From 18a82e0a1ceddd2f38ec1b6245ee11f35cbec745 Mon Sep 17 00:00:00 2001 From: Abhiraj Sharma Date: Thu, 5 Sep 2024 11:35:02 +0530 Subject: [PATCH] Cyclix wraparound bug fixes --- ChangeLog | 8 + .../cyclix_mlff_tools.c | 0 .../cyclix_mlff_tools.h | 0 src/cyclix/cyclix_tools.c | 2 + src/forces.c | 20 +- src/include/md.h | 12 +- src/initialization.c | 2 +- src/makefile | 4 +- src/md.c | 79 +- src/orbitalElecDensInit.c | 107 +- .../standard/AlSi_NPTNH_mlff.refaimd | 5128 ++++++++--------- .../standard/AlSi_NPTNH_mlff.refout | 323 +- 12 files changed, 2890 insertions(+), 2795 deletions(-) rename src/cyclix/{cylix_mlff => cyclix_mlff}/cyclix_mlff_tools.c (100%) rename src/cyclix/{cylix_mlff => cyclix_mlff}/cyclix_mlff_tools.h (100%) diff --git a/ChangeLog b/ChangeLog index a8c215fa..2b40cddb 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,14 @@ -Name -changes + +-------------- +September 05, 2024 +Name: Abhiraj Sharma +Changes: cyclix/cyclix_tools.c, md.c, orbitalElecDens.c, forces.c +1. Wraparound bug fixed for cyclix +2. Density extrapolation fixed for cyclix + -------------- August 16, 2024 Name: Abhiraj Sharma diff --git a/src/cyclix/cylix_mlff/cyclix_mlff_tools.c b/src/cyclix/cyclix_mlff/cyclix_mlff_tools.c similarity index 100% rename from src/cyclix/cylix_mlff/cyclix_mlff_tools.c rename to src/cyclix/cyclix_mlff/cyclix_mlff_tools.c diff --git a/src/cyclix/cylix_mlff/cyclix_mlff_tools.h b/src/cyclix/cyclix_mlff/cyclix_mlff_tools.h similarity index 100% rename from src/cyclix/cylix_mlff/cyclix_mlff_tools.h rename to src/cyclix/cyclix_mlff/cyclix_mlff_tools.h diff --git a/src/cyclix/cyclix_tools.c b/src/cyclix/cyclix_tools.c index b1128c49..da424d98 100644 --- a/src/cyclix/cyclix_tools.c +++ b/src/cyclix/cyclix_tools.c @@ -211,6 +211,8 @@ void Cart2nonCart_coord_cyclix(const SPARC_OBJ *pSPARC, double *x, double *y, do double x1, x2, x3; x1 = sqrt((*x) * (*x) + (*y) * (*y)); x2 = atan2(*y,*x) - pSPARC->twist * (*z); + if (*y < 0.0) + x2 += 2*M_PI; x3 = (*z); *x = x1; *y = x2; *z = x3; } diff --git a/src/forces.c b/src/forces.c index ce9cb40a..acdff90b 100644 --- a/src/forces.c +++ b/src/forces.c @@ -112,24 +112,6 @@ void Calculate_EGS_Forces(SPARC_OBJ *pSPARC) // Apply constraint on motion of atoms for Relaxation\MD if(pSPARC->RelaxFlag == 1 || pSPARC->MDFlag == 1) { - if (pSPARC->CyclixFlag) { - double fx, fy; - double ty, tz; - if (pSPARC->elecgs_Count > 0) { - for(i = 0; i < pSPARC->n_atom; i++){ - Cart2nonCart_coord(pSPARC, &pSPARC->atom_pos_nm[3*i], &pSPARC->atom_pos_nm[3*i+1], &pSPARC->atom_pos_nm[3*i+2]); - - ty = (pSPARC->atom_pos_nm[3*i+1] - pSPARC->atom_pos[3*i+1])/pSPARC->range_y; - tz = (pSPARC->atom_pos_nm[3*i+2] - pSPARC->atom_pos[3*i+2])/pSPARC->range_z; - RotMat_cyclix(pSPARC, ty, tz); - fx = pSPARC->forces[3*i]; fy = pSPARC->forces[3*i+1]; - pSPARC->forces[3*i] = pSPARC->RotM_cyclix[0] * fx + pSPARC->RotM_cyclix[1] * fy; - pSPARC->forces[3*i+1] = pSPARC->RotM_cyclix[3] * fx + pSPARC->RotM_cyclix[4] * fy; - - nonCart2Cart_coord(pSPARC, &pSPARC->atom_pos_nm[3*i], &pSPARC->atom_pos_nm[3*i+1], &pSPARC->atom_pos_nm[3*i+2]); - } - } - } for(i = 0; i < 3*pSPARC->n_atom; i++) pSPARC->forces[i] *= pSPARC->mvAtmConstraint[i]; } @@ -1419,7 +1401,7 @@ void Symmetrize_forces(SPARC_OBJ *pSPARC) shift_fy /= n_atom; shift_fz /= n_atom; - if (pSPARC->CyclixFlag) { + if (pSPARC->CyclixFlag && pSPARC->range_y < 2.0*M_PI) { // Do not symmetrize forces in x-y plane for cyclix systems (TODO: But do symmetrize if all the atoms are taken into account) shift_fx = 0.0; shift_fy = 0.0; diff --git a/src/include/md.h b/src/include/md.h index 1c037f2e..fd7ce831 100644 --- a/src/include/md.h +++ b/src/include/md.h @@ -73,10 +73,20 @@ void Calc_vel1_G(SPARC_OBJ *pSPARC); void Calc_vel2_G(SPARC_OBJ *pSPARC); /* -* @ brief: function to wrap around atom positions that lie outside main domain in case of PBC and check if the atoms are too close to the boundary in case of bounded domain +* @ brief: function to check if the atoms are too close to the boundary in case of bounded domain or to each other in general */ void Check_atomlocation(SPARC_OBJ *pSPARC); +/* +* @ brief: function to wraparound atom positions for PBC +*/ +void wraparound_dynamics(SPARC_OBJ *pSPARC, double *coord, int opt); + +/* +* @ brief: function to wraparound velocities in MD and displacement vectors in relaxation for PBC +*/ +void wraparound_velocity(SPARC_OBJ *pSPARC, double shift, int dir, int loc); + /* @ brief: function to write all relevant DFT quantities generated during MD simulation */ diff --git a/src/initialization.c b/src/initialization.c index 821cf4ba..eaf1bc1d 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -3470,7 +3470,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version August 16, 2024) *\n"); + fprintf(output_fp,"* SPARC (version September 05, 2024) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); diff --git a/src/makefile b/src/makefile index f8f47b20..5e21499b 100644 --- a/src/makefile +++ b/src/makefile @@ -33,7 +33,7 @@ ENABLE_SIMD_COMPLEX = 1 # BLASROOT = /usr/lib64 # LDFLAGS += -L$(BLASROOT) -CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IhighT/include -Icyclix/include -Icyclix/cylix_mlff -IhighT/mlff_highT -Imlff/ +CPPFLAGS = -Iinclude/ -Ixc/exx/include -Ixc/vdW/d3/include -Ixc/vdW/vdWDF/include -Ixc/mgga/include -IhighT/include -Icyclix/include -Icyclix/cyclix_mlff -IhighT/mlff_highT -Imlff/ LDLIBS = -lrt ifeq ($(USE_MKL), 1) @@ -102,7 +102,7 @@ OBJSC = main.o initialization.o readfiles.o atomdata.o parallelization.o relax.o cyclix/cyclix_stress.o \ mlff/covariance_matrix.o mlff/regression.o mlff/spherical_harmonics.o mlff/soap_descriptor.o mlff/sparc_mlff_interface.o \ mlff/bessel_NR.o mlff/nrutils.o mlff/sparsification.o mlff/tools_mlff.o mlff/mlff_read_write.o \ - mlff/descriptor.o mlff/ddbp_tools.o highT/mlff_highT/internal_energy_model.o cyclix/cylix_mlff/cyclix_mlff_tools.o \ + mlff/descriptor.o mlff/ddbp_tools.o highT/mlff_highT/internal_energy_model.o cyclix/cyclix_mlff/cyclix_mlff_tools.o \ mlff/hnl_soap.o LIBBASE = ../lib/sparc diff --git a/src/md.c b/src/md.c index a6f3b7a5..42eda887 100644 --- a/src/md.c +++ b/src/md.c @@ -1768,7 +1768,7 @@ void Cart2nonCart(double *gradT, double *carCoord, double *nonCarCoord) { } /* - @ brief: function to wrap around atom positions that lie outside main domain in case of PBC and check if the atoms are too close to the boundary in case of bounded domain +* @ brief: function to check if the atoms are too close to the boundary in case of bounded domain or to each other in general */ void Check_atomlocation(SPARC_OBJ *pSPARC) { int rank, ityp, i, atm, atm2, count, dir = 0, maxdir = 3, BC; @@ -1813,10 +1813,22 @@ void Check_atomlocation(SPARC_OBJ *pSPARC) { } free(rc); + wraparound_dynamics(pSPARC, pSPARC->atom_pos, 1); +} + +/* +* @ brief: function to wraparound atom positions for PBC +*/ +void wraparound_dynamics(SPARC_OBJ *pSPARC, double *coord, int opt) { + + int rank, atm, dir = 0, maxdir = 3, BC; + double length, coord_temp;// Change tol according to the situation + MPI_Comm_rank(MPI_COMM_WORLD,&rank); + // Convert Cart to nonCart coordinates for non orthogonal cell if(pSPARC->cell_typ != 0){ for(atm = 0; atm < pSPARC->n_atom; atm++) - Cart2nonCart_coord(pSPARC, &pSPARC->atom_pos[3*atm], &pSPARC->atom_pos[3*atm+1], &pSPARC->atom_pos[3*atm+2]); + Cart2nonCart_coord(pSPARC, coord+3*atm, coord+3*atm+1, coord+3*atm+2); } while(dir < maxdir){ @@ -1834,27 +1846,64 @@ void Check_atomlocation(SPARC_OBJ *pSPARC) { } if(BC == 1){ if (!((pSPARC->CyclixFlag) && (dir == 0))) { // if it is in cyclix coordinate and in x (radial) direction, we will not check it - for(atm = 0; atm < pSPARC->n_atom; atm++){ - if(pSPARC->atom_pos[atm * 3 + dir] >= length || pSPARC->atom_pos[atm * 3 + dir] < 0){ - if(!rank) - printf("ERROR: Atom number %d has crossed the boundary in %d direction",atm, dir); - exit(EXIT_FAILURE); + for(atm = 0; atm < pSPARC->n_atom; atm++){ + if(coord[atm * 3 + dir] >= length || coord[atm * 3 + dir] < 0){ + if(!rank) + printf("ERROR: Atom number %d has crossed the boundary in %d direction",atm, dir); + exit(EXIT_FAILURE); + } + } + } + } else if(BC == 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + coord_temp = *(coord+3*atm+dir); + if (coord_temp < 0.0 || coord_temp >= length) + { + coord_temp = fmod(coord_temp,length); + double new_coord = coord_temp + (coord_temp<0.0)*length; + double shift = new_coord - *(coord+3*atm+dir); + *(coord+3*atm+dir) = new_coord; + if (pSPARC->CyclixFlag && opt == 1){ + wraparound_velocity(pSPARC, shift, dir, 3*atm); } } } - }else if(BC == 0){ - // TODO: Assumed that atom moves less than one cell length, generalize in future - for(atm = 0; atm < pSPARC->n_atom; atm++){ - if(pSPARC->atom_pos[atm * 3 + dir] >= length) - pSPARC->atom_pos[atm * 3 + dir] -= length; - else if(pSPARC->atom_pos[atm * 3 + dir] < 0) - pSPARC->atom_pos[atm * 3 + dir] += length; - } } dir ++; } } +/* +* @ brief: function to wraparound velocities in MD and displacement vectors in relaxation for PBC +*/ +void wraparound_velocity(SPARC_OBJ *pSPARC, double shift, int dir, int loc) { + + if (dir == 1){ + if (pSPARC->MDFlag == 1){ + double vx = pSPARC->ion_vel[loc]; double vy = pSPARC->ion_vel[loc+1]; + pSPARC->ion_vel[loc] = cos(shift) * vx -sin(shift) * vy; + pSPARC->ion_vel[loc+1] = sin(shift) * vx + cos(shift) * vy; + } + else if (pSPARC->RelaxFlag == 1){ + double vx = pSPARC->d[loc]; double vy = pSPARC->d[loc+1]; + pSPARC->d[loc] = cos(shift) * vx -sin(shift) * vy; + pSPARC->d[loc+1] = sin(shift) * vx + cos(shift) * vy; + } + } else if (dir == 2){ + if (pSPARC->MDFlag == 1){ + double vx = pSPARC->ion_vel[loc]; double vy = pSPARC->ion_vel[loc+1]; + pSPARC->ion_vel[loc] = cos(pSPARC->twist*shift) * vx -sin(pSPARC->twist*shift) * vy; + pSPARC->ion_vel[loc+1] = sin(pSPARC->twist*shift) * vx + cos(pSPARC->twist*shift) * vy; + } + else if (pSPARC->RelaxFlag == 1){ + double vx = pSPARC->d[loc]; double vy = pSPARC->d[loc+1]; + pSPARC->d[loc] = cos(pSPARC->twist*shift) * vx -sin(pSPARC->twist*shift) * vy; + pSPARC->d[loc+1] = sin(pSPARC->twist*shift) * vx + cos(pSPARC->twist*shift) * vy; + } + } + +} + /* @ brief: function to write all relevant DFT quantities generated during MD simulation */ diff --git a/src/orbitalElecDensInit.c b/src/orbitalElecDensInit.c index e1a731ce..7f2396e3 100644 --- a/src/orbitalElecDensInit.c +++ b/src/orbitalElecDensInit.c @@ -28,6 +28,8 @@ #include "electronDensity.h" #include "parallelization.h" #include "readfiles.h" +#include "initialization.h" +#include "md.h" #define max(x,y) ((x)>(y)?(x):(y)) @@ -205,47 +207,93 @@ void Init_electronDensity(SPARC_OBJ *pSPARC) { */ // TODO: Check if the FtF matrix is singular and if it is then decide on how to do extrapolation or not to do at all void elecDensExtrapolation(SPARC_OBJ *pSPARC) { - // processors that are not in the dmcomm_phi will remain idle + // processors that are not in the dmcomm_phi will remain idle if (pSPARC->dmcomm_phi == MPI_COMM_NULL) { return; } int nd, ii, matrank, count = 0, atm; - double alpha, beta; + double alpha, beta, *coord_temp1, *coord_temp2; for (nd = 0; nd < pSPARC->Nd_d; nd++){ pSPARC->delectronDens_2dt[nd] = pSPARC->delectronDens_1dt[nd]; pSPARC->delectronDens_1dt[nd] = pSPARC->delectronDens_0dt[nd]; - pSPARC->delectronDens_0dt[nd] = pSPARC->electronDens[nd] - pSPARC->electronDens_at[nd]; + double *electronDens = pSPARC->electronDens; + pSPARC->delectronDens_0dt[nd] = electronDens[nd] - pSPARC->electronDens_at[nd]; } if(pSPARC->MDFlag == 1){ - for(atm = 0; atm < pSPARC->n_atom; atm++){ - if(pSPARC->MDCount == 1){ - pSPARC->atom_pos_nm[count * 3] = pSPARC->atom_pos[count * 3]; - pSPARC->atom_pos_nm[count * 3 + 1] = pSPARC->atom_pos[count * 3 + 1]; - pSPARC->atom_pos_nm[count * 3 + 2] = pSPARC->atom_pos[count * 3 + 2]; - count ++; - } else{ - pSPARC->atom_pos_nm[count * 3] += pSPARC->MD_dt * pSPARC->ion_vel[count * 3]; - pSPARC->atom_pos_nm[count * 3 + 1] += pSPARC->MD_dt * pSPARC->ion_vel[count * 3 + 1]; - pSPARC->atom_pos_nm[count * 3 + 2] += pSPARC->MD_dt * pSPARC->ion_vel[count * 3 + 2]; - count ++; - } - } + if(pSPARC->MDCount == 1) { + for(atm = 0; atm < pSPARC->n_atom; atm++){ + pSPARC->atom_pos_nm[count * 3] = pSPARC->atom_pos[count * 3]; + pSPARC->atom_pos_nm[count * 3 + 1] = pSPARC->atom_pos[count * 3 + 1]; + pSPARC->atom_pos_nm[count * 3 + 2] = pSPARC->atom_pos[count * 3 + 2]; + count ++; + } + } else{ + coord_temp1 = (double *) malloc(3*pSPARC->n_atom*sizeof(double)); + coord_temp2 = (double *) malloc(3*pSPARC->n_atom*sizeof(double)); + + for(atm = 0; atm < 3*pSPARC->n_atom; atm++){ + coord_temp1[atm] = pSPARC->atom_pos_nm[atm]; + coord_temp2[atm] = pSPARC->atom_pos[atm]; + } + wraparound_dynamics(pSPARC, coord_temp1, 0); + if(pSPARC->cell_typ != 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + Cart2nonCart_coord(pSPARC, coord_temp2+3*atm, coord_temp2+3*atm+1, coord_temp2+3*atm+2); + Cart2nonCart_coord(pSPARC, pSPARC->atom_pos_nm+3*atm, pSPARC->atom_pos_nm+3*atm+1, pSPARC->atom_pos_nm+3*atm+2); + } + } + for(atm = 0; atm < 3*pSPARC->n_atom; atm++){ + pSPARC->atom_pos_nm[atm] += coord_temp2[atm] - coord_temp1[atm]; + } + + + + if(pSPARC->cell_typ != 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + nonCart2Cart_coord(pSPARC, pSPARC->atom_pos_nm+3*atm, pSPARC->atom_pos_nm+3*atm+1, pSPARC->atom_pos_nm+3*atm+2); + } + } + + free(coord_temp1); + free(coord_temp2); + } } else if(pSPARC->RelaxFlag == 1){ - for(atm = 0; atm < pSPARC->n_atom; atm++){ - if((pSPARC->elecgs_Count - pSPARC->StressCount) == 1){ - pSPARC->atom_pos_nm[count * 3] = pSPARC->atom_pos[count * 3]; - pSPARC->atom_pos_nm[count * 3 + 1] = pSPARC->atom_pos[count * 3 + 1]; - pSPARC->atom_pos_nm[count * 3 + 2] = pSPARC->atom_pos[count * 3 + 2]; + if((pSPARC->elecgs_Count - pSPARC->StressCount) == 1) { + for(atm = 0; atm < pSPARC->n_atom; atm++){ + pSPARC->atom_pos_nm[count * 3] = pSPARC->atom_pos[count * 3]; + pSPARC->atom_pos_nm[count * 3 + 1] = pSPARC->atom_pos[count * 3 + 1]; + pSPARC->atom_pos_nm[count * 3 + 2] = pSPARC->atom_pos[count * 3 + 2]; count ++; - } else{ - pSPARC->atom_pos_nm[count * 3] += pSPARC->Relax_fac * pSPARC->d[count * 3] * pSPARC->mvAtmConstraint[count * 3]; - pSPARC->atom_pos_nm[count * 3 + 1] += pSPARC->Relax_fac * pSPARC->d[count * 3 + 1] * pSPARC->mvAtmConstraint[count * 3 + 1]; - pSPARC->atom_pos_nm[count * 3 + 2] += pSPARC->Relax_fac * pSPARC->d[count * 3 + 2] * pSPARC->mvAtmConstraint[count * 3 + 2]; - count ++; - } - } + } + } else{ + coord_temp1 = (double *) malloc(3*pSPARC->n_atom*sizeof(double)); + coord_temp2 = (double *) malloc(3*pSPARC->n_atom*sizeof(double)); + + for(atm = 0; atm < 3*pSPARC->n_atom; atm++){ + coord_temp1[atm] = pSPARC->atom_pos_nm[atm]; + coord_temp2[atm] = pSPARC->atom_pos[atm]; + } + wraparound_dynamics(pSPARC, coord_temp1, 0); + if(pSPARC->cell_typ != 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + Cart2nonCart_coord(pSPARC, coord_temp2+3*atm, coord_temp2+3*atm+1, coord_temp2+3*atm+2); + Cart2nonCart_coord(pSPARC, pSPARC->atom_pos_nm+3*atm, pSPARC->atom_pos_nm+3*atm+1, pSPARC->atom_pos_nm+3*atm+2); + } + } + for(atm = 0; atm < 3*pSPARC->n_atom; atm++){ + pSPARC->atom_pos_nm[atm] += coord_temp2[atm] - coord_temp1[atm]; + } + + if(pSPARC->cell_typ != 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++) + nonCart2Cart_coord(pSPARC, pSPARC->atom_pos_nm+3*atm, pSPARC->atom_pos_nm+3*atm+1, pSPARC->atom_pos_nm+3*atm+2); + } + + free(coord_temp1); + free(coord_temp2); + } } - if((pSPARC->elecgs_Count - pSPARC->StressCount) >= 3){ + if((pSPARC->elecgs_Count - pSPARC->StressCount) >= 3){ double *FtF, *Ftf, *s, temp1, temp2, temp3; // 2x2 matrix and 2x1 vectors in (FtF)*(svec) = Ftf FtF = (double *)calloc( 4 , sizeof(double) ); Ftf = (double *)calloc( 2 , sizeof(double) ); @@ -279,7 +327,6 @@ void elecDensExtrapolation(SPARC_OBJ *pSPARC) { } } - /** * @brief initialize Kohn-Sham orbitals. */ diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd b/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd index d435b194..dae406b5 100644 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd +++ b/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refaimd @@ -28,7 +28,7 @@ :MDSTEP: 1 -:MDTM: 7.51 +:MDTM: 7.46 :TWIST: 0 :TEL: 1500 :TIO: 1500 @@ -258,125 +258,125 @@ -3.3072991028E-04 2.2206873970E-04 2.5030278316E-04 -1.7640518403E-04 -7.2923221422E-06 1.1991064766E-04 :F: - 3.3248823286E-03 1.2848737566E-02 3.1433810865E-03 - -1.1482785347E-03 4.7891387604E-03 -3.1595672756E-03 - 3.0197728498E-03 -7.6455869456E-03 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4.8941863854E+00 :MDSTEP: 3 -:MDTM: 2.39 +:MDTM: 2.38 :TWIST: 0 :TEL: 1500 -:TIO: 1534.78486557093 +:TIO: 1534.78486557105 :TEN: -2.5403174104E+00 :KEN: 7.2230564887E-03 :KENIG: 7.2905616896E-03 @@ -815,7 +815,7 @@ Al - Si: 4.8941863854E+00 7.4929700126E+00 1.4660751159E+01 1.4742460281E+01 1.1075669730E+01 1.8624001437E+01 1.4980895767E+01 1.1382740005E+01 1.4920185909E+01 1.8608686489E+01 - 1.4970324484E+01 5.5144548948E-01 2.2242614665E+01 + 1.4970324483E+01 5.5144548948E-01 2.2242614665E+01 1.4845695647E+01 3.7442561212E+00 3.9971570888E+00 1.8568937341E+01 2.9566689320E-02 3.9560926748E+00 1.8885134447E+01 3.9573880730E+00 7.6240811192E+00 @@ -845,7 +845,7 @@ Al - Si: 4.8941863854E+00 1.8994189802E+01 1.8659138765E+01 1.5146593600E+01 1.4729649007E+01 1.8670634385E+01 1.8852189998E+01 1.8804755564E+01 1.5297293360E+01 1.8828306390E+01 - 3.9876165285E+00 8.3769509396E-02 3.7298021356E+00 + 3.9876165285E+00 8.3769509397E-02 3.7298021356E+00 2.2224543219E+01 4.6793884675E-01 7.2516433200E+00 2.7073842464E-01 3.6750342100E+00 1.8451673414E+01 5.8535262863E-02 1.1077080405E+01 1.1107706962E+01 @@ -863,8 +863,8 @@ Al - Si: 4.8941863854E+00 -5.3520157437E-05 -7.0492953958E-05 4.7089991734E-04 5.2261604308E-04 -3.8255195261E-04 -3.0145142599E-04 -4.0943974953E-04 -1.2332896179E-04 -4.2125674295E-04 - 1.8518635105E-04 4.3526075049E-04 -2.6586530195E-05 - -2.7471952371E-04 4.3055688300E-04 -6.9656867539E-05 + 1.8518635104E-04 4.3526075049E-04 -2.6586530195E-05 + -2.7471952370E-04 4.3055688300E-04 -6.9656867538E-05 -8.5787663190E-04 -4.5888570881E-04 2.2530266494E-04 -5.9704223357E-05 1.9201912197E-04 3.6950480245E-04 3.5140817965E-04 -3.6120681786E-04 1.5391814911E-04 @@ -876,16 +876,16 @@ Al - Si: 4.8941863854E+00 -7.1948659224E-04 6.1188844084E-04 -3.0283550007E-04 -9.9073971632E-06 -6.9785179306E-04 -4.9687661429E-05 -4.1081791889E-04 6.1370458536E-04 -1.9596704233E-05 - -2.3132682520E-04 5.8317666468E-05 -4.2763918760E-04 + -2.3132682520E-04 5.8317666469E-05 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-7.7939849129E-02 + -2.1215249920E-01 -7.7939849129E-02 -1.4534536511E+00 :STRESS: - -9.8354530710E+00 -5.3561953021E-01 4.4306986671E-01 - -5.3561953021E-01 -1.0212031512E+01 8.6855581396E-02 - 4.4306986671E-01 8.6855581396E-02 -9.8402151070E+00 -:PRESIO: 1.5648473562E+00 -:PRES: 9.9625665633E+00 -:PRESIG: 1.6302681422E+00 + -9.8216505613E+00 -5.3619946113E-01 4.4337706765E-01 + -5.3619946113E-01 -1.0197655104E+01 8.6783461811E-02 + 4.4337706765E-01 8.6783461811E-02 -9.8266804878E+00 +:PRESIO: 1.5645748950E+00 +:PRES: 9.9486620510E+00 +:PRESIG: 1.6299400845E+00 :MIND: -Al - Al: 4.4635049640E+00 -Si - Si: 5.0543096173E+00 -Al - Si: 4.1599458063E+00 +Al - Al: 4.4636564173E+00 +Si - Si: 5.0546871178E+00 +Al - Si: 4.1599732178E+00 diff --git a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout b/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout index 58c7734c..3d36edfb 100644 --- a/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout +++ b/tests/mlff_tests/AlSi_NPTNH_mlff/standard/AlSi_NPTNH_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version August 16, 2024) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 20:08:20 2024 * +* Start time: Mon Sep 2 02:15:43 2024 * *************************************************************************** Input parameters *************************************************************************** @@ -60,8 +60,6 @@ NUM_CHEFSI: 1 FIX_RAND: 0 MLFF_FLAG: 1 MLFF_INITIAL_STEPS_TRAIN: 3 -MLFF_IF_ATOM_DATA_AVAILABLE: 0 -MLFF_DESCRIPTOR_TYPE: 0 MLFF_PRINT_FLAG: 1 MLFF_PRESSURE_TRAIN_FLAG: 0 MLFF_INTERNAL_ENERGY_FLAG: 0 @@ -72,7 +70,6 @@ MLFF_MAX_STR_STORE: 500 MLFF_MAX_CONFIG_STORE: 5000 MLFF_RCUT_SOAP: 10.000000 MLFF_SIGMA_ATOM_SOAP: 1.000000 -MLFF_KERNEL_TYPE: 0 MLFF_REGUL_MIN: 1.00E-10 MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001000 MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1 @@ -136,21 +133,21 @@ Estimated memory per processor : 17.73 MB Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5416687773E+00 1.258E-01 0.867 -2 -2.5467039430E+00 8.999E-02 0.220 -3 -2.5479478150E+00 3.916E-02 0.233 -4 -2.5483000760E+00 1.220E-02 0.226 -5 -2.5484836898E+00 8.210E-03 0.216 -6 -2.5485577305E+00 3.385E-03 0.214 -7 -2.5485948241E+00 2.793E-03 0.212 -8 -2.5486125828E+00 1.930E-03 0.217 +1 -2.5416687773E+00 1.258E-01 0.860 +2 -2.5467039430E+00 8.999E-02 0.217 +3 -2.5479478150E+00 3.916E-02 0.231 +4 -2.5483000760E+00 1.220E-02 0.229 +5 -2.5484836898E+00 8.210E-03 0.215 +6 -2.5485577305E+00 3.385E-03 0.213 +7 -2.5485948241E+00 2.793E-03 0.220 +8 -2.5486125828E+00 1.930E-03 0.213 9 -2.5486210663E+00 9.927E-04 0.212 10 -2.5486253589E+00 3.399E-04 0.213 -11 -2.5486275236E+00 4.864E-04 0.211 -12 -2.5486285415E+00 4.127E-04 0.210 -13 -2.5486293820E+00 6.983E-04 0.235 -14 -2.5486297813E+00 7.739E-04 0.231 -15 -2.5486296667E+00 2.688E-04 0.214 +11 -2.5486275236E+00 4.864E-04 0.210 +12 -2.5486285415E+00 4.127E-04 0.212 +13 -2.5486293820E+00 6.983E-04 0.215 +14 -2.5486297813E+00 7.739E-04 0.222 +15 -2.5486296667E+00 2.688E-04 0.212 Total number of SCF: 15 ==================================================================== Energy and force calculation @@ -164,15 +161,15 @@ Self and correction energy : -3.9028819049E+02 (Ha) Fermi level : 1.9725246359E-01 (Ha) RMS force : 9.1177970480E-03 (Ha/Bohr) Maximum force : 2.1957565068E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : -1.7117718833E-01 (GPa) -Maximum stress : 5.0995287058E-01 (GPa) -Time for stress calculation : 0.101 (sec) -MD step time : 7.515 (sec) +Time for force calculation : 0.050 (sec) +Pressure : -1.7117718834E-01 (GPa) +Maximum stress : 5.0995287060E-01 (GPa) +Time for stress calculation : 0.104 (sec) +MD step time : 7.464 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.7496745962721 22.7496745962721 22.7496745962721 +CELL: 22.7496745962715 22.7496745962715 22.7496745962715 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -183,13 +180,13 @@ Mesh spacing : 0.541659 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.5491285803E+00 4.471E-02 0.225 -2 -2.5487328421E+00 2.874E-02 0.218 -3 -2.5485306337E+00 8.630E-03 0.217 -4 -2.5485177530E+00 3.863E-03 0.215 -5 -2.5485159826E+00 2.109E-03 0.214 +2 -2.5487328421E+00 2.874E-02 0.217 +3 -2.5485306337E+00 8.630E-03 0.216 +4 -2.5485177530E+00 3.863E-03 0.214 +5 -2.5485159826E+00 2.109E-03 0.215 6 -2.5485156838E+00 8.018E-04 0.213 7 -2.5485154441E+00 4.432E-04 0.213 -8 -2.5485157134E+00 1.831E-04 0.213 +8 -2.5485157134E+00 1.831E-04 0.212 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -203,15 +200,15 @@ Self and correction energy : -3.9028847732E+02 (Ha) Fermi level : 2.0526641054E-01 (Ha) RMS force : 1.0178888649E-02 (Ha/Bohr) Maximum force : 2.4389662382E-02 (Ha/Bohr) -Time for force calculation : 0.059 (sec) -Pressure : 1.9085222978E+00 (GPa) +Time for force calculation : 0.057 (sec) +Pressure : 1.9085222977E+00 (GPa) Maximum stress : 2.3588104774E+00 (GPa) -Time for stress calculation : 0.114 (sec) -MD step time : 2.212 (sec) +Time for stress calculation : 0.118 (sec) +MD step time : 2.217 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.3267637944571 22.3267637944571 22.3267637944571 +CELL: 22.3267637944554 22.3267637944554 22.3267637944554 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -222,13 +219,13 @@ Mesh spacing : 0.53159 (Bohr) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) 1 -2.5481985978E+00 5.073E-02 0.227 -2 -2.5477804780E+00 3.339E-02 0.221 -3 -2.5475617119E+00 1.082E-02 0.217 -4 -2.5475441809E+00 4.168E-03 0.216 -5 -2.5475415489E+00 2.347E-03 0.216 -6 -2.5475410998E+00 8.580E-04 0.215 -7 -2.5475401849E+00 5.121E-04 0.213 -8 -2.5475404669E+00 1.727E-04 0.213 +2 -2.5477804780E+00 3.339E-02 0.218 +3 -2.5475617119E+00 1.082E-02 0.216 +4 -2.5475441809E+00 4.168E-03 0.214 +5 -2.5475415489E+00 2.347E-03 0.214 +6 -2.5475410998E+00 8.580E-04 0.213 +7 -2.5475401849E+00 5.121E-04 0.212 +8 -2.5475404669E+00 1.727E-04 0.212 Total number of SCF: 8 ==================================================================== Energy and force calculation @@ -242,15 +239,15 @@ Self and correction energy : -3.9028880936E+02 (Ha) Fermi level : 2.2287980663E-01 (Ha) RMS force : 1.3207507612E-02 (Ha/Bohr) Maximum force : 3.2430197329E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) +Time for force calculation : 0.068 (sec) Pressure : 7.3232699196E+00 (GPa) Maximum stress : 7.8456163639E+00 (GPa) -Time for stress calculation : 0.141 (sec) -MD step time : 2.395 (sec) +Time for stress calculation : 0.142 (sec) +MD step time : 2.383 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.077533485003 22.077533485003 22.077533485003 +CELL: 22.0775334850003 22.0775334850003 22.0775334850003 CHEB_DEGREE: 16 *************************************************************************** Reinitialization @@ -260,205 +257,205 @@ Mesh spacing : 0.525656 (Bohr) Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5462626897E+00 6.338E-03 0.224 -2 -2.5462751689E+00 4.278E-03 0.216 -3 -2.5462772706E+00 1.489E-03 0.217 -4 -2.5462774266E+00 5.073E-04 0.215 -5 -2.5462770951E+00 2.130E-04 0.214 -Total number of SCF: 5 +1 -2.5462688897E+00 8.658E-03 0.222 +2 -2.5462780913E+00 6.020E-03 0.217 +3 -2.5462774470E+00 1.839E-03 0.216 +4 -2.5462770570E+00 7.056E-04 0.221 +5 -2.5462775211E+00 3.736E-04 0.214 +6 -2.5462773375E+00 9.590E-05 0.211 +Total number of SCF: 6 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5462770951E+00 (Ha/atom) -Total free energy : -2.7499792627E+02 (Ha) -Band structure energy : 1.6779969399E+01 (Ha) -Exchange correlation energy : -1.2672188617E+02 (Ha) +Free energy per atom : -2.5462773375E+00 (Ha/atom) +Total free energy : -2.7499795245E+02 (Ha) +Band structure energy : 1.6780694036E+01 (Ha) +Exchange correlation energy : -1.2672261686E+02 (Ha) Self and correction energy : -3.9028878323E+02 (Ha) --Entropy*kb*T : -1.1496917604E-01 (Ha) -Fermi level : 2.3349268108E-01 (Ha) -RMS force : 1.6208869210E-02 (Ha/Bohr) -Maximum force : 4.2001023097E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.1362404217E+01 (GPa) -Maximum stress : 1.1926142662E+01 (GPa) -Time for stress calculation : 0.143 (sec) -MD step time : 2.898 (sec) +-Entropy*kb*T : -1.1496560408E-01 (Ha) +Fermi level : 2.3349424460E-01 (Ha) +RMS force : 1.6177697775E-02 (Ha/Bohr) +Maximum force : 4.1970609603E-02 (Ha/Bohr) +Time for force calculation : 0.069 (sec) +Pressure : 1.1359466305E+01 (GPa) +Maximum stress : 1.1923094052E+01 (GPa) +Time for stress calculation : 0.144 (sec) +MD step time : 3.123 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.2553303685507 22.2553303685507 22.2553303685507 +CELL: 22.2551360535341 22.2551360535341 22.2551360535341 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.529889 (Bohr) +Mesh spacing : 0.529884 (Bohr) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -2.5467423847E+00 (Ha/atom) -Total free energy : -2.7504817754E+02 (Ha) -RMS force : 1.6318325471E-02 (Ha/Bohr) -Maximum force : 4.1852884878E-02 (Ha/Bohr) -Pressure : 7.9885731570E+00 (GPa) -Maximum stress : 8.3652947100E+00 (GPa) -MD step time : 0.252 (sec) +Free energy per atom : -2.5467416813E+00 (Ha/atom) +Total free energy : -2.7504810158E+02 (Ha) +RMS force : 1.6301628473E-02 (Ha/Bohr) +Maximum force : 4.1807009873E-02 (Ha/Bohr) +Pressure : 7.9852810029E+00 (GPa) +Maximum stress : 8.3619670467E+00 (GPa) +MD step time : 0.255 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.6414355778798 22.6414355778798 22.6414355778798 +CELL: 22.6407986765177 22.6407986765177 22.6407986765177 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.539082 (Bohr) +Mesh spacing : 0.539067 (Bohr) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5474709348E+00 1.963E-02 0.224 -2 -2.5474929575E+00 1.473E-02 0.220 -3 -2.5474787823E+00 3.521E-03 0.216 -4 -2.5474771250E+00 2.327E-03 0.220 -5 -2.5474768756E+00 9.671E-04 0.211 -6 -2.5474769763E+00 5.168E-04 0.212 -7 -2.5474768931E+00 2.809E-04 0.213 +1 -2.5474504154E+00 1.594E-02 0.219 +2 -2.5474817205E+00 1.213E-02 0.216 +3 -2.5474772757E+00 3.575E-03 0.219 +4 -2.5474754931E+00 2.199E-03 0.215 +5 -2.5474757254E+00 9.519E-04 0.215 +6 -2.5474757013E+00 5.218E-04 0.212 +7 -2.5474755933E+00 2.444E-04 0.211 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5474768931E+00 (Ha/atom) -Total free energy : -2.7512750446E+02 (Ha) -Band structure energy : 1.1689246048E+01 (Ha) -Exchange correlation energy : -1.2449742165E+02 (Ha) -Self and correction energy : -3.9028853146E+02 (Ha) --Entropy*kb*T : -1.1003877499E-01 (Ha) -Fermi level : 2.0878385196E-01 (Ha) -RMS force : 1.5400559457E-02 (Ha/Bohr) -Maximum force : 4.1304799403E-02 (Ha/Bohr) -Time for force calculation : 0.063 (sec) -Pressure : 3.9394058005E+00 (GPa) -Maximum stress : 4.4089557793E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 3.290 (sec) +Free energy per atom : -2.5474755933E+00 (Ha/atom) +Total free energy : -2.7512736407E+02 (Ha) +Band structure energy : 1.1694495585E+01 (Ha) +Exchange correlation energy : -1.2450002853E+02 (Ha) +Self and correction energy : -3.9028853171E+02 (Ha) +-Entropy*kb*T : -1.1004545224E-01 (Ha) +Fermi level : 2.0881015611E-01 (Ha) +RMS force : 1.5409969108E-02 (Ha/Bohr) +Maximum force : 4.1371533337E-02 (Ha/Bohr) +Time for force calculation : 0.059 (sec) +Pressure : 3.9476831150E+00 (GPa) +Maximum stress : 4.4172062834E+00 (GPa) +Time for stress calculation : 0.123 (sec) +MD step time : 3.266 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.9654283534954 22.9654283534954 22.9654283534954 +CELL: 22.9649414079444 22.9649414079444 22.9649414079444 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.546796 (Bohr) +Mesh spacing : 0.546784 (Bohr) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -2.5476031887E+00 (Ha/atom) -Total free energy : -2.7514114438E+02 (Ha) -RMS force : 1.4514810272E-02 (Ha/Bohr) -Maximum force : 3.8347860336E-02 (Ha/Bohr) -Pressure : 1.3386514152E+00 (GPa) -Maximum stress : 1.5968989900E+00 (GPa) -MD step time : 0.246 (sec) +Free energy per atom : -2.5476031399E+00 (Ha/atom) +Total free energy : -2.7514113911E+02 (Ha) +RMS force : 1.4520974314E-02 (Ha/Bohr) +Maximum force : 3.8352254907E-02 (Ha/Bohr) +Pressure : 1.3497597245E+00 (GPa) +Maximum stress : 1.6083865163E+00 (GPa) +MD step time : 0.249 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 23.0216632494518 23.0216632494518 23.0216632494518 +CELL: 23.0222412042324 23.0222412042324 23.0222412042324 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.548135 (Bohr) +Mesh spacing : 0.548149 (Bohr) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5472100011E+00 2.831E-02 0.224 -2 -2.5471879365E+00 2.094E-02 0.217 -3 -2.5471643918E+00 5.989E-03 0.215 -4 -2.5471563164E+00 3.102E-03 0.213 -5 -2.5471561305E+00 1.358E-03 0.227 -6 -2.5471558488E+00 6.957E-04 0.212 -7 -2.5471556945E+00 3.576E-04 0.211 -8 -2.5471558814E+00 1.865E-04 0.209 -Total number of SCF: 8 +1 -2.5471334128E+00 1.335E-02 0.218 +2 -2.5471577919E+00 1.020E-02 0.213 +3 -2.5471568270E+00 3.023E-03 0.211 +4 -2.5471556148E+00 1.794E-03 0.211 +5 -2.5471558257E+00 7.655E-04 0.246 +6 -2.5471556258E+00 4.103E-04 0.210 +7 -2.5471556437E+00 2.116E-04 0.209 +Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5471558814E+00 (Ha/atom) -Total free energy : -2.7509283520E+02 (Ha) -Band structure energy : 8.3719483278E+00 (Ha) -Exchange correlation energy : -1.2313777036E+02 (Ha) -Self and correction energy : -3.9028828722E+02 (Ha) --Entropy*kb*T : -1.0581526129E-01 (Ha) -Fermi level : 1.9265914305E-01 (Ha) -RMS force : 1.6019539747E-02 (Ha/Bohr) -Maximum force : 4.0518284144E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 4.8551922380E-01 (GPa) -Maximum stress : 8.1899689371E-01 (GPa) -Time for stress calculation : 0.123 (sec) -MD step time : 3.481 (sec) +Free energy per atom : -2.5471556437E+00 (Ha/atom) +Total free energy : -2.7509280952E+02 (Ha) +Band structure energy : 8.3667175221E+00 (Ha) +Exchange correlation energy : -1.2313498085E+02 (Ha) +Self and correction energy : -3.9028828649E+02 (Ha) +-Entropy*kb*T : -1.0576594437E-01 (Ha) +Fermi level : 1.9263139037E-01 (Ha) +RMS force : 1.5999326355E-02 (Ha/Bohr) +Maximum force : 4.0474972986E-02 (Ha/Bohr) +Time for force calculation : 0.062 (sec) +Pressure : 4.7985072619E-01 (GPa) +Maximum stress : 8.1393335288E-01 (GPa) +Time for stress calculation : 0.124 (sec) +MD step time : 3.277 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.7190885461575 22.7190885461575 22.7190885461575 +CELL: 22.7203345563922 22.7203345563922 22.7203345563922 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.540931 (Bohr) +Mesh spacing : 0.54096 (Bohr) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -2.5464158037E+00 (Ha/atom) -Total free energy : -2.7501290680E+02 (Ha) -RMS force : 1.9785018322E-02 (Ha/Bohr) -Maximum force : 5.1382042079E-02 (Ha/Bohr) -Pressure : 4.1379571429E+00 (GPa) -Maximum stress : 4.5441951587E+00 (GPa) -MD step time : 0.249 (sec) +Free energy per atom : -2.5464183566E+00 (Ha/atom) +Total free energy : -2.7501318251E+02 (Ha) +RMS force : 1.9763209068E-02 (Ha/Bohr) +Maximum force : 5.1327419810E-02 (Ha/Bohr) +Pressure : 4.1243645555E+00 (GPa) +Maximum stress : 4.5307660803E+00 (GPa) +MD step time : 0.250 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -CELL: 22.3266376664151 22.3266376664151 22.3266376664151 +CELL: 22.3275397848164 22.3275397848164 22.3275397848164 CHEB_DEGREE: 16 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.531587 (Bohr) +Mesh spacing : 0.531608 (Bohr) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5445653286E+00 3.115E-02 0.224 -2 -2.5445723532E+00 2.174E-02 0.218 -3 -2.5445244472E+00 4.869E-03 0.216 -4 -2.5445237881E+00 2.479E-03 0.216 -5 -2.5445236961E+00 9.064E-04 0.214 -6 -2.5445233806E+00 3.483E-04 0.213 -7 -2.5445235504E+00 1.962E-04 0.213 +1 -2.5445258062E+00 2.315E-02 0.222 +2 -2.5445584006E+00 1.598E-02 0.217 +3 -2.5445279359E+00 4.353E-03 0.217 +4 -2.5445269127E+00 2.120E-03 0.216 +5 -2.5445269122E+00 9.746E-04 0.214 +6 -2.5445265283E+00 3.131E-04 0.223 +7 -2.5445268180E+00 1.955E-04 0.213 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -2.5445235504E+00 (Ha/atom) -Total free energy : -2.7480854344E+02 (Ha) -Band structure energy : 1.4046393994E+01 (Ha) -Exchange correlation energy : -1.2596635389E+02 (Ha) -Self and correction energy : -3.9028860392E+02 (Ha) --Entropy*kb*T : -1.0340858219E-01 (Ha) -Fermi level : 2.2015623752E-01 (Ha) -RMS force : 2.6849003045E-02 (Ha/Bohr) -Maximum force : 7.0680548031E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 9.9625665633E+00 (GPa) -Maximum stress : 1.0212031512E+01 (GPa) -Time for stress calculation : 0.139 (sec) -MD step time : 3.310 (sec) +Free energy per atom : -2.5445268180E+00 (Ha/atom) +Total free energy : -2.7480889635E+02 (Ha) +Band structure energy : 1.4038381593E+01 (Ha) +Exchange correlation energy : -1.2596306963E+02 (Ha) +Self and correction energy : -3.9028860395E+02 (Ha) +-Entropy*kb*T : -1.0341713569E-01 (Ha) +Fermi level : 2.2011814716E-01 (Ha) +RMS force : 2.6850135479E-02 (Ha/Bohr) +Maximum force : 7.0633210216E-02 (Ha/Bohr) +Time for force calculation : 0.069 (sec) +Pressure : 9.9486620510E+00 (GPa) +Maximum stress : 1.0197655104E+01 (GPa) +Time for stress calculation : 0.141 (sec) +MD step time : 3.335 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 25.925 sec +Total walltime : 25.874 sec ___________________________________________________________________________ ***************************************************************************