+".refgeopt") + os.system("cp temp_run3/"+systs+".out "+accuracy_text+"_orientation3/"+systs+".refout") + os.system("cp temp_run3/"+systs+".geopt "+accuracy_text+"_orientation3/"+systs+".refgeopt") + else: + if Type[index_count] == "None": + os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") + os.system("cp temp_run/"+systs+".static "+accuracy_text+"/"+systs+".refstatic") + elif Type[index_count] == "MD": + os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") + os.system("cp temp_run/"+systs+".aimd "+accuracy_text+"/"+systs+".refaimd") + elif ((Type[index_count] == "relax_atom") or (Type[index_count] == "relax_cell") or (Type[index_count] == "relax_total")): + os.system("cp temp_run/"+systs+".out "+accuracy_text+"/"+systs+".refout") + os.system("cp temp_run/"+systs+".geopt "+accuracy_text+"/"+systs+".refgeopt") + index_count = index_count + 1 + os.chdir("./..") + sys.exit("Reference files have been updated\n") + + ### Reading number of processors from the input file if isparallel == True + indexy=0 + if isparallel == True: + procs_nodes_cluster = [nprocs_tests, nnodes_tests] + else: + procs_nodes_cluster = [1, 1] + + ######################### Launching the jobs ###################################################################### + # launch in a batch of 5 systems in a single pbs file in case of "mempbscheck == False" and in a batch of 1 otherwise + # Input to the launch function should be - (i) systems (ii) ifmempbs (iii) numberofprocs + if isAuto == False and temp_result == False: + jobID = launchsystems(systems,memcheck,procs_nodes_cluster,ismempbs, ifVHQ, isorient, not isparallel) + + ############################### Monitoring ######################################################################### + syst_temp = [] + isorient_temp=[] + for i in range(len(systems)): + syst_temp.append(systems[i]) + isorient_temp.append(isorient[i]) + + for i in range_with_status(len(systems)): + temp = True + while temp: + # print(syst_temp, "\n") + for j in range(len(syst_temp)): + # if isfinishedJobsID(jobID) == True: + # del syst_temp[j] + # del isorient_temp[j] + # temp = False + # break + if isfinished(syst_temp[j], isorient_temp[j]) == True: + del syst_temp[j] + del isorient_temp[j] + # syst_temp.remove(syst_temp[j]) + # isorient_temp.remove(isorient_temp[j]) + temp = False + break + time.sleep(0.3) + time.sleep(10) + + print('\n') + elif isAuto == True and temp_result == False: + countrun=0 + for systs in systems: + print(str(countrun)+": "+systs+" started running") + os.chdir(systs) + if isorient[countrun] == False: + if os.path.exists("temp_run"): + os.system("rm -r temp_run") + os.system("mkdir temp_run") + os.system("cp standard/*.inpt ./temp_run/") + os.system("cp standard/*.ion ./temp_run/") + # os.system("cp ./*.psp8 ./temp_run/") + else: + os.system("mkdir temp_run") + os.system("cp standard/*.inpt ./temp_run/") + os.system("cp standard/*.ion ./temp_run/") + # os.system("cp ./*.psp8 ./temp_run/") + os.chdir("temp_run") + os.system("./../../sparc -name "+systs+" > log") + else: + if os.path.exists("temp_run1"): + os.system("rm -r temp_run1") + os.system("mkdir temp_run1") + os.system("cp standard_orientation1/*.inpt ./temp_run1/") + os.system("cp standard_orientation1/*.ion ./temp_run1/") + # os.system("cp ./*.psp8 ./temp_run1/") + else: + os.system("mkdir temp_run1") + os.system("cp standard_orientation1/*.inpt ./temp_run1/") + os.system("cp standard_orientation1/*.ion ./temp_run1/") + # os.system("cp ./*.psp8 ./temp_run1/") + os.chdir("temp_run1") + os.system("./../../sparc -name "+systs+" > log") + + os.chdir("./..") + if os.path.exists("temp_run2"): + os.system("rm -r temp_run2") + os.system("mkdir temp_run2") + os.system("cp standard_orientation2/*.inpt ./temp_run2/") + os.system("cp standard_orientation2/*.ion ./temp_run2/") + # os.system("cp ./*.psp8 ./temp_run2/") + else: + os.system("mkdir temp_run2") + os.system("cp standard_orientation2/*.inpt ./temp_run2/") + os.system("cp standard_orientation2/*.ion ./temp_run2/") + # os.system("cp ./*.psp8 ./temp_run2/") + + os.chdir("temp_run2") + os.system("./../../sparc -name "+systs+" > log") + os.chdir("./..") + if os.path.exists("temp_run3"): + os.system("rm -r temp_run3") + os.system("mkdir temp_run3") + os.system("cp standard_orientation3/*.inpt ./temp_run3/") + os.system("cp standard_orientation3/*.ion ./temp_run3/") + # os.system("cp ./*.psp8 ./temp_run3/") + else: + os.system("mkdir temp_run3") + os.system("cp standard_orientation3/*.inpt ./temp_run3/") + os.system("cp standard_orientation3/*.ion ./temp_run3/") + # os.system("cp ./*.psp8 ./temp_run3/") + os.chdir("temp_run3") + os.system("./../../sparc -name "+systs+" > log") + countrun=countrun+1 + print(str(countrun)+": "+systs+" has finished running") + os.chdir("./../..") + + + ####################################################################################################################### + + count_run=0 + data_info={} + sys_which_ran_idx=[] + try: + os.chdir(home_directory) + temp=getInfo(systems[0],singlept[0],Type[0],False,memcheck[0],ismempbs,isspin[0],ifVHQ,isorient[0],tols_sys[0]) + temp1=getInfo(systems[0],singlept[0],Type[0],True,memcheck[0],ismempbs,isspin[0],ifVHQ,isorient[0],tols_sys[0]) + data_info[count_run] = {'a': temp, 'b': temp1} + sys_which_ran_idx.append(count_run) + count_run=count_run+1 + except: + print("Warning: "+systems[0]+" did not run or some other issue: please check that \n") + + #temp2 = getInfo(systems[0],singlept[0],Type[0],True,memcheck[0],ismempbs,isspin[0]) + # if os.path.exists('./'+systems[0]+"/"+systems[0]+".refabinitout"): + # temp2 = getInfoAbinit(systems[0],singlept[0],Type[0],isspin[0],ifVHQ) + # data_info = {0: {'a': temp, 'b': temp1, 'c': temp2}} + # else: + + for i in range(len(systems)): + if i>0: + try: + os.chdir(home_directory) + temp=getInfo(systems[i],singlept[i],Type[i],False,memcheck[i],ismempbs,isspin[i],ifVHQ,isorient[i],tols_sys[i]) + temp1=getInfo(systems[i],singlept[i],Type[i],True,memcheck[i],ismempbs,isspin[i],ifVHQ,isorient[i],tols_sys[i]) + temp_dict = {'a': temp, 'b': temp1} + data_info[count_run] = temp_dict + sys_which_ran_idx.append(i) + count_run=count_run+1 + + except: + print("Warning: system named '"+systems[i]+"' did not run or some other issue: please check and rerun this system again \n") + + + #tols = readtol(tolfilname) + sys_which_ran=[] + isparallel_which_ran=[] + ifVHQ_which_ran=[] + isorient_which_ran=[] + + for i in range(len(systems)): + if i in sys_which_ran_idx: + sys_which_ran.append(systems[i]) + isorient_which_ran.append(isorient[i]) + + + os.chdir(home_directory) + test_status, Warning_message_global, Error_message_global = WriteReport(data_info, sys_which_ran, isparallel, ifVHQ, isorient_which_ran) + passtests = 0; + failtests = 0; + for pp in range(len(test_status)): + if test_status[pp]=="passed": + passtests=passtests+1 + else: + failtests=failtests+1 + + #print("out of "+str(passtests+failtests)+"tests, "+str(passtests)+" tests have passed, and "+str(failtests)+" have failed \n") + CGREEN='\033[92m' + CRED = '\033[91m' + CWHITE='\33[0m' + CBLUE='\033[94m' + print('--------------------------------------------------------------\n') + print("Total systems: "+str(passtests+failtests)+"\n") + print(CGREEN+"Tests passed: "+str(passtests)+CWHITE+"\n") + print(CRED+"Tests failed: "+str(failtests)+CWHITE+"\n") + print("Detailed report available in Report.txt file \n") + + count_fail=0 + print('--------------------------------------------------------------\n') + if failtests > 0: + print(CRED+'\033[1m'+'Failed test summary: '+CWHITE+ '\033[0m'+'\n') + for pp in range(len(test_status)): + if test_status[pp]!="passed": + print(CRED+str(count_fail+1)+". "+sys_which_ran[pp]+": "+Error_message_global[count_fail]+CWHITE+"\n") + count_fail=count_fail+1 + print('--------------------------------------------------------------\n') + + print('--------------------------------------------------------------\n') + count_warn=0; + print(CBLUE+'\033[1m'+'Warning summary: '+CWHITE+'\033[0m'+'\n') + for pp in range(len(Warning_message_global)): + if Warning_message_global[pp]!="": + print(CBLUE+str(count_warn+1)+". "+sys_which_ran[pp]+": "+Warning_message_global[pp]+CWHITE+"\n") + count_warn=count_warn+1 + print('--------------------------------------------------------------\n') + os.chdir(home_directory) + if os.path.exists("launch_1.pbs"): + os.system("rm *.pbs") + os.system("rm *.sparc") + + if isAuto == True: + if failtests > 0: + raise Exception(str(failtests) + " out of "+str(passtests+failtests) +" failed")