From 6424535a1d42a3f1fd79f1d6c21e31a73a59a9ea Mon Sep 17 00:00:00 2001 From: Sayan Date: Thu, 17 Jul 2025 14:34:20 -0400 Subject: [PATCH] Add target pressure for cell relaxation --- ChangeLog | 8 + doc/.LaTeX/Introduction.tex | 4 +- doc/.LaTeX/Optimization.tex | 32 ++ doc/Manual.pdf | Bin 898901 -> 902963 bytes src/include/isddft.h | 2 + src/initialization.c | 16 +- src/readfiles.c | 3 + src/relax.c | 7 +- .../high_accuracy/Al_pr_relax_comp.inpt | 30 ++ .../high_accuracy/Al_pr_relax_comp.ion | 22 + .../high_accuracy/Al_pr_relax_comp.refgeopt | 77 ++++ .../high_accuracy/Al_pr_relax_comp.refout | 355 ++++++++++++++++ .../standard/Al_pr_relax_comp.inpt | 30 ++ .../standard/Al_pr_relax_comp.ion | 22 + .../standard/Al_pr_relax_comp.refgeopt | 66 +++ .../standard/Al_pr_relax_comp.refout | 322 +++++++++++++++ .../high_accuracy/Al_pr_relax_tens.inpt | 30 ++ .../high_accuracy/Al_pr_relax_tens.ion | 22 + .../high_accuracy/Al_pr_relax_tens.refgeopt | 88 ++++ .../high_accuracy/Al_pr_relax_tens.refout | 388 ++++++++++++++++++ .../standard/Al_pr_relax_tens.inpt | 30 ++ .../standard/Al_pr_relax_tens.ion | 22 + .../standard/Al_pr_relax_tens.refgeopt | 66 +++ .../standard/Al_pr_relax_tens.refout | 323 +++++++++++++++ tests/README.md | 2 +- tests/SPARC_testing_script.py | 10 + 26 files changed, 1968 insertions(+), 9 deletions(-) create mode 100644 tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.inpt create mode 100644 tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.ion create mode 100644 tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refgeopt create mode 100644 tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refout create mode 100644 tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.inpt create mode 100644 tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.ion create mode 100644 tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refgeopt create mode 100644 tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refout create mode 100644 tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.inpt create mode 100644 tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.ion create mode 100644 tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refgeopt create mode 100644 tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refout create mode 100644 tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.inpt create mode 100644 tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.ion create mode 100644 tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refgeopt create mode 100644 tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refout diff --git a/ChangeLog b/ChangeLog index 32c12127..73d36c17 100644 --- a/ChangeLog +++ b/ChangeLog @@ -2,6 +2,14 @@ -Date -Name -changes +-------------- +July 17, 2025 +Name: Sayan Bhowmik +Changes: src/include/isddft.h, src/initialization.c, src/readfiles.c, src/relax.c, + tests/Al_pr_relax_comp, tests/Al_pr_relax_tens, tests/SPARC_testing_script.py, + tests/README.md, doc/.LaTeX/Introduction.tex, doc/.LaTeX/Optimization.tex,doc/Manual.pdf +1. Added target pressure for cell relaxation. + -------------- June 17, 2025 Name: Tian Tian diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index 6668aa7c..aff18161 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -53,7 +53,7 @@ \item \textbf{Tian Tian}: Socket communication layer, code testing, Python API \item \textbf{Lucas R Timmerman\footnotemark[2]}: Socket communication layer, code testing, Python API \end{itemize} - \end{itemize} + \end{itemize} \footnotetext[1]{co-advised with Andrew J. Medford} \footnotetext[2]{co-advised with Phanish Suryanarayana} \end{frame} @@ -378,7 +378,7 @@ \hyperlink{RELAX_METHOD}{\texttt{RELAX\_METHOD}} $\vert$ \hyperlink{RELAX_NITER}{\texttt{RELAX\_NITER}} $\vert$ \hyperlink{TOL_RELAX}{\texttt{TOL\_RELAX}} $\vert$ - \hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$ + \hyperlink{TOL_RELAX_CELL}{\texttt{TOL\_RELAX\_CELL}} $\vert$ \hyperlink{RELAX_PRESSURE}{\texttt{RELAX\_PRESSURE}} $\vert$ \hyperlink{RELAX_MAXDILAT}{\texttt{RELAX\_MAXDILAT}} $\vert$ \hyperlink{NLCG_SIGMA}{\texttt{NLCG\_SIGMA}} $\vert$ \hyperlink{L_HISTORY}{\texttt{L\_HISTORY}} $\vert$ diff --git a/doc/.LaTeX/Optimization.tex b/doc/.LaTeX/Optimization.tex index b3bd4f8f..ce0b7b64 100644 --- a/doc/.LaTeX/Optimization.tex +++ b/doc/.LaTeX/Optimization.tex @@ -185,6 +185,38 @@ \end{frame} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{RELAX\_PRESSURE}} \label{RELAX_PRESSURE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{RELAX\_PRESSURE}: 4.53 +\end{block} +\end{columns} + +\begin{block}{Description} +Specifies the target outer pressure for cell volume relaxation - \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}: 2 or \hyperlink{RELAX_FLAG}{\texttt{RELAX\_FLAG}}: 3. +\end{block} + +%\begin{block}{Remark} +%\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{RELAX\_MAXDILAT}} 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zHhB>X4}py6amjMo0_Ob7et8;`%?paULRci4y z$|D2+)2q}F14Z6o@8(Le*C}idoIm>}ps&48E(B;6812}ic2!xn)6Ki3TSOl2c!9dS!m&c?Zbk^(<|b)z8yLbI5{ul1-*$JQYLphI>_y z+J==Iei%u3;ujLvpEnF`dM|irke2&k<638TGR_0B;z`7F5IGYvEmhN}w*_xRqil6Mx zofdX2?NrEb;)pbs{FWI~L_V^-z+Js!U%XB)iCas7oKEUO2Q z>r|TefvWEYwUZE$MxDfH_^mD826QDU;^{HKCz*Y|ftN#5jIZ>9@_nenA%pYYvBL*9 z)5eWZ#tT0594)`e)YZNBW?XxyVf_eW(N0do zdIDxYcj_qR&crV4 atomic unit of mass double fs2atu; // conversion factor for femto second -> atomic unit of time (Jiffy) + double relaxPrTarget; // Target pressure for cell relaxation in GPa // NPT 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; @@ -1349,6 +1350,7 @@ typedef struct _SPARC_INPUT_OBJ{ int L_history; int L_autoscale; int L_lineopt; + double relaxPrTarget; // Target pressure for cell relaxation in GPa /* Stress options*/ int Calc_stress; diff --git a/src/initialization.c b/src/initialization.c index cd785679..ee1fc0e5 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -55,8 +55,7 @@ #define min(x,y) ((x)<(y)?(x):(y)) #define max(x,y) ((x)>(y)?(x):(y)) -#define N_MEMBR 209 -// #define N_MEMBR 208 +#define N_MEMBR 210 /** @@ -856,6 +855,7 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { /* Default cell relaxation parameters*/ pSPARC_Input->max_dilatation = 1.06; // maximum lattice dilatation pSPARC_Input->TOL_RELAX_CELL = 1e-2; // in GPa (all periodic) + pSPARC_Input->relaxPrTarget = 0; // Default relaxation pressure in 0 GPa /* Default band structure calculation parameters */ pSPARC_Input->BandStructFlag = 0; @@ -1575,6 +1575,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->OFDFT_lambda = pSPARC_Input->OFDFT_lambda; pSPARC->twist = pSPARC_Input->twist; pSPARC->is_hubbard = pSPARC_Input->is_hubbard; // DFT+U + pSPARC->relaxPrTarget = pSPARC_Input->relaxPrTarget; // Target pressure for cell relaxation // char type values strncpy(pSPARC->MDMeth , pSPARC_Input->MDMeth,sizeof(pSPARC->MDMeth)); @@ -1704,7 +1705,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { if (pSPARC->BandStructFlag == 1) { pSPARC->MAXIT_SCF = 1; pSPARC->MINIT_SCF = 1; - if (pSPARC->is_hubbard) pSPARC->MAXIT_SCF = 50; + // if (pSPARC->is_hubbard) pSPARC->MAXIT_SCF = 50; // need to work on hubbard band pSPARC->PrintElecDensFlag = 0; pSPARC->PrintEigenFlag = 1; } @@ -3856,6 +3857,10 @@ void write_output_init(SPARC_OBJ *pSPARC) { } } + if (pSPARC->RelaxFlag > 1) { + fprintf(output_fp,"RELAX_PRESSURE: %.15g\n",pSPARC->relaxPrTarget); + } + fprintf(output_fp,"CALC_STRESS: %d\n",pSPARC->Calc_stress); if(pSPARC->Calc_stress == 0) fprintf(output_fp,"CALC_PRES: %d\n",pSPARC->Calc_pres); @@ -4355,6 +4360,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, + MPI_DOUBLE, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR}; int blens[N_MEMBR] = {3, 3, 7, /* int array */ @@ -4397,7 +4403,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, /* double */ + 1, 1, /* double */ 32, 32, 32, L_STRING, L_STRING, /* char */ L_STRING, L_STRING, L_STRING, L_STRING, L_STRING}; @@ -4611,6 +4617,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.xi_3_SOAP, addr + i++); MPI_Get_address(&sparc_input_tmp.F_tol_SOAP, addr + i++); MPI_Get_address(&sparc_input_tmp.F_rel_scale, addr + i++); + + MPI_Get_address(&sparc_input_tmp.relaxPrTarget, addr + i++); // char type diff --git a/src/readfiles.c b/src/readfiles.c index 442644f3..67bb969b 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -1014,6 +1014,9 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { fscanf(input_fp, "%*[^\n]\n"); } else if(strcmpi(str,"HUBBARD_FLAG:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->is_hubbard); + } else if (strcmpi(str,"RELAX_PRESSURE:") == 0) { + fscanf(input_fp,"%lf",&pSPARC_Input->relaxPrTarget); // input in GPa + fscanf(input_fp, "%*[^\n]\n"); } else { printf("\nCannot recognize input variable identifier: \"%s\"\n",str); exit(EXIT_FAILURE); diff --git a/src/relax.c b/src/relax.c index 33eb90b5..fb249e51 100644 --- a/src/relax.c +++ b/src/relax.c @@ -1071,8 +1071,11 @@ double volrelax_constraint(SPARC_OBJ *pSPARC, double vol) // free memory free(stress_lc); - // return max pressure stress - return max_P_stress; + // return max pressure stress - target relaxation pressure + #ifdef DEBUG + if (rank == 0) printf("\n\n CELL_RELAX residual = %6.6f\n\n",-max_P_stress - pSPARC->relaxPrTarget); + #endif + return (-max_P_stress - pSPARC->relaxPrTarget); } diff --git a/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.inpt b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.inpt new file mode 100644 index 00000000..c8fd9530 --- /dev/null +++ b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.inpt @@ -0,0 +1,30 @@ + +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +BC: P P P + + +EXCHANGE_CORRELATION: GGA_PBE + + +MESH_SPACING: 0.3 + +KPOINT_GRID: 4 4 4 + +RELAX_FLAG: 2 +RELAX_PRESSURE: 1.0517108455E+01 +PRECOND_KERKER_THRESH: 0.0 +MIXING_PARAMETER: 1.0 +TOL_SCF: 1e-5 + +TOL_RELAX_CELL: 1e-4 + +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_VELS: 0 +PRINT_FORCES: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 diff --git a/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.ion b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.ion new file mode 100644 index 00000000..17c06f44 --- /dev/null +++ b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.ion @@ -0,0 +1,22 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Al # atom type +ATOMIC_MASS: 26.981539 # atomic mass (amu) +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type + +COORD_FRAC: # fractional coordinates (in lattice vector basis) + 0 0 0 + 0.500000000000000 0 0.500000000000000 + 0 0.500000000000000 0.500000000000000 + 0.500000000000000 0.500000000000000 0 diff --git a/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refgeopt b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refgeopt new file mode 100644 index 00000000..91105e21 --- /dev/null +++ b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refgeopt @@ -0,0 +1,77 @@ +:RELAXSTEP: 1 +:CELL: 7.1968255914E+00 7.1968255914E+00 7.1968255914E+00 +:VOLUME: 3.7275453360E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -2.1455556480E+01 -2.5012302310E-05 -2.0250002617E-05 + -2.5012302310E-05 -2.1455590725E+01 7.7442436596E-06 + -2.0250002617E-05 7.7442436596E-06 -2.1455551991E+01 +:RELAXSTEP: 2 +:CELL: 8.0863532345E+00 8.0863532345E+00 8.0863532345E+00 +:VOLUME: 5.2875943009E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 9.1186946090E+00 -1.8705453624E-05 -1.4033139065E-05 + -1.8705453624E-05 9.1186987621E+00 -3.2639891749E-05 + -1.4033139065E-05 -3.2639891749E-05 9.1186981710E+00 +:RELAXSTEP: 3 +:CELL: 7.5394538008E+00 7.5394538008E+00 7.5394538008E+00 +:VOLUME: 4.2856791386E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -3.3977303781E+00 5.3945778297E-06 3.2084911502E-06 + 5.3945778297E-06 -3.3977299811E+00 7.2015337552E-06 + 3.2084911502E-06 7.2015337552E-06 -3.3977280236E+00 +:RELAXSTEP: 4 +:CELL: 7.4081432839E+00 7.4081432839E+00 7.4081432839E+00 +:VOLUME: 4.0656325138E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -9.1044396494E+00 8.1259479995E-06 4.4663897619E-06 + 8.1259479995E-06 -9.1044381201E+00 1.0004538242E-05 + 4.4663897619E-06 1.0004538242E-05 -9.1044348809E+00 +:RELAXSTEP: 5 +:CELL: 7.3787258213E+00 7.3787258213E+00 7.3787258213E+00 +:VOLUME: 4.0173911581E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -1.0581149639E+01 7.8938299860E-06 4.7159635730E-06 + 7.8938299860E-06 -1.0581146660E+01 1.0579580687E-05 + 4.7159635730E-06 1.0579580687E-05 -1.0581144395E+01 +:RELAXSTEP: 6 +:CELL: 7.3800063989E+00 7.3800063989E+00 7.3800063989E+00 +:VOLUME: 4.0194831753E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -1.0515280592E+01 -8.8112912882E-07 -4.7978309086E-07 + -8.8112912882E-07 -1.0515280628E+01 -1.0793483512E-06 + -4.7978309086E-07 -1.0793483512E-06 -1.0515281000E+01 +:RELAXSTEP: 7 +:CELL: 7.3799708702E+00 7.3799708702E+00 7.3799708702E+00 +:VOLUME: 4.0194251241E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -1.0517100151E+01 5.5404930056E-08 2.0096430902E-08 + 5.5404930056E-08 -1.0517100160E+01 6.3923716335E-08 + 2.0096430902E-08 6.3923716335E-08 -1.0517100130E+01 diff --git a/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refout b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refout new file mode 100644 index 00000000..cd354cc1 --- /dev/null +++ b/tests/Al_pr_relax_comp/high_accuracy/Al_pr_relax_comp.refout @@ -0,0 +1,355 @@ +*************************************************************************** +* SPARC (version June 17, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jul 10 22:12:54 2025 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 4 4 4 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 12 +CHEB_DEGREE: 26 +CHEFSI_BOUND_FLAG: 0 +RELAX_FLAG: 2 +RELAX_PRESSURE: 10.517108455 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.61E-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_VELS: 0 +PRINT_RESTART: 0 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX_CELL: 1.00E-04 +RELAX_MAXDILAT: 1.06E+00 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Al_pr_relax_comp +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +Volume: 4.4395661359E+02 (Bohr^3) +Density: 2.4310068303E-01 (amu/Bohr^3), 2.7241553955E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 8 +NP_BAND_PARAL: 3 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 24 +Mesh spacing : 0.293409 (Bohr) +Number of symmetry adapted k-points: 32 +Output printed to : Al_pr_relax_comp.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.981539 +Pseudocharge radii of atom type 1 : 7.04 7.04 7.04 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 273.18 MB +Estimated memory per processor : 11.38 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.19682559138104 7.19682559138104 7.19682559138104 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.276801 (Bohr) +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3156281602E+00 1.193E-01 1.692 +2 -2.3171346973E+00 2.853E-02 0.416 +3 -2.3172535399E+00 1.573E-03 0.416 +4 -2.3172705353E+00 4.109E-04 0.413 +5 -2.3172720183E+00 9.453E-05 0.411 +6 -2.3172721502E+00 1.369E-05 0.411 +7 -2.3172721489E+00 4.479E-06 0.411 +Total number of SCF: 7 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3172721489E+00 (Ha/atom) +Total free energy : -9.2690885956E+00 (Ha) +Band structure energy : 7.3110661336E-01 (Ha) +Exchange correlation energy : -4.5612505710E+00 (Ha) +Self and correction energy : -1.2498820466E+01 (Ha) +-Entropy*kb*T : -3.4255474616E-03 (Ha) +Fermi level : 2.4631572604E-01 (Ha) +RMS force : 6.0707325908E-07 (Ha/Bohr) +Maximum force : 1.0694142156E-06 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 2.1455566399E+01 (GPa) +Maximum stress : 2.1455590725E+01 (GPa) +Time for stress calculation : 0.077 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.08635323447573 8.08635323447573 8.08635323447573 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.311014 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3204201356E+00 1.472E-01 0.445 +2 -2.3194633277E+00 4.259E-02 0.397 +3 -2.3193057129E+00 2.750E-03 0.399 +4 -2.3193061426E+00 3.041E-04 0.393 +5 -2.3193061686E+00 5.142E-05 0.387 +6 -2.3193061535E+00 6.170E-06 0.393 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3193061535E+00 (Ha/atom) +Total free energy : -9.2772246141E+00 (Ha) +Band structure energy : -1.4353498781E-02 (Ha) +Exchange correlation energy : -4.1916035257E+00 (Ha) +Self and correction energy : -1.2499021789E+01 (Ha) +-Entropy*kb*T : -3.8949862043E-03 (Ha) +Fermi level : 1.4846894650E-01 (Ha) +RMS force : 2.3843024691E-07 (Ha/Bohr) +Maximum force : 3.0629050733E-07 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : -9.1186971807E+00 (GPa) +Maximum stress : 9.1186987621E+00 (GPa) +Time for stress calculation : 0.070 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.5394538008357 7.5394538008357 7.5394538008357 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.289979 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3236360503E+00 9.636E-02 0.462 +2 -2.3231625360E+00 2.444E-02 0.407 +3 -2.3231014629E+00 1.514E-03 0.409 +4 -2.3231013987E+00 9.332E-05 0.417 +5 -2.3231013801E+00 1.404E-05 0.417 +6 -2.3231013875E+00 1.155E-06 0.405 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3231013875E+00 (Ha/atom) +Total free energy : -9.2924055501E+00 (Ha) +Band structure energy : 4.1138287327E-01 (Ha) +Exchange correlation energy : -4.4035393496E+00 (Ha) +Self and correction energy : -1.2498964760E+01 (Ha) +-Entropy*kb*T : -3.4147481260E-03 (Ha) +Fermi level : 2.0486170422E-01 (Ha) +RMS force : 1.9878419032E-08 (Ha/Bohr) +Maximum force : 2.5610811143E-08 (Ha/Bohr) +Time for force calculation : 0.040 (sec) +Pressure : 3.3977294609E+00 (GPa) +Maximum stress : 3.3977303781E+00 (GPa) +Time for stress calculation : 0.071 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.4081432839356 7.4081432839356 7.4081432839356 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.284929 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3218288479E+00 2.039E-02 0.471 +2 -2.3218080360E+00 5.036E-03 0.410 +3 -2.3218054220E+00 3.221E-04 0.409 +4 -2.3218054495E+00 1.723E-05 0.409 +5 -2.3218054274E+00 2.533E-06 0.407 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3218054274E+00 (Ha/atom) +Total free energy : -9.2872217095E+00 (Ha) +Band structure energy : 5.2849160572E-01 (Ha) +Exchange correlation energy : -4.4616255954E+00 (Ha) +Self and correction energy : -1.2498919048E+01 (Ha) +-Entropy*kb*T : -3.3950019932E-03 (Ha) +Fermi level : 2.2012458729E-01 (Ha) +RMS force : 4.3922840848E-08 (Ha/Bohr) +Maximum force : 5.2246561035E-08 (Ha/Bohr) +Time for force calculation : 0.050 (sec) +Pressure : 9.1044375501E+00 (GPa) +Maximum stress : 9.1044396494E+00 (GPa) +Time for stress calculation : 0.089 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.37872582134229 7.37872582134229 7.37872582134229 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.283797 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3213471403E+00 4.436E-03 0.464 +2 -2.3213461583E+00 1.090E-03 0.410 +3 -2.3213460719E+00 7.016E-05 0.411 +4 -2.3213460337E+00 3.587E-06 0.410 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3213460337E+00 (Ha/atom) +Total free energy : -9.2853841349E+00 (Ha) +Band structure energy : 5.5569839807E-01 (Ha) +Exchange correlation energy : -4.4750401929E+00 (Ha) +Self and correction energy : -1.2498904047E+01 (Ha) +-Entropy*kb*T : -3.3947993564E-03 (Ha) +Fermi level : 2.2365388353E-01 (Ha) +RMS force : 1.8603613859E-08 (Ha/Bohr) +Maximum force : 2.3718893259E-08 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.0581146898E+01 (GPa) +Maximum stress : 1.0581149639E+01 (GPa) +Time for stress calculation : 0.080 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.38000639885826 7.38000639885826 7.38000639885826 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.283846 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3213673215E+00 1.919E-04 0.462 +2 -2.3213673156E+00 4.715E-05 0.411 +3 -2.3213673181E+00 3.035E-06 0.410 +Total number of SCF: 3 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3213673181E+00 (Ha/atom) +Total free energy : -9.2854692725E+00 (Ha) +Band structure energy : 5.5450609372E-01 (Ha) +Exchange correlation energy : -4.4744523063E+00 (Ha) +Self and correction energy : -1.2498904722E+01 (Ha) +-Entropy*kb*T : -3.3947759824E-03 (Ha) +Fermi level : 2.2349936471E-01 (Ha) +RMS force : 4.5712900557E-09 (Ha/Bohr) +Maximum force : 6.8484000496E-09 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.0515280740E+01 (GPa) +Maximum stress : 1.0515281000E+01 (GPa) +Time for stress calculation : 0.080 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.37997087020414 7.37997087020414 7.37997087020414 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.283845 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3213667194E+00 5.422E-06 0.462 +2 -2.3213667379E+00 1.347E-06 0.408 +Total number of SCF: 2 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3213667379E+00 (Ha/atom) +Total free energy : -9.2854669514E+00 (Ha) +Band structure energy : 5.5453969424E-01 (Ha) +Exchange correlation energy : -4.4744702631E+00 (Ha) +Self and correction energy : -1.2498904703E+01 (Ha) +-Entropy*kb*T : -3.3947787508E-03 (Ha) +Fermi level : 2.2350370336E-01 (Ha) +RMS force : 2.4565128801E-09 (Ha/Bohr) +Maximum force : 2.8916752414E-09 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.0517100147E+01 (GPa) +Maximum stress : 1.0517100160E+01 (GPa) +Time for stress calculation : 0.080 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 16.146 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/Al_pr_relax_comp/standard/Al_pr_relax_comp.inpt b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.inpt new file mode 100644 index 00000000..42d40d0e --- /dev/null +++ b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.inpt @@ -0,0 +1,30 @@ + +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +BC: P P P + + +EXCHANGE_CORRELATION: GGA_PBE + + +MESH_SPACING: 0.35 + +KPOINT_GRID: 4 4 4 + +RELAX_FLAG: 2 +RELAX_PRESSURE: 1.0517108455E+01 +PRECOND_KERKER_THRESH: 0.0 +MIXING_PARAMETER: 1.0 +TOL_SCF: 1e-5 + +#TOL_RELAX_CELL: 1e-4 + +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_VELS: 0 +PRINT_FORCES: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 diff --git a/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.ion b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.ion new file mode 100644 index 00000000..17c06f44 --- /dev/null +++ b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.ion @@ -0,0 +1,22 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Al # atom type +ATOMIC_MASS: 26.981539 # atomic mass (amu) +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type + +COORD_FRAC: # fractional coordinates (in lattice vector basis) + 0 0 0 + 0.500000000000000 0 0.500000000000000 + 0 0.500000000000000 0.500000000000000 + 0.500000000000000 0.500000000000000 0 diff --git a/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refgeopt b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refgeopt new file mode 100644 index 00000000..0a57289d --- /dev/null +++ b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refgeopt @@ -0,0 +1,66 @@ +:RELAXSTEP: 1 +:CELL: 7.1968255914E+00 7.1968255914E+00 7.1968255914E+00 +:VOLUME: 3.7275453360E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -2.1404278170E+01 -8.8393255844E-04 -6.1264530653E-04 + -8.8393255844E-04 -2.1404114002E+01 -5.3104518784E-04 + -6.1264530653E-04 -5.3104518784E-04 -2.1403838776E+01 +:RELAXSTEP: 2 +:CELL: 8.0863532345E+00 8.0863532345E+00 8.0863532345E+00 +:VOLUME: 5.2875943009E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 9.1873905204E+00 -9.2081188795E-06 -3.1799876665E-05 + -9.2081188795E-06 9.1873922839E+00 8.7467997522E-06 + -3.1799876665E-05 8.7467997522E-06 9.1873975828E+00 +:RELAXSTEP: 3 +:CELL: 7.5377295466E+00 7.5377295466E+00 7.5377295466E+00 +:VOLUME: 4.2827394387E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -3.5297984379E+00 1.6802108634E-06 4.3259373549E-06 + 1.6802108634E-06 -3.5298015428E+00 -2.9451624440E-07 + 4.3259373549E-06 -2.9451624440E-07 -3.5297989804E+00 +:RELAXSTEP: 4 +:CELL: 7.4081880275E+00 7.4081880275E+00 7.4081880275E+00 +:VOLUME: 4.0657061808E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -9.1628255044E+00 2.9341018708E-06 6.3795307236E-06 + 2.9341018708E-06 -9.1628310609E+00 -4.8521060583E-07 + 6.3795307236E-06 -4.8521060583E-07 -9.1628265562E+00 +:RELAXSTEP: 5 +:CELL: 7.3798943898E+00 7.3798943898E+00 7.3798943898E+00 +:VOLUME: 4.0193001627E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -1.0563619469E+01 3.0762450612E-06 7.0870034208E-06 + 3.0762450612E-06 -1.0563623555E+01 -1.2083153862E-06 + 7.0870034208E-06 -1.2083153862E-06 -1.0563620332E+01 +:RELAXSTEP: 6 +:CELL: 7.3808373523E+00 7.3808373523E+00 7.3808373523E+00 +:VOLUME: 4.0208410519E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -1.0515789146E+01 -2.1327371070E-07 -4.5221759951E-07 + -2.1327371070E-07 -1.0515788676E+01 6.1104156385E-08 + -4.5221759951E-07 6.1104156385E-08 -1.0515789030E+01 diff --git a/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refout b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refout new file mode 100644 index 00000000..15c6db59 --- /dev/null +++ b/tests/Al_pr_relax_comp/standard/Al_pr_relax_comp.refout @@ -0,0 +1,322 @@ +*************************************************************************** +* SPARC (version June 17, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jul 10 22:10:54 2025 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +FD_GRID: 22 22 22 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 4 4 4 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 12 +CHEB_DEGREE: 22 +CHEFSI_BOUND_FLAG: 0 +RELAX_FLAG: 2 +RELAX_PRESSURE: 10.517108455 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.20E-04 +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_VELS: 0 +PRINT_RESTART: 0 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX_CELL: 1.00E-02 +RELAX_MAXDILAT: 1.06E+00 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Al_pr_relax_comp +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +Volume: 4.4395661359E+02 (Bohr^3) +Density: 2.4310068303E-01 (amu/Bohr^3), 2.7241553955E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 8 +NP_BAND_PARAL: 3 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 3 3 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 24 +Mesh spacing : 0.346756 (Bohr) +Number of symmetry adapted k-points: 32 +Output printed to : Al_pr_relax_comp.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.981539 +Pseudocharge radii of atom type 1 : 7.63 7.63 7.63 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 165.50 MB +Estimated memory per processor : 6.90 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.19682559138104 7.19682559138104 7.19682559138104 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.327128 (Bohr) +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3162093052E+00 1.188E-01 0.874 +2 -2.3172916966E+00 2.861E-02 0.215 +3 -2.3173804110E+00 1.531E-03 0.219 +4 -2.3173960649E+00 4.284E-04 0.219 +5 -2.3173975920E+00 1.117E-04 0.218 +6 -2.3173977370E+00 9.560E-06 0.217 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3173977370E+00 (Ha/atom) +Total free energy : -9.2695909478E+00 (Ha) +Band structure energy : 7.3060595301E-01 (Ha) +Exchange correlation energy : -4.5612429354E+00 (Ha) +Self and correction energy : -1.2498793452E+01 (Ha) +-Entropy*kb*T : -3.4237368023E-03 (Ha) +Fermi level : 2.4627634188E-01 (Ha) +RMS force : 5.7007892643E-06 (Ha/Bohr) +Maximum force : 6.3855475177E-06 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : 2.1404076983E+01 (GPa) +Maximum stress : 2.1404278170E+01 (GPa) +Time for stress calculation : 0.081 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.08635323447573 8.08635323447573 8.08635323447573 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.367562 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3206594442E+00 1.470E-01 0.240 +2 -2.3197185576E+00 4.260E-02 0.207 +3 -2.3195622418E+00 2.734E-03 0.205 +4 -2.3195627355E+00 3.102E-04 0.205 +5 -2.3195627526E+00 5.285E-05 0.205 +6 -2.3195627388E+00 6.375E-06 0.204 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3195627388E+00 (Ha/atom) +Total free energy : -9.2782509552E+00 (Ha) +Band structure energy : -1.5495695711E-02 (Ha) +Exchange correlation energy : -4.1914467576E+00 (Ha) +Self and correction energy : -1.2499019419E+01 (Ha) +-Entropy*kb*T : -3.8938810503E-03 (Ha) +Fermi level : 1.4837696098E-01 (Ha) +RMS force : 3.4663645729E-07 (Ha/Bohr) +Maximum force : 4.1961778459E-07 (Ha/Bohr) +Time for force calculation : 0.031 (sec) +Pressure : -9.1873934623E+00 (GPa) +Maximum stress : 9.1873975828E+00 (GPa) +Time for stress calculation : 0.059 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.5377295465841 7.5377295465841 7.5377295465841 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.342624 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3234284334E+00 9.633E-02 0.248 +2 -2.3229617923E+00 2.443E-02 0.212 +3 -2.3229008991E+00 1.517E-03 0.214 +4 -2.3229008214E+00 9.249E-05 0.212 +5 -2.3229008147E+00 1.391E-05 0.212 +6 -2.3229008318E+00 1.192E-06 0.214 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3229008318E+00 (Ha/atom) +Total free energy : -9.2916033274E+00 (Ha) +Band structure energy : 4.1367887116E-01 (Ha) +Exchange correlation energy : -4.4043464540E+00 (Ha) +Self and correction energy : -1.2498926947E+01 (Ha) +-Entropy*kb*T : -3.4162531501E-03 (Ha) +Fermi level : 2.0512444619E-01 (Ha) +RMS force : 2.3815297869E-08 (Ha/Bohr) +Maximum force : 2.8485774844E-08 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : 3.5297996537E+00 (GPa) +Maximum stress : 3.5298015428E+00 (GPa) +Time for stress calculation : 0.059 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.40818802752491 7.40818802752491 7.40818802752491 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.336736 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3216078912E+00 2.011E-02 0.264 +2 -2.3215878939E+00 4.970E-03 0.217 +3 -2.3215853979E+00 3.181E-04 0.216 +4 -2.3215853790E+00 1.667E-05 0.214 +5 -2.3215853554E+00 2.457E-06 0.213 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3215853554E+00 (Ha/atom) +Total free energy : -9.2863414215E+00 (Ha) +Band structure energy : 5.2939066229E-01 (Ha) +Exchange correlation energy : -4.4616922797E+00 (Ha) +Self and correction energy : -1.2498895982E+01 (Ha) +-Entropy*kb*T : -3.3959731996E-03 (Ha) +Fermi level : 2.2018147834E-01 (Ha) +RMS force : 1.9850009472E-08 (Ha/Bohr) +Maximum force : 2.4889184034E-08 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 9.1628277072E+00 (GPa) +Maximum stress : 9.1628310609E+00 (GPa) +Time for stress calculation : 0.079 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.37989438984715 7.37989438984715 7.37989438984715 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.33545 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3211931405E+00 4.286E-03 0.251 +2 -2.3211922253E+00 1.057E-03 0.216 +3 -2.3211921052E+00 6.674E-05 0.217 +4 -2.3211921178E+00 3.303E-06 0.215 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3211921178E+00 (Ha/atom) +Total free energy : -9.2847684714E+00 (Ha) +Band structure energy : 5.5535599285E-01 (Ha) +Exchange correlation energy : -4.4745780533E+00 (Ha) +Self and correction energy : -1.2498885245E+01 (Ha) +-Entropy*kb*T : -3.3952563442E-03 (Ha) +Fermi level : 2.2355832651E-01 (Ha) +RMS force : 3.1804038153E-08 (Ha/Bohr) +Maximum force : 4.4268618818E-08 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.0563621118E+01 (GPa) +Maximum stress : 1.0563623555E+01 (GPa) +Time for stress calculation : 0.079 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.38083735226626 7.38083735226626 7.38083735226626 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.335493 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3212058906E+00 1.420E-04 0.252 +2 -2.3212058451E+00 3.504E-05 0.215 +3 -2.3212058579E+00 2.202E-06 0.216 +Total number of SCF: 3 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3212058579E+00 (Ha/atom) +Total free energy : -9.2848234314E+00 (Ha) +Band structure energy : 5.5448608340E-01 (Ha) +Exchange correlation energy : -4.4741459002E+00 (Ha) +Self and correction energy : -1.2498885682E+01 (Ha) +-Entropy*kb*T : -3.3952582216E-03 (Ha) +Fermi level : 2.2344522147E-01 (Ha) +RMS force : 5.3980198423E-09 (Ha/Bohr) +Maximum force : 6.4231008546E-09 (Ha/Bohr) +Time for force calculation : 0.044 (sec) +Pressure : 1.0515788951E+01 (GPa) +Maximum stress : 1.0515789146E+01 (GPa) +Time for stress calculation : 0.080 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 8.260 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/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.inpt b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.inpt new file mode 100644 index 00000000..2edda4d0 --- /dev/null +++ b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.inpt @@ -0,0 +1,30 @@ + +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +BC: P P P + + +EXCHANGE_CORRELATION: GGA_PBE + + +MESH_SPACING: 0.30 + +KPOINT_GRID: 4 4 4 + +RELAX_FLAG: 2 +RELAX_PRESSURE: -5.9490177591 +PRECOND_KERKER_THRESH: 0.0 +MIXING_PARAMETER: 1.0 +TOL_SCF: 1e-5 + +TOL_RELAX_CELL: 1e-4 + +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_VELS: 0 +PRINT_FORCES: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 diff --git a/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.ion b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.ion new file mode 100644 index 00000000..17c06f44 --- /dev/null +++ b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.ion @@ -0,0 +1,22 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Al # atom type +ATOMIC_MASS: 26.981539 # atomic mass (amu) +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type + +COORD_FRAC: # fractional coordinates (in lattice vector basis) + 0 0 0 + 0.500000000000000 0 0.500000000000000 + 0 0.500000000000000 0.500000000000000 + 0.500000000000000 0.500000000000000 0 diff --git a/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refgeopt b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refgeopt new file mode 100644 index 00000000..2db91011 --- /dev/null +++ b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refgeopt @@ -0,0 +1,88 @@ +:RELAXSTEP: 1 +:CELL: 7.1968255914E+00 7.1968255914E+00 7.1968255914E+00 +:VOLUME: 3.7275453360E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -2.1455556480E+01 -2.5012302310E-05 -2.0250002617E-05 + -2.5012302310E-05 -2.1455590725E+01 7.7442436596E-06 + -2.0250002617E-05 7.7442436596E-06 -2.1455551991E+01 +:RELAXSTEP: 2 +:CELL: 8.0863532345E+00 8.0863532345E+00 8.0863532345E+00 +:VOLUME: 5.2875943009E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 9.1186946090E+00 -1.8705453624E-05 -1.4033139065E-05 + -1.8705453624E-05 9.1186987621E+00 -3.2639891749E-05 + -1.4033139065E-05 -3.2639891749E-05 9.1186981710E+00 +:RELAXSTEP: 3 +:CELL: 8.0030518056E+00 8.0030518056E+00 8.0030518056E+00 +:VOLUME: 5.1258617023E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 8.0777993753E+00 1.7974744104E-06 1.5350282141E-06 + 1.7974744104E-06 8.0777988610E+00 3.5249943104E-06 + 1.5350282141E-06 3.5249943104E-06 8.0777992214E+00 +:RELAXSTEP: 4 +:CELL: 7.8400188473E+00 7.8400188473E+00 7.8400188473E+00 +:VOLUME: 4.8189377938E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.3012273638E+00 4.2439838710E-06 2.9442287449E-06 + 4.2439838710E-06 5.3012267351E+00 6.7291763959E-06 + 2.9442287449E-06 6.7291763959E-06 5.3012282780E+00 +:RELAXSTEP: 5 +:CELL: 7.8786610603E+00 7.8786610603E+00 7.8786610603E+00 +:VOLUME: 4.8905449240E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 6.0612543357E+00 -6.6485702346E-06 -5.0968415063E-06 + -6.6485702346E-06 6.0612536263E+00 -1.1908862599E-05 + -5.0968415063E-06 -1.1908862599E-05 6.0612533213E+00 +:RELAXSTEP: 6 +:CELL: 7.8729784611E+00 7.8729784611E+00 7.8729784611E+00 +:VOLUME: 4.8799704242E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.9539938040E+00 9.8942736297E-07 7.7919076672E-07 + 9.8942736297E-07 5.9539939259E+00 1.8088988549E-06 + 7.7919076672E-07 1.8088988549E-06 5.9539939495E+00 +:RELAXSTEP: 7 +:CELL: 7.8727166390E+00 7.8727166390E+00 7.8727166390E+00 +:VOLUME: 4.8794835786E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.9487720416E+00 1.6898451458E-07 1.2443583085E-07 + 1.6898451458E-07 5.9487720510E+00 2.9580822679E-07 + 1.2443583085E-07 2.9580822679E-07 5.9487720635E+00 +:RELAXSTEP: 8 +:CELL: 7.8727289591E+00 7.8727289591E+00 7.8727289591E+00 +:VOLUME: 4.8795064865E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.9489970636E+00 -1.5059162051E-08 -7.8085580115E-09 + -1.5059162051E-08 5.9489970713E+00 -2.2795480354E-08 + -7.8085580115E-09 -2.2795480354E-08 5.9489970625E+00 diff --git a/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refout b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refout new file mode 100644 index 00000000..95934ecb --- /dev/null +++ b/tests/Al_pr_relax_tens/high_accuracy/Al_pr_relax_tens.refout @@ -0,0 +1,388 @@ +*************************************************************************** +* SPARC (version June 17, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jul 10 22:07:28 2025 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +FD_GRID: 26 26 26 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 4 4 4 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 12 +CHEB_DEGREE: 26 +CHEFSI_BOUND_FLAG: 0 +RELAX_FLAG: 2 +RELAX_PRESSURE: -5.9490177591 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 8.61E-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_VELS: 0 +PRINT_RESTART: 0 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX_CELL: 1.00E-04 +RELAX_MAXDILAT: 1.06E+00 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Al_pr_relax_tens +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +Volume: 4.4395661359E+02 (Bohr^3) +Density: 2.4310068303E-01 (amu/Bohr^3), 2.7241553955E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 8 +NP_BAND_PARAL: 3 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 24 +Mesh spacing : 0.293409 (Bohr) +Number of symmetry adapted k-points: 32 +Output printed to : Al_pr_relax_tens.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.981539 +Pseudocharge radii of atom type 1 : 7.04 7.04 7.04 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 273.18 MB +Estimated memory per processor : 11.38 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.19682559138104 7.19682559138104 7.19682559138104 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.276801 (Bohr) +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3156281602E+00 1.193E-01 1.702 +2 -2.3171346973E+00 2.853E-02 0.418 +3 -2.3172535399E+00 1.573E-03 0.417 +4 -2.3172705353E+00 4.109E-04 0.419 +5 -2.3172720183E+00 9.453E-05 0.417 +6 -2.3172721502E+00 1.369E-05 0.417 +7 -2.3172721489E+00 4.479E-06 0.420 +Total number of SCF: 7 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3172721489E+00 (Ha/atom) +Total free energy : -9.2690885956E+00 (Ha) +Band structure energy : 7.3110661336E-01 (Ha) +Exchange correlation energy : -4.5612505710E+00 (Ha) +Self and correction energy : -1.2498820466E+01 (Ha) +-Entropy*kb*T : -3.4255474616E-03 (Ha) +Fermi level : 2.4631572604E-01 (Ha) +RMS force : 6.0707325908E-07 (Ha/Bohr) +Maximum force : 1.0694142156E-06 (Ha/Bohr) +Time for force calculation : 0.041 (sec) +Pressure : 2.1455566399E+01 (GPa) +Maximum stress : 2.1455590725E+01 (GPa) +Time for stress calculation : 0.077 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.08635323447573 8.08635323447573 8.08635323447573 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.311014 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3204201356E+00 1.472E-01 0.439 +2 -2.3194633277E+00 4.259E-02 0.389 +3 -2.3193057129E+00 2.750E-03 0.387 +4 -2.3193061426E+00 3.041E-04 0.391 +5 -2.3193061686E+00 5.142E-05 0.386 +6 -2.3193061535E+00 6.170E-06 0.393 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3193061535E+00 (Ha/atom) +Total free energy : -9.2772246141E+00 (Ha) +Band structure energy : -1.4353498781E-02 (Ha) +Exchange correlation energy : -4.1916035257E+00 (Ha) +Self and correction energy : -1.2499021789E+01 (Ha) +-Entropy*kb*T : -3.8949862043E-03 (Ha) +Fermi level : 1.4846894650E-01 (Ha) +RMS force : 2.3843024691E-07 (Ha/Bohr) +Maximum force : 3.0629050733E-07 (Ha/Bohr) +Time for force calculation : 0.038 (sec) +Pressure : -9.1186971807E+00 (GPa) +Maximum stress : 9.1186987621E+00 (GPa) +Time for stress calculation : 0.070 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.00305180558811 8.00305180558811 8.00305180558811 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.30781 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3205166703E+00 1.619E-02 0.441 +2 -2.3205035126E+00 4.357E-03 0.389 +3 -2.3205017165E+00 2.924E-04 0.391 +4 -2.3205017220E+00 2.589E-05 0.389 +5 -2.3205017725E+00 3.935E-06 0.385 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3205017725E+00 (Ha/atom) +Total free energy : -9.2820070900E+00 (Ha) +Band structure energy : 4.5256897132E-02 (Ha) +Exchange correlation energy : -4.2208973650E+00 (Ha) +Self and correction energy : -1.2499026959E+01 (Ha) +-Entropy*kb*T : -3.7817319275E-03 (Ha) +Fermi level : 1.5644646744E-01 (Ha) +RMS force : 2.6451918260E-08 (Ha/Bohr) +Maximum force : 3.0205410155E-08 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : -8.0777991526E+00 (GPa) +Maximum stress : 8.0777993753E+00 (GPa) +Time for stress calculation : 0.066 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.84001884726028 7.84001884726028 7.84001884726028 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.301539 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3224911944E+00 3.022E-02 0.452 +2 -2.3224443870E+00 7.959E-03 0.402 +3 -2.3224382264E+00 5.204E-04 0.398 +4 -2.3224382272E+00 4.087E-05 0.396 +5 -2.3224382681E+00 6.464E-06 0.397 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3224382681E+00 (Ha/atom) +Total free energy : -9.2897530726E+00 (Ha) +Band structure energy : 1.6645108051E-01 (Ha) +Exchange correlation energy : -4.2812371902E+00 (Ha) +Self and correction energy : -1.2499020492E+01 (Ha) +-Entropy*kb*T : -3.5937728087E-03 (Ha) +Fermi level : 1.7259710619E-01 (Ha) +RMS force : 2.3570243253E-08 (Ha/Bohr) +Maximum force : 3.1711665047E-08 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -5.3012274590E+00 (GPa) +Maximum stress : 5.3012282780E+00 (GPa) +Time for stress calculation : 0.070 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.87866106027822 7.87866106027822 7.87866106027822 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.303025 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3220479062E+00 6.996E-03 0.449 +2 -2.3220453657E+00 1.860E-03 0.398 +3 -2.3220450320E+00 1.220E-04 0.396 +4 -2.3220450322E+00 9.657E-06 0.395 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3220450322E+00 (Ha/atom) +Total free energy : -9.2881801287E+00 (Ha) +Band structure energy : 1.3711439961E-01 (Ha) +Exchange correlation energy : -4.2665647595E+00 (Ha) +Self and correction energy : -1.2499023593E+01 (Ha) +-Entropy*kb*T : -3.6327281815E-03 (Ha) +Fermi level : 1.6869539968E-01 (Ha) +RMS force : 1.9648759483E-08 (Ha/Bohr) +Maximum force : 2.6611343598E-08 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -6.0612537611E+00 (GPa) +Maximum stress : 6.0612543357E+00 (GPa) +Time for stress calculation : 0.069 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.87297846110344 7.87297846110344 7.87297846110344 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.302807 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3221060660E+00 1.035E-03 0.449 +2 -2.3221061120E+00 2.746E-04 0.398 +3 -2.3221060902E+00 1.799E-05 0.394 +4 -2.3221060327E+00 1.435E-06 0.397 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3221060327E+00 (Ha/atom) +Total free energy : -9.2884241308E+00 (Ha) +Band structure energy : 1.4140292731E-01 (Ha) +Exchange correlation energy : -4.2687076074E+00 (Ha) +Self and correction energy : -1.2499023075E+01 (Ha) +-Entropy*kb*T : -3.6267592874E-03 (Ha) +Fermi level : 1.6926606451E-01 (Ha) +RMS force : 5.0731958636E-09 (Ha/Bohr) +Maximum force : 8.8246504684E-09 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -5.9539938931E+00 (GPa) +Maximum stress : 5.9539939495E+00 (GPa) +Time for stress calculation : 0.069 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.87271663898368 7.87271663898368 7.87271663898368 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.302797 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3221088229E+00 4.777E-05 0.448 +2 -2.3221088309E+00 1.269E-05 0.394 +3 -2.3221088248E+00 8.320E-07 0.396 +Total number of SCF: 3 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3221088248E+00 (Ha/atom) +Total free energy : -9.2884352991E+00 (Ha) +Band structure energy : 1.4160074331E-01 (Ha) +Exchange correlation energy : -4.2688067907E+00 (Ha) +Self and correction energy : -1.2499023051E+01 (Ha) +-Entropy*kb*T : -3.6264857006E-03 (Ha) +Fermi level : 1.6929238583E-01 (Ha) +RMS force : 1.2019938850E-09 (Ha/Bohr) +Maximum force : 1.6259103690E-09 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -5.9487720520E+00 (GPa) +Maximum stress : 5.9487720635E+00 (GPa) +Time for stress calculation : 0.069 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.87272895907907 7.87272895907907 7.87272895907907 +CHEB_DEGREE: 26 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.302797 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3221087102E+00 2.255E-06 0.446 +2 -2.3221086712E+00 6.182E-07 0.395 +Total number of SCF: 2 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3221086712E+00 (Ha/atom) +Total free energy : -9.2884346849E+00 (Ha) +Band structure energy : 1.4159116411E-01 (Ha) +Exchange correlation energy : -4.2688015534E+00 (Ha) +Self and correction energy : -1.2499023052E+01 (Ha) +-Entropy*kb*T : -3.6264984839E-03 (Ha) +Fermi level : 1.6929112241E-01 (Ha) +RMS force : 8.0232069207E-10 (Ha/Bohr) +Maximum force : 9.8006209753E-10 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -5.9489970658E+00 (GPa) +Maximum stress : 5.9489970713E+00 (GPa) +Time for stress calculation : 0.069 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 17.346 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/Al_pr_relax_tens/standard/Al_pr_relax_tens.inpt b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.inpt new file mode 100644 index 00000000..43006bcc --- /dev/null +++ b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.inpt @@ -0,0 +1,30 @@ + +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +BC: P P P + + +EXCHANGE_CORRELATION: GGA_PBE + + +MESH_SPACING: 0.35 + +KPOINT_GRID: 4 4 4 + +RELAX_FLAG: 2 +RELAX_PRESSURE: -5.9490177591 +PRECOND_KERKER_THRESH: 0.0 +MIXING_PARAMETER: 1.0 +TOL_SCF: 1e-5 + +#TOL_RELAX_CELL: 1e-4 + +CALC_STRESS: 1 +PRINT_ATOMS: 1 +PRINT_VELS: 0 +PRINT_FORCES: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 diff --git a/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.ion b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.ion new file mode 100644 index 00000000..17c06f44 --- /dev/null +++ b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.ion @@ -0,0 +1,22 @@ +#========================= +# format of ion file +#========================= +# ATOM_TYPE: +# N_TYPE_ATOM: +# COORD: +# +# ... +# RELAX: +# +# ... + +ATOM_TYPE: Al # atom type +ATOMIC_MASS: 26.981539 # atomic mass (amu) +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 # pseudopotential file +N_TYPE_ATOM: 4 # number of atoms of this type + +COORD_FRAC: # fractional coordinates (in lattice vector basis) + 0 0 0 + 0.500000000000000 0 0.500000000000000 + 0 0.500000000000000 0.500000000000000 + 0.500000000000000 0.500000000000000 0 diff --git a/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refgeopt b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refgeopt new file mode 100644 index 00000000..75bbd2a8 --- /dev/null +++ b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refgeopt @@ -0,0 +1,66 @@ +:RELAXSTEP: 1 +:CELL: 7.1968255914E+00 7.1968255914E+00 7.1968255914E+00 +:VOLUME: 3.7275453360E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + -2.1404278170E+01 -8.8393255844E-04 -6.1264530653E-04 + -8.8393255844E-04 -2.1404114002E+01 -5.3104518784E-04 + -6.1264530653E-04 -5.3104518784E-04 -2.1403838776E+01 +:RELAXSTEP: 2 +:CELL: 8.0863532345E+00 8.0863532345E+00 8.0863532345E+00 +:VOLUME: 5.2875943009E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 9.1873905204E+00 -9.2081188795E-06 -3.1799876665E-05 + -9.2081188795E-06 9.1873922839E+00 8.7467997522E-06 + -3.1799876665E-05 8.7467997522E-06 9.1873975828E+00 +:RELAXSTEP: 3 +:CELL: 8.0012755376E+00 8.0012755376E+00 8.0012755376E+00 +:VOLUME: 5.1224494226E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 8.1420973546E+00 1.1901028407E-06 3.9068717053E-06 + 1.1901028407E-06 8.1420967634E+00 -9.2434294746E-07 + 3.9068717053E-06 -9.2434294746E-07 8.1420971327E+00 +:RELAXSTEP: 4 +:CELL: 7.8306517528E+00 7.8306517528E+00 7.8306517528E+00 +:VOLUME: 4.8016857173E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.1967519631E+00 2.2248338868E-06 6.8079407593E-06 + 2.2248338868E-06 5.1967494764E+00 -1.2227699102E-06 + 6.8079407593E-06 -1.2227699102E-06 5.1967515488E+00 +:RELAXSTEP: 5 +:CELL: 7.8749360704E+00 7.8749360704E+00 7.8749360704E+00 +:VOLUME: 4.8836115308E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 6.0881860135E+00 -7.4102875621E-07 -2.2955414316E-06 + -7.4102875621E-07 6.0881867411E+00 4.5885457689E-07 + -2.2955414316E-06 4.5885457689E-07 6.0881861524E+00 +:RELAXSTEP: 6 +:CELL: 7.8680553137E+00 7.8680553137E+00 7.8680553137E+00 +:VOLUME: 4.8708214875E+02 +:LATVEC: + 7.6286351269E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 7.6286351269E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 7.6286351269E+00 +:STRESS: + 5.9559068055E+00 7.4443048371E-07 2.2205625746E-06 + 7.4443048371E-07 5.9559067761E+00 -5.3362031536E-07 + 2.2205625746E-06 -5.3362031536E-07 5.9559068394E+00 diff --git a/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refout b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refout new file mode 100644 index 00000000..036e78e7 --- /dev/null +++ b/tests/Al_pr_relax_tens/standard/Al_pr_relax_tens.refout @@ -0,0 +1,323 @@ +*************************************************************************** +* SPARC (version June 17, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Thu Jul 10 22:05:02 2025 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 1 1 1 +LATVEC: +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +FD_GRID: 22 22 22 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 4 4 4 +KPOINT_SHIFT: 0.5 0.5 0.5 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Gaussian +SMEARING: 0.007349864435 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 12 +CHEB_DEGREE: 22 +CHEFSI_BOUND_FLAG: 0 +RELAX_FLAG: 2 +RELAX_PRESSURE: -5.9490177591 +CALC_STRESS: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-05 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-07 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-08 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 1.20E-04 +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_VELS: 0 +PRINT_RESTART: 0 +PRINT_ENERGY_DENSITY: 0 +TOL_RELAX_CELL: 1.00E-02 +RELAX_MAXDILAT: 1.06E+00 +PRINT_RELAXOUT: 1 +OUTPUT_FILE: Al_pr_relax_tens +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +7.628635126863900 0.000000000000000 0.000000000000000 +0.000000000000000 7.628635126863900 0.000000000000000 +0.000000000000000 0.000000000000000 7.628635126863900 +Volume: 4.4395661359E+02 (Bohr^3) +Density: 2.4310068303E-01 (amu/Bohr^3), 2.7241553955E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 8 +NP_BAND_PARAL: 3 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 2 3 3 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 24 +Mesh spacing : 0.346756 (Bohr) +Number of symmetry adapted k-points: 32 +Output printed to : Al_pr_relax_tens.out +Total number of atom types : 1 +Total number of atoms : 4 +Total number of electrons : 12 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.981539 +Pseudocharge radii of atom type 1 : 7.63 7.63 7.63 (x, y, z dir) +Number of atoms of type 1 : 4 +Estimated total memory usage : 165.50 MB +Estimated memory per processor : 6.90 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.19682559138104 7.19682559138104 7.19682559138104 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.327128 (Bohr) +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3162093052E+00 1.188E-01 0.882 +2 -2.3172916966E+00 2.861E-02 0.218 +3 -2.3173804110E+00 1.531E-03 0.218 +4 -2.3173960649E+00 4.284E-04 0.219 +5 -2.3173975920E+00 1.117E-04 0.217 +6 -2.3173977370E+00 9.560E-06 0.216 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3173977370E+00 (Ha/atom) +Total free energy : -9.2695909478E+00 (Ha) +Band structure energy : 7.3060595301E-01 (Ha) +Exchange correlation energy : -4.5612429354E+00 (Ha) +Self and correction energy : -1.2498793452E+01 (Ha) +-Entropy*kb*T : -3.4237368023E-03 (Ha) +Fermi level : 2.4627634188E-01 (Ha) +RMS force : 5.7007892643E-06 (Ha/Bohr) +Maximum force : 6.3855475177E-06 (Ha/Bohr) +Time for force calculation : 0.043 (sec) +Pressure : 2.1404076983E+01 (GPa) +Maximum stress : 2.1404278170E+01 (GPa) +Time for stress calculation : 0.081 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.08635323447573 8.08635323447573 8.08635323447573 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.367562 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3206594442E+00 1.470E-01 0.239 +2 -2.3197185576E+00 4.260E-02 0.206 +3 -2.3195622418E+00 2.734E-03 0.205 +4 -2.3195627355E+00 3.102E-04 0.205 +5 -2.3195627526E+00 5.285E-05 0.204 +6 -2.3195627388E+00 6.375E-06 0.205 +Total number of SCF: 6 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3195627388E+00 (Ha/atom) +Total free energy : -9.2782509552E+00 (Ha) +Band structure energy : -1.5495695711E-02 (Ha) +Exchange correlation energy : -4.1914467576E+00 (Ha) +Self and correction energy : -1.2499019419E+01 (Ha) +-Entropy*kb*T : -3.8938810503E-03 (Ha) +Fermi level : 1.4837696098E-01 (Ha) +RMS force : 3.4663645729E-07 (Ha/Bohr) +Maximum force : 4.1961778459E-07 (Ha/Bohr) +Time for force calculation : 0.030 (sec) +Pressure : -9.1873934623E+00 (GPa) +Maximum stress : 9.1873975828E+00 (GPa) +Time for stress calculation : 0.059 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 8.00127553755718 8.00127553755718 8.00127553755718 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.363694 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3208710771E+00 1.657E-02 0.243 +2 -2.3208570516E+00 4.467E-03 0.208 +3 -2.3208551655E+00 2.960E-04 0.208 +4 -2.3208551424E+00 2.645E-05 0.208 +5 -2.3208551740E+00 4.019E-06 0.212 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3208551740E+00 (Ha/atom) +Total free energy : -9.2834206959E+00 (Ha) +Band structure energy : 4.5089804845E-02 (Ha) +Exchange correlation energy : -4.2213331343E+00 (Ha) +Self and correction energy : -1.2499010037E+01 (Ha) +-Entropy*kb*T : -3.7780436421E-03 (Ha) +Fermi level : 1.5650540568E-01 (Ha) +RMS force : 2.2898953934E-08 (Ha/Bohr) +Maximum force : 3.0828710198E-08 (Ha/Bohr) +Time for force calculation : 0.039 (sec) +Pressure : -8.1420970836E+00 (GPa) +Maximum stress : 8.1420973546E+00 (GPa) +Time for stress calculation : 0.049 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.83065175283033 7.83065175283033 7.83065175283033 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.355939 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3229355134E+00 3.152E-02 0.246 +2 -2.3228843550E+00 8.308E-03 0.211 +3 -2.3228776535E+00 5.397E-04 0.212 +4 -2.3228776304E+00 4.205E-05 0.213 +5 -2.3228776636E+00 6.637E-06 0.211 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3228776636E+00 (Ha/atom) +Total free energy : -9.2915106543E+00 (Ha) +Band structure energy : 1.7208808450E-01 (Ha) +Exchange correlation energy : -4.2846269015E+00 (Ha) +Self and correction energy : -1.2498987505E+01 (Ha) +-Entropy*kb*T : -3.5841211974E-03 (Ha) +Fermi level : 1.7344245949E-01 (Ha) +RMS force : 1.6134154730E-08 (Ha/Bohr) +Maximum force : 2.7968733337E-08 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : -5.1967509961E+00 (GPa) +Maximum stress : 5.1967519631E+00 (GPa) +Time for stress calculation : 0.060 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.87493607044588 7.87493607044588 7.87493607044588 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.357952 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3224610101E+00 7.972E-03 0.242 +2 -2.3224577779E+00 2.122E-03 0.209 +3 -2.3224573337E+00 1.394E-04 0.209 +4 -2.3224573419E+00 1.096E-05 0.207 +5 -2.3224572972E+00 1.693E-06 0.208 +Total number of SCF: 5 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3224572972E+00 (Ha/atom) +Total free energy : -9.2898291888E+00 (Ha) +Band structure energy : 1.3829513210E-01 (Ha) +Exchange correlation energy : -4.2677529805E+00 (Ha) +Self and correction energy : -1.2498996616E+01 (Ha) +-Entropy*kb*T : -3.6277096416E-03 (Ha) +Fermi level : 1.6895120064E-01 (Ha) +RMS force : 3.3191339000E-08 (Ha/Bohr) +Maximum force : 4.1180098225E-08 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : -6.0881863023E+00 (GPa) +Maximum stress : 6.0881867411E+00 (GPa) +Time for stress calculation : 0.059 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +CELL: 7.86805531366976 7.86805531366976 7.86805531366976 +CHEB_DEGREE: 22 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.357639 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.3225284824E+00 1.248E-03 0.256 +2 -2.3225285059E+00 3.316E-04 0.211 +3 -2.3225283916E+00 2.169E-05 0.211 +4 -2.3225284056E+00 1.719E-06 0.212 +Total number of SCF: 4 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.3225284056E+00 (Ha/atom) +Total free energy : -9.2901136224E+00 (Ha) +Band structure energy : 1.4350389186E-01 (Ha) +Exchange correlation energy : -4.2703541872E+00 (Ha) +Self and correction energy : -1.2498995105E+01 (Ha) +-Entropy*kb*T : -3.6206119320E-03 (Ha) +Fermi level : 1.6964441420E-01 (Ha) +RMS force : 9.0263581767E-09 (Ha/Bohr) +Maximum force : 1.2056605118E-08 (Ha/Bohr) +Time for force calculation : 0.032 (sec) +Pressure : -5.9559068070E+00 (GPa) +Maximum stress : 5.9559068394E+00 (GPa) +Time for stress calculation : 0.060 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 8.152 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/README.md b/tests/README.md index 21849b7a..6ed07262 100644 --- a/tests/README.md +++ b/tests/README.md @@ -73,7 +73,7 @@ A new test system can be added to the test suite. The input and reference output * Step 3: Generate the input files and the corresponding output files for the given system * Step 4: The output files should be named as: `.refout`,`refstatic`,`refaimd`,`refgeopt`,`refeigen` * Step 5: Place the input and reference output files inside the `standard` and `high_accuracy` folders - * Step 6: Update the `SPARC_testing_script.py` by adding the new system to the dictionary variable named `SYSTEMS` (initialized at line 40) in the end (at line 561) + * Step 6: Update the `SPARC_testing_script.py` by adding the new system to the dictionary variable named `SYSTEMS` (initialized at line 40) in the end (at line 573) ### (5) Running on the cluster: diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 388e0df9..1f347597 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -561,6 +561,16 @@ SYSTEMS["Tags"].append(['bulk', 'gga','orth','kpt','hubbard']) 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('Al_pr_relax_comp') +SYSTEMS["directory"].append("./") +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'relax_cell']) +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('Al_pr_relax_tens') +SYSTEMS["directory"].append("./") +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'relax_cell']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################## # < Uncomment 3 lines below and fill in the details for the new systems> # SYSTEMS["systemname"].append('??type the system name??') # SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)