diff --git a/ChangeLog b/ChangeLog index 955af5c5..143ff364 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,14 @@ -Name -changes -------------- +September 25, 2025 +Name: Rajat kumar, Abhiraj Sharma +Changes: src/cyclix/cyclix_stress.c, src/cyclix/cyclix_stress.h, src/stress.c, tests/cyclix +1. Bug fixes in stress in cyclix due to more than 1 kpts/processor as well as spin calculation +2. Bug fix in stress units in .out file as well as Ha/Bohr to GPa conversion +3. Fixed reference results both standard as well as high accuracy in cyclix + + September 04, 2025 Name: Sayan Bhowmik Changes: (src/md.c) diff --git a/src/cyclix/cyclix_stress.c b/src/cyclix/cyclix_stress.c index 3522557d..22887d8f 100644 --- a/src/cyclix/cyclix_stress.c +++ b/src/cyclix/cyclix_stress.c @@ -853,17 +853,17 @@ void Compute_stress_tensor_kinetic_cyclix(SPARC_OBJ *pSPARC, double *dpsi, doubl double temp_k = 0.0; for(n = 0; n < ncol; n++){ - double dpsi3_dpsi3 = 0.0; for (spinor = 0; spinor < Nspinor; spinor++) { + double dpsi3_dpsi3 = 0.0; double *dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; // dpsi_1 for(i = 0; i < DMnd; i++){ dpsi3_dpsi3 += *(dpsi_ptr + i) * *(dpsi_ptr + i) * pSPARC->Intgwt_psi[i]; } - } - double *occ = pSPARC->occ; - if (pSPARC->spin_typ == 1) occ += spinor * Ns; - double g_nk = occ[n + pSPARC->band_start_indx]; - temp_k += dpsi3_dpsi3 * g_nk; + double *occ = pSPARC->occ; + if (pSPARC->spin_typ == 1) occ += spinor * Ns; + double g_nk = occ[n + pSPARC->band_start_indx]; + temp_k += dpsi3_dpsi3 * g_nk; + } } *stress_k = - pSPARC->occfac * temp_k; } @@ -882,7 +882,7 @@ void Compute_stress_tensor_nloc_by_integrals_cyclix(SPARC_OBJ *pSPARC, double *s IP_displ = pSPARC->IP_displ; double *beta3_x3 = alpha + IP_displ[pSPARC->n_atom]*ncol*Nspinor; - double stress_nl_ = 0; + double stress_nl_ = 0.0; count = 0; for (spinor = 0; spinor < Nspinor; spinor++) { for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) { @@ -984,9 +984,9 @@ void Calculate_nonlocal_kinetic_stress_kpt_cyclix(SPARC_OBJ *pSPARC) beta3 = alpha_so2 + pSPARC->IP_displ_SOC[pSPARC->n_atom] * ncol * Nspinor * (Nk + kpt); Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, beta3, kpt, "SO2"); } - } - Compute_stress_tensor_kinetic_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, &stress_k); + Compute_stress_tensor_kinetic_kpt_cyclix(pSPARC, pSPARC->Yorb_kpt, &stress_k, kpt); + } if (pSPARC->npNd > 1) { MPI_Allreduce(MPI_IN_PLACE, alpha, pSPARC->IP_displ[pSPARC->n_atom] * ncol * Nk * 2 * Nspinor, MPI_DOUBLE_COMPLEX, MPI_SUM, pSPARC->dmcomm); @@ -1137,7 +1137,7 @@ void Compute_Integral_Chi_XmRjp_beta_Dpsi_kpt_cyclix(SPARC_OBJ *pSPARC, double _ /** * @brief Calculate kinetic stress tensor */ -void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k) +void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k, int kpt) { int ncol, DMnd, Nspinor, DMndsp, Nk, Ns; ncol = pSPARC->Nband_bandcomm; // number of bands assigned @@ -1147,26 +1147,22 @@ void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex Nk = pSPARC->Nkpts_kptcomm; Ns = pSPARC->Nstates; - int kpt, n, spinor, i; - double stress_k_ = 0; - for(kpt = 0; kpt < Nk; kpt++) { - double temp_k = 0.0; - for(n = 0; n < ncol; n++){ + int n, spinor, i; + double temp_k = 0.0; + for(n = 0; n < ncol; n++){ + for (spinor = 0; spinor < Nspinor; spinor++) { double dpsi3_dpsi3 = 0.0; - for (spinor = 0; spinor < Nspinor; spinor++) { - double _Complex *dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; // dpsi_1 - for(i = 0; i < DMnd; i++){ - dpsi3_dpsi3 += (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i))) * pSPARC->Intgwt_psi[i]; - } + double _Complex *dpsi_ptr = dpsi + n * DMndsp + spinor * DMnd; // dpsi_1 + for(i = 0; i < DMnd; i++){ + dpsi3_dpsi3 += (creal(*(dpsi_ptr + i)) * creal(*(dpsi_ptr + i)) + cimag(*(dpsi_ptr + i)) * cimag(*(dpsi_ptr + i))) * pSPARC->Intgwt_psi[i]; } double *occ = pSPARC->occ + kpt*Ns; if (pSPARC->spin_typ == 1) occ += spinor * Nk * Ns; double g_nk = occ[n + pSPARC->band_start_indx]; temp_k += dpsi3_dpsi3 * g_nk; } - stress_k_ -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; } - *stress_k = stress_k_; + *stress_k -= pSPARC->occfac * pSPARC->kptWts_loc[kpt] / pSPARC->Nkpts * temp_k; } @@ -1175,7 +1171,7 @@ void Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(SPARC_OBJ *pSPARC, doubl int k, n, np, ldispl, ityp, iat, ncol, Ns; int count, l, m, lmax, Nk, spinor, Nspinor; int l_start, mexclude, ppl, *IP_displ; - double g_nk, kptwt, alpha_r, alpha_i, SJ, temp2_s, scaled_gamma_Jl = 0; + double g_nk, kptwt, alpha_r, alpha_i, SJ, temp2_s, scaled_gamma_Jl = 0.0; ncol = pSPARC->Nband_bandcomm; // number of bands assigned Ns = pSPARC->Nstates; Nk = pSPARC->Nkpts_kptcomm; @@ -1233,4 +1229,4 @@ void Compute_stress_tensor_nloc_by_integrals_kpt_cyclix(SPARC_OBJ *pSPARC, doubl } } } -} \ No newline at end of file +} diff --git a/src/cyclix/include/cyclix_stress.h b/src/cyclix/include/cyclix_stress.h index d9aea237..7482b49b 100644 --- a/src/cyclix/include/cyclix_stress.h +++ b/src/cyclix/include/cyclix_stress.h @@ -45,7 +45,7 @@ void Dpseudopot_cyclix_z(SPARC_OBJ *pSPARC, double *VJ, int FDn, int ishift_p, i * @brief Calculate kinetic stress tensor */ void Compute_stress_tensor_kinetic_cyclix(SPARC_OBJ *pSPARC, double *dpsi, double *stress_k); -void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k); +void Compute_stress_tensor_kinetic_kpt_cyclix(SPARC_OBJ *pSPARC, double _Complex *dpsi, double *stress_k, int kpt); /** * @brief Calculate nonlocal stress components diff --git a/src/electronicGroundState.c b/src/electronicGroundState.c index dfa81aca..74e7a656 100644 --- a/src/electronicGroundState.c +++ b/src/electronicGroundState.c @@ -284,7 +284,7 @@ void Calculate_electronicGroundState(SPARC_OBJ *pSPARC) { double cellsizes[3] = {pSPARC->range_x, pSPARC->range_y, pSPARC->range_z}; int BCs[3] = {pSPARC->BCx, pSPARC->BCy, pSPARC->BCz}; char stressUnit[16]; - double maxSGPa = convertStressToGPa(maxS, cellsizes, BCs, stressUnit); + double maxSGPa = convertStressToGPa(pSPARC, maxS, cellsizes, BCs, stressUnit); fprintf(output_fp,"Maximum stress :%18.10E (%s)\n",maxS,stressUnit); fprintf(output_fp,"Maximum stress equiv. to periodic :%18.10E (GPa)\n",maxSGPa); } diff --git a/src/include/stress.h b/src/include/stress.h index 0d550d53..299d7845 100644 --- a/src/include/stress.h +++ b/src/include/stress.h @@ -92,7 +92,7 @@ void PrintStress (SPARC_OBJ *pSPARC, double *stress, FILE *fp); * @param origUnit (OUTPUT) Unit for the original stress. * @return double Stress component in GPa. */ -double convertStressToGPa(double Stress, double cellsizes[3], int BCs[3], char origUnit[16]); +double convertStressToGPa(SPARC_OBJ *pSPARC, double Stress, double cellsizes[3], int BCs[3], char origUnit[16]); #endif // STRESS_H diff --git a/src/initialization.c b/src/initialization.c index 20ccb381..783d37e3 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -3722,7 +3722,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version September 04, 2025) *\n"); + fprintf(output_fp,"* SPARC (version September 25, 2025) *\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 3c3341da..b80ffdf9 100644 --- a/src/makefile +++ b/src/makefile @@ -159,4 +159,4 @@ clean: rm -f $(OBJSC) $(LIBBASE) rm -f socket/*.o test: ../tests/SPARC_testing_script.py - cd ../tests; python SPARC_testing_script.py + cd ../tests; python SPARC_testing_script.py \ No newline at end of file diff --git a/src/stress.c b/src/stress.c index 2f520b47..1895a694 100644 --- a/src/stress.c +++ b/src/stress.c @@ -2113,7 +2113,7 @@ void PrintStress (SPARC_OBJ *pSPARC, double *stress, FILE *fp) { * @param origUnit (OUTPUT) Unit for the original stress. * @return double Stress component in GPa. */ -double convertStressToGPa(double Stress, double cellsizes[3], int BCs[3], char origUnit[16]) { +double convertStressToGPa(SPARC_OBJ *pSPARC, double Stress, double cellsizes[3], int BCs[3], char origUnit[16]) { double scale = 1.0; // scale the stress by the dimensions of the dirichlet directions int nperiods = 3; if (BCs[0] == 1) { scale *= cellsizes[0]; nperiods--; } @@ -2121,14 +2121,17 @@ double convertStressToGPa(double Stress, double cellsizes[3], int BCs[3], char o if (BCs[2] == 1) { scale *= cellsizes[2]; nperiods--; } // scale and then convert to GPa - double StressGPa = Stress / scale * CONST_HA_BOHR3_GPA; + double StressGPa; + if (pSPARC->CyclixFlag) + StressGPa = Stress*CONST_HA_BOHR3_GPA/(M_PI * ( pow(pSPARC->xout,2.0) - pow(pSPARC->xin,2.0) ) ); + else + StressGPa = Stress / scale * CONST_HA_BOHR3_GPA; // find the original unit - if (nperiods == 1) + if (nperiods == 1 || pSPARC->CyclixFlag) snprintf(origUnit, 16, "Ha/Bohr"); else snprintf(origUnit, 16, "Ha/Bohr**%d", nperiods); - return StressGPa; } diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 1f347597..01663c7e 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -12,12 +12,12 @@ import math # Other parameters to run the test (can be changed by the user) -nprocs_tests = 24 # In default tests are run with 24 processors per node -nnodes_tests = 2 # In default tests are run with 1 node -npbs = 10 # By default (number of script files the tests are distributed to) +nprocs_tests = 48 # In default tests are run with 24 processors per node +nnodes_tests = 1 # In default tests are run with 1 node +npbs = 3 # By default (number of script files the tests are distributed to) launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) -MPI_command = "srun" # MPI command to run the executable on the given cluster +MPI_command = "mpirun -np 48" # MPI command to run the executable on the given cluster diff --git a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout index e979bfc3..871f04cd 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout +++ b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:30:15 2024 * +* Start time: Wed Sep 24 20:42:08 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 1 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 41 CHEB_DEGREE: 100 CHEFSI_BOUND_FLAG: 0 @@ -47,7 +48,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin +OUTPUT_FILE: cyclix/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** @@ -58,18 +59,18 @@ Density: 1.2141297401E-01 (amu/Bohr^3), 1.3605383749E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 2 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 6 -NP_DOMAIN_PARAL: 4 1 2 -NP_DOMAIN_PHI_PARAL: 12 2 4 +NP_BAND_PARAL: 7 +NP_DOMAIN_PARAL: 17 1 1 +NP_DOMAIN_PHI_PARAL: 16 3 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.120234 (Bohr) Mesh spacing in y-direction : 0.00296377 (Bohr) Mesh spacing in z-direction : 0.119703 (Bohr) -Output printed to : FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin.out +Output printed to : cyclix/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 60 @@ -84,53 +85,54 @@ Atomic mass : 35.4515 Pseudocharge radii of atom type 2 : 6.61 0.15 6.58 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.82 GB -Estimated memory per processor : 62.09 MB +Estimated memory per processor : 24.84 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9866567407E+01 8.0000E+00 2.275E-01 18.758 -2 -4.9871693480E+01 8.0000E+00 2.483E-01 6.083 -3 -4.9931035419E+01 8.0000E+00 8.737E-02 5.879 -4 -4.9938547782E+01 8.0000E+00 3.884E-02 5.766 -5 -4.9935561172E+01 8.0000E+00 4.924E-02 5.708 -6 -4.9941254720E+01 8.0000E+00 1.354E-02 5.598 -7 -4.9941805651E+01 8.0000E+00 7.158E-03 5.669 -8 -4.9941883346E+01 8.0000E+00 2.936E-03 5.329 -9 -4.9941900215E+01 8.0000E+00 2.487E-03 5.001 -10 -4.9941910449E+01 8.0000E+00 1.106E-03 5.320 -11 -4.9941912265E+01 8.0000E+00 4.472E-04 8.508 -12 -4.9941912597E+01 8.0000E+00 1.529E-04 5.152 -13 -4.9941912656E+01 8.0000E+00 8.555E-05 4.903 -14 -4.9941912686E+01 8.0000E+00 4.390E-05 4.870 -15 -4.9941912711E+01 8.0000E+00 1.946E-05 4.863 -16 -4.9941912691E+01 8.0000E+00 1.259E-05 4.785 -17 -4.9941912688E+01 8.0000E+00 9.625E-06 4.602 -18 -4.9941912717E+01 8.0000E+00 5.875E-06 4.505 -19 -4.9941912717E+01 8.0000E+00 1.589E-06 4.619 -20 -4.9941912716E+01 8.0000E+00 1.172E-06 4.574 -21 -4.9941912703E+01 8.0000E+00 7.470E-07 4.412 +1 -4.9866570408E+01 8.0000E+00 2.275E-01 19.253 +2 -4.9871692332E+01 8.0000E+00 2.483E-01 6.240 +3 -4.9931035176E+01 8.0000E+00 8.737E-02 3.726 +4 -4.9938546535E+01 8.0000E+00 3.884E-02 3.758 +5 -4.9935564525E+01 8.0000E+00 4.922E-02 3.564 +6 -4.9941255002E+01 8.0000E+00 1.354E-02 3.622 +7 -4.9941805662E+01 8.0000E+00 7.156E-03 3.557 +8 -4.9941883346E+01 8.0000E+00 2.936E-03 3.551 +9 -4.9941900213E+01 8.0000E+00 2.487E-03 3.263 +10 -4.9941910449E+01 8.0000E+00 1.107E-03 3.380 +11 -4.9941912266E+01 8.0000E+00 4.468E-04 3.414 +12 -4.9941912597E+01 8.0000E+00 1.534E-04 3.523 +13 -4.9941912657E+01 8.0000E+00 8.454E-05 3.111 +14 -4.9941912680E+01 8.0000E+00 4.323E-05 3.022 +15 -4.9941912712E+01 8.0000E+00 1.744E-05 3.127 +16 -4.9941912692E+01 8.0000E+00 1.303E-05 3.053 +17 -4.9941912689E+01 8.0000E+00 9.611E-06 3.000 +18 -4.9941912713E+01 8.0000E+00 6.164E-06 2.883 +19 -4.9941912717E+01 8.0000E+00 1.634E-06 2.917 +20 -4.9941912715E+01 8.0000E+00 1.212E-06 2.979 +21 -4.9941912704E+01 8.0000E+00 8.168E-07 2.789 Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941912703E+01 (Ha/atom) -Total free energy : -2.9965147622E+02 (Ha) -Band structure energy : -5.8070115209E+01 (Ha) -Exchange correlation energy : -4.9143438541E+01 (Ha) +Free energy per atom : -4.9941912704E+01 (Ha/atom) +Total free energy : -2.9965147623E+02 (Ha) +Band structure energy : -5.8070113340E+01 (Ha) +Exchange correlation energy : -4.9143437940E+01 (Ha) Self and correction energy : -3.1654008538E+02 (Ha) --Entropy*kb*T : -2.4357604837E-07 (Ha) -Fermi level : -1.9711942626E-01 (Ha) -RMS force : 5.4593647217E-03 (Ha/Bohr) -Maximum force : 7.9794015278E-03 (Ha/Bohr) -Time for force calculation : 0.348 (sec) -Maximum stress : 2.7162241740E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 2.6800506266E+05 (GPa) -Time for stress calculation : 0.348 (sec) +-Entropy*kb*T : -2.4357613067E-07 (Ha) +Fermi level : -1.9711941769E-01 (Ha) +Net magnetization : 7.9999800206E+00 (Bohr magneton) +RMS force : 5.4593856178E-03 (Ha/Bohr) +Maximum force : 7.9799382965E-03 (Ha/Bohr) +Time for force calculation : 0.312 (sec) +Maximum stress : 8.7178027121E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.3821423061E+00 (GPa) +Time for stress calculation : 0.427 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 129.502 sec +Total walltime : 92.819 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic index 6563869d..c7619e50 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic +++ b/tests/cyclix/FeCl2_cyclix_spin/high_accuracy/FeCl2_cyclix_spin.refstatic @@ -9,22 +9,23 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514762191171E+02 +Total free energy (Ha): -2.996514762253390E+02 Atomic forces (Ha/Bohr): - -3.5661818580E-03 -3.0703278712E-08 3.7625382530E-03 - -3.5544992337E-03 -2.7964917822E-04 3.7591966811E-03 - 3.2147577711E-03 6.4061303498E-08 1.2892526242E-04 - 3.2033763885E-03 2.5212336802E-04 1.2881190532E-04 - 6.9659108755E-03 -4.0898539020E-08 -3.8898365589E-03 - 6.9456942307E-03 5.4673187119E-04 -3.8896355429E-03 -Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 7.2167259204E-02 - 7.2266730218E-02 - 6.9132092655E-03 - 6.9255008689E-03 - 4.6428505727E-03 - 4.6440719484E-03 + -3.5662967690E-03 -4.0861309616E-08 3.7624341515E-03 + -3.5544852180E-03 -2.7963553596E-04 3.7593890209E-03 + 3.2146376084E-03 6.9856582621E-08 1.2949824923E-04 + 3.2031748977E-03 2.5210259032E-04 1.2818137240E-04 + 6.9659736729E-03 -4.1430799459E-08 -3.8892738450E-03 + 6.9459762729E-03 5.4676096935E-04 -3.8902289490E-03 +Net magnetization (Bohr magneton): 7.9999800206E+00 +Atomic magnetization along Z-dir within Radius 2 Bohr (Bohr magneton): + 7.1448827453E-02 + 7.2036571518E-02 + 6.7510313775E-03 + 6.4266005745E-03 + 4.6436970720E-03 + 4.5087832239E-03 Stress (Ha/Bohr): - 2.7162241740E+02 + -8.7178027121E-01 Stress equiv. to all periodic (GPa): - 1.0537812101E+03 + -3.3821423061E+00 diff --git a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout index 8e2bd714..218e68b7 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout +++ b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:25:37 2024 * +* Start time: Wed Sep 24 14:39:04 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 1 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 41 CHEB_DEGREE: 80 CHEFSI_BOUND_FLAG: 0 @@ -47,7 +48,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin +OUTPUT_FILE: cyclix/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** @@ -58,18 +59,18 @@ Density: 1.2141297401E-01 (amu/Bohr^3), 1.3605383749E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 2 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 6 -NP_DOMAIN_PARAL: 4 1 1 -NP_DOMAIN_PHI_PARAL: 8 2 3 +NP_BAND_PARAL: 7 +NP_DOMAIN_PARAL: 17 1 1 +NP_DOMAIN_PHI_PARAL: 16 3 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.165656 (Bohr) Mesh spacing in y-direction : 0.00402768 (Bohr) Mesh spacing in z-direction : 0.166859 (Bohr) -Output printed to : cyclix_tests/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin.out +Output printed to : cyclix/FeCl2_cyclix_spin/temp_run/FeCl2_cyclix_spin.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 60 @@ -84,52 +85,54 @@ Atomic mass : 35.4515 Pseudocharge radii of atom type 2 : 6.96 0.16 6.84 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 2.23 GB -Estimated memory per processor : 47.66 MB +Estimated memory per processor : 9.53 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -4.9870608649E+01 8.0000E+00 2.248E-01 13.905 -2 -4.9873623554E+01 8.0000E+00 2.488E-01 4.209 -3 -4.9931003587E+01 8.0000E+00 8.785E-02 4.124 -4 -4.9938801563E+01 8.0000E+00 3.619E-02 4.053 -5 -4.9935687100E+01 8.0000E+00 4.837E-02 3.992 -6 -4.9941294715E+01 8.0000E+00 1.418E-02 3.988 -7 -4.9941817244E+01 8.0000E+00 5.824E-03 3.968 -8 -4.9941881737E+01 8.0000E+00 3.418E-03 3.768 -9 -4.9941894855E+01 8.0000E+00 2.855E-03 3.827 -10 -4.9941904555E+01 8.0000E+00 1.627E-03 3.845 -11 -4.9941907718E+01 8.0000E+00 4.558E-04 3.741 -12 -4.9941908041E+01 8.0000E+00 1.491E-04 3.667 -13 -4.9941908124E+01 8.0000E+00 6.160E-05 3.583 -14 -4.9941908127E+01 8.0000E+00 4.070E-05 3.547 -15 -4.9941908160E+01 8.0000E+00 2.096E-05 3.523 -16 -4.9941908154E+01 8.0000E+00 8.004E-06 3.512 -17 -4.9941908135E+01 8.0000E+00 7.173E-06 3.440 -18 -4.9941908137E+01 8.0000E+00 3.803E-06 3.336 -19 -4.9941908141E+01 8.0000E+00 2.317E-06 3.282 -20 -4.9941908154E+01 8.0000E+00 9.230E-07 3.321 -Total number of SCF: 20 +1 -4.9870608173E+01 8.0000E+00 2.248E-01 7.704 +2 -4.9873623674E+01 8.0000E+00 2.488E-01 2.463 +3 -4.9931003541E+01 8.0000E+00 8.785E-02 2.440 +4 -4.9938801434E+01 8.0000E+00 3.619E-02 2.426 +5 -4.9935687318E+01 8.0000E+00 4.836E-02 2.313 +6 -4.9941294697E+01 8.0000E+00 1.418E-02 2.359 +7 -4.9941817239E+01 8.0000E+00 5.824E-03 2.387 +8 -4.9941881737E+01 8.0000E+00 3.417E-03 2.229 +9 -4.9941894854E+01 8.0000E+00 2.855E-03 2.252 +10 -4.9941904555E+01 8.0000E+00 1.627E-03 2.180 +11 -4.9941907718E+01 8.0000E+00 4.558E-04 2.100 +12 -4.9941908041E+01 8.0000E+00 1.490E-04 2.143 +13 -4.9941908124E+01 8.0000E+00 6.097E-05 2.071 +14 -4.9941908126E+01 8.0000E+00 4.010E-05 2.080 +15 -4.9941908160E+01 8.0000E+00 2.000E-05 2.017 +16 -4.9941908159E+01 8.0000E+00 7.961E-06 1.994 +17 -4.9941908136E+01 8.0000E+00 8.155E-06 1.929 +18 -4.9941908140E+01 8.0000E+00 2.758E-06 1.835 +19 -4.9941908147E+01 8.0000E+00 1.576E-06 1.850 +20 -4.9941908152E+01 8.0000E+00 1.001E-06 1.856 +21 -4.9941908137E+01 8.0000E+00 7.795E-07 1.746 +Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -4.9941908154E+01 (Ha/atom) -Total free energy : -2.9965144893E+02 (Ha) -Band structure energy : -5.8070176457E+01 (Ha) -Exchange correlation energy : -4.9143444232E+01 (Ha) +Free energy per atom : -4.9941908137E+01 (Ha/atom) +Total free energy : -2.9965144882E+02 (Ha) +Band structure energy : -5.8070170406E+01 (Ha) +Exchange correlation energy : -4.9143445695E+01 (Ha) Self and correction energy : -3.1654004044E+02 (Ha) --Entropy*kb*T : -1.2939593232E-07 (Ha) -Fermi level : -1.9780966236E-01 (Ha) -RMS force : 5.4584850202E-03 (Ha/Bohr) -Maximum force : 7.9802221810E-03 (Ha/Bohr) -Time for force calculation : 0.396 (sec) -Maximum stress : 3.4757018935E+02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.4294139368E+05 (GPa) -Time for stress calculation : 0.425 (sec) +-Entropy*kb*T : -1.2939560016E-07 (Ha) +Fermi level : -1.9780928690E-01 (Ha) +Net magnetization : 7.9999899767E+00 (Bohr magneton) +RMS force : 5.4589085657E-03 (Ha/Bohr) +Maximum force : 7.9803349778E-03 (Ha/Bohr) +Time for force calculation : 0.434 (sec) +Maximum stress : 8.7185717941E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.3824406778E+00 (GPa) +Time for stress calculation : 0.786 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 88.115 sec +Total walltime : 55.464 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic index 2a4fd04b..f5d3c1cd 100644 --- a/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic +++ b/tests/cyclix/FeCl2_cyclix_spin/standard/FeCl2_cyclix_spin.refstatic @@ -9,22 +9,23 @@ Fractional coordinates of Cl: 1.2599166112 0.5000000000 0.8333330000 1.4550369226 0.0000000000 0.3333330000 1.4550369226 0.5000000000 0.8333330000 -Total free energy (Ha): -2.996514489268416E+02 +Total free energy (Ha): -2.996514488245734E+02 Atomic forces (Ha/Bohr): - -3.5629388453E-03 -2.4788372755E-07 3.7636204129E-03 - -3.5584752583E-03 -2.7997437659E-04 3.7593143719E-03 - 3.2128641707E-03 -2.0507188355E-08 1.3048104820E-04 - 3.1972360975E-03 2.5167765478E-04 1.2666653022E-04 - 6.9676714885E-03 -7.8130821180E-08 -3.8904370037E-03 - 6.9452096644E-03 5.4655764802E-04 -3.8896453594E-03 -Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 6.8907977150E-02 - 6.9139518228E-02 - 6.6796365911E-03 - 6.6868712498E-03 - 4.6632753858E-03 - 4.6684807169E-03 + -3.5647693040E-03 -1.9507307805E-07 3.7636835336E-03 + -3.5592287895E-03 -2.8033321498E-04 3.7590951868E-03 + 3.2134056976E-03 9.7394459349E-10 1.3036123308E-04 + 3.1977954540E-03 2.5171344306E-04 1.2694163939E-04 + 6.9676754564E-03 6.0102470053E-08 -3.8906612664E-03 + 6.9449213920E-03 5.4655568851E-04 -3.8894203265E-03 +Net magnetization (Bohr magneton): 7.9999899767E+00 +Atomic magnetization along Z-dir within Radius 2 Bohr (Bohr magneton): + 6.7992419985E-02 + 6.8363290721E-02 + 6.3978870796E-03 + 5.9928851723E-03 + 4.4635574638E-03 + 4.2796159894E-03 Stress (Ha/Bohr): - 3.4757018935E+02 + -8.7185717941E-01 Stress equiv. to all periodic (GPa): - 1.3484267545E+03 + -3.3824406778E+00 diff --git a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout index 62537faa..4357121d 100644 --- a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout +++ b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:29:00 2024 * +* Start time: Wed Sep 24 20:41:08 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 57 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: HfSe2_cyclix/temp_run/HfSe2_cyclix +OUTPUT_FILE: cyclix/HfSe2_cyclix/temp_run/HfSe2_cyclix *************************************************************************** Cell *************************************************************************** @@ -56,18 +57,18 @@ Density: 2.5573231349E-01 (amu/Bohr^3), 2.8657038431E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 19 -NP_DOMAIN_PARAL: 5 1 1 -NP_DOMAIN_PHI_PARAL: 12 4 2 +NP_BAND_PARAL: 57 +NP_DOMAIN_PARAL: 4 1 1 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.119824 (Bohr) Mesh spacing in y-direction : 0.000423624 (Bohr) Mesh spacing in z-direction : 0.118553 (Bohr) -Output printed to : HfSe2_cyclix/temp_run/HfSe2_cyclix.out +Output printed to : cyclix/HfSe2_cyclix/temp_run/HfSe2_cyclix.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 88 @@ -82,48 +83,48 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 6.59 0.02 6.64 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 5.07 GB -Estimated memory per processor : 54.04 MB +Estimated memory per processor : 21.62 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5340039598E+01 9.585E-02 12.751 -2 -9.5369984302E+01 7.337E-02 4.706 -3 -9.5374010270E+01 3.912E-02 4.475 -4 -9.5374818631E+01 2.789E-02 4.356 -5 -9.5375247050E+01 1.144E-02 4.391 -6 -9.5375291202E+01 6.620E-03 4.162 -7 -9.5375307906E+01 3.692E-03 3.656 -8 -9.5375313639E+01 7.604E-04 3.984 -9 -9.5375314105E+01 3.736E-04 3.815 -10 -9.5375314291E+01 1.543E-04 3.488 -11 -9.5375314294E+01 5.626E-05 3.224 -12 -9.5375314279E+01 2.522E-05 3.448 -13 -9.5375314298E+01 1.020E-05 3.118 -14 -9.5375314308E+01 3.909E-06 3.102 -15 -9.5375314286E+01 2.111E-06 2.907 -16 -9.5375314295E+01 8.564E-07 2.924 +1 -9.5340039930E+01 9.585E-02 8.969 +2 -9.5369984355E+01 7.337E-02 3.350 +3 -9.5374010276E+01 3.912E-02 3.269 +4 -9.5374818634E+01 2.789E-02 3.035 +5 -9.5375247051E+01 1.144E-02 3.048 +6 -9.5375291202E+01 6.620E-03 2.859 +7 -9.5375307906E+01 3.692E-03 2.567 +8 -9.5375313639E+01 7.604E-04 2.823 +9 -9.5375314105E+01 3.736E-04 2.678 +10 -9.5375314291E+01 1.543E-04 2.451 +11 -9.5375314294E+01 5.626E-05 2.260 +12 -9.5375314279E+01 2.523E-05 2.415 +13 -9.5375314298E+01 1.020E-05 2.196 +14 -9.5375314308E+01 3.909E-06 2.180 +15 -9.5375314286E+01 2.111E-06 2.045 +16 -9.5375314295E+01 8.563E-07 2.070 Total number of SCF: 16 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -9.5375314295E+01 (Ha/atom) Total free energy : -5.7225188577E+02 (Ha) -Band structure energy : -1.1561739770E+02 (Ha) +Band structure energy : -1.1561739768E+02 (Ha) Exchange correlation energy : -1.1342980950E+02 (Ha) Self and correction energy : -5.5025368980E+02 (Ha) --Entropy*kb*T : -3.6462094828E-05 (Ha) -Fermi level : -1.9970947668E-01 (Ha) -RMS force : 1.4220656976E-02 (Ha/Bohr) -Maximum force : 2.1522658131E-02 (Ha/Bohr) -Time for force calculation : 0.352 (sec) -Maximum stress : 1.6929108997E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6626773481E+04 (GPa) -Time for stress calculation : 0.339 (sec) +-Entropy*kb*T : -3.6462095356E-05 (Ha) +Fermi level : -1.9970947655E-01 (Ha) +RMS force : 1.4220654191E-02 (Ha/Bohr) +Maximum force : 2.1522659699E-02 (Ha/Bohr) +Time for force calculation : 0.332 (sec) +Maximum stress : 1.6929108823E+01 (Ha/Bohr) +Maximum stress equiv. to periodic : 9.3508570280E+00 (GPa) +Time for stress calculation : 0.406 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 73.462 sec +Total walltime : 56.517 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic index b2215b6e..e229cf29 100644 --- a/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic +++ b/tests/cyclix/HfSe2_cyclix/high_accuracy/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722518857723492E+02 +Total free energy (Ha): -5.722518857723564E+02 Atomic forces (Ha/Bohr): - -7.0823475523E-04 -1.0918729084E-04 -2.8770035580E-05 - -7.0839484063E-04 -9.2836680220E-05 -2.7256649471E-05 - 1.8455135799E-02 1.1073949398E-02 2.0503817442E-05 - 1.8207150299E-02 1.1469111672E-02 2.1253987788E-05 - -1.7207116755E-02 -1.1005254396E-02 4.2774394712E-06 - -1.7445424129E-02 -1.0622992706E-02 9.9914403491E-06 + -7.0823181053E-04 -1.0918178706E-04 -2.8771860604E-05 + -7.0839535279E-04 -9.2842671987E-05 -2.7254934797E-05 + 1.8455134729E-02 1.1073954229E-02 2.0503822843E-05 + 1.8207152643E-02 1.1469111081E-02 2.1255893311E-05 + -1.7207104110E-02 -1.1005257393E-02 4.2725245623E-06 + -1.7445417803E-02 -1.0622986838E-02 9.9945546847E-06 Stress (Ha/Bohr): - -1.6929108997E+01 + -1.6929108823E+01 Stress equiv. to all periodic (GPa): - -9.3508571241E+00 + -9.3508570280E+00 diff --git a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout index 1c2e25d1..b0146af5 100644 --- a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout +++ b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:25:18 2024 * +* Start time: Tue Sep 23 11:44:52 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 57 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/HfSe2_cyclix/temp_run/HfSe2_cyclix +OUTPUT_FILE: cyclix/HfSe2_cyclix/temp_run/HfSe2_cyclix *************************************************************************** Cell *************************************************************************** @@ -56,18 +57,18 @@ Density: 2.5573231349E-01 (amu/Bohr^3), 2.8657038431E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 12 +NP_BAND_PARAL: 57 NP_DOMAIN_PARAL: 4 1 1 -NP_DOMAIN_PHI_PARAL: 8 3 2 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.239648 (Bohr) Mesh spacing in y-direction : 0.000855554 (Bohr) Mesh spacing in z-direction : 0.237106 (Bohr) -Output printed to : cyclix_tests/HfSe2_cyclix/temp_run/HfSe2_cyclix.out +Output printed to : cyclix/HfSe2_cyclix/temp_run/HfSe2_cyclix.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 88 @@ -82,46 +83,46 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 7.43 0.03 7.35 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 645.05 MB -Estimated memory per processor : 13.44 MB +Estimated memory per processor : 2.69 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5361415354E+01 7.051E-02 3.191 -2 -9.5373880658E+01 5.147E-02 1.007 -3 -9.5375183221E+01 2.538E-02 0.985 -4 -9.5375736528E+01 1.398E-02 0.990 -5 -9.5375755589E+01 1.217E-02 0.944 -6 -9.5375791848E+01 1.754E-03 0.956 -7 -9.5375795781E+01 6.424E-04 0.914 -8 -9.5375797126E+01 4.453E-04 0.913 -9 -9.5375797236E+01 9.219E-05 0.894 -10 -9.5375797243E+01 2.881E-05 0.836 -11 -9.5375797272E+01 8.927E-06 0.828 -12 -9.5375797248E+01 4.848E-06 0.783 -13 -9.5375797270E+01 1.622E-06 0.765 -14 -9.5375797261E+01 7.923E-07 0.751 +1 -9.5361415372E+01 7.051E-02 1.165 +2 -9.5373880650E+01 5.147E-02 0.466 +3 -9.5375183225E+01 2.538E-02 0.425 +4 -9.5375736538E+01 1.398E-02 0.387 +5 -9.5375755587E+01 1.217E-02 0.356 +6 -9.5375791849E+01 1.753E-03 0.368 +7 -9.5375795782E+01 6.424E-04 0.350 +8 -9.5375797126E+01 4.452E-04 0.358 +9 -9.5375797236E+01 9.218E-05 0.375 +10 -9.5375797244E+01 2.879E-05 0.311 +11 -9.5375797272E+01 8.911E-06 0.396 +12 -9.5375797248E+01 4.857E-06 0.286 +13 -9.5375797269E+01 1.632E-06 0.285 +14 -9.5375797260E+01 7.894E-07 0.277 Total number of SCF: 14 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5375797261E+01 (Ha/atom) -Total free energy : -5.7225478357E+02 (Ha) -Band structure energy : -1.1561810087E+02 (Ha) -Exchange correlation energy : -1.1343126834E+02 (Ha) +Free energy per atom : -9.5375797260E+01 (Ha/atom) +Total free energy : -5.7225478356E+02 (Ha) +Band structure energy : -1.1561809960E+02 (Ha) +Exchange correlation energy : -1.1343126832E+02 (Ha) Self and correction energy : -5.5024909648E+02 (Ha) --Entropy*kb*T : -3.6409159652E-05 (Ha) -Fermi level : -1.9972690925E-01 (Ha) -RMS force : 1.4227479002E-02 (Ha/Bohr) -Maximum force : 2.1545123873E-02 (Ha/Bohr) -Time for force calculation : 0.212 (sec) -Maximum stress : 1.6263352817E+01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.5972906984E+04 (GPa) -Time for stress calculation : 0.264 (sec) +-Entropy*kb*T : -3.6409165394E-05 (Ha) +Fermi level : -1.9972689682E-01 (Ha) +RMS force : 1.4227358162E-02 (Ha/Bohr) +Maximum force : 2.1544710415E-02 (Ha/Bohr) +Time for force calculation : 0.104 (sec) +Maximum stress : 1.6263351156E+01 (Ha/Bohr) +Maximum stress equiv. to periodic : 8.9831232726E+00 (GPa) +Time for stress calculation : 0.202 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 16.144 sec +Total walltime : 7.712 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic index 0da80de8..61cea3a1 100644 --- a/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic +++ b/tests/cyclix/HfSe2_cyclix/standard/HfSe2_cyclix.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of Se: 9.3474910648 0.8334936712 0.4999887801 9.5464650969 0.6667939784 0.0000187688 9.5464650969 0.1667939784 0.5000187688 -Total free energy (Ha): -5.722547835658868E+02 +Total free energy (Ha): -5.722547835625242E+02 Atomic forces (Ha/Bohr): - -7.0244361293E-04 -1.1252933996E-04 -2.7405242383E-05 - -7.1366662078E-04 -9.2095663765E-05 -2.7175779586E-05 - 1.8468736688E-02 1.1094938164E-02 2.1794590678E-05 - 1.8221368499E-02 1.1447438507E-02 2.0587535074E-05 - -1.7223316595E-02 -1.1020235188E-02 5.0185637763E-06 - -1.7453124193E-02 -1.0603368003E-02 7.1803324412E-06 + -7.0256803056E-04 -1.1260402896E-04 -2.7434391672E-05 + -7.1377285004E-04 -9.2061469147E-05 -2.7264657631E-05 + 1.8468431833E-02 1.1094642536E-02 2.1897065144E-05 + 1.8221220133E-02 1.1447466024E-02 2.1818542254E-05 + -1.7223051607E-02 -1.1019878348E-02 5.0848237514E-06 + -1.7453086132E-02 -1.0603380889E-02 5.8986181545E-06 Stress (Ha/Bohr): - -1.6263352817E+01 + -1.6263351156E+01 Stress equiv. to all periodic (GPa): - -8.9831241903E+00 + -8.9831232726E+00 diff --git a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout index 667a650b..02e7a565 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout +++ b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:38:26 2024 * +* Start time: Wed Sep 24 20:46:01 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 40 CHEB_DEGREE: 80 CHEFSI_BOUND_FLAG: 0 @@ -48,7 +49,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC +OUTPUT_FILE: cyclix/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** @@ -59,85 +60,85 @@ Density: 1.7043857063E-01 (amu/Bohr^3), 1.9099129874E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 8 -NP_DOMAIN_PARAL: 3 4 1 -NP_DOMAIN_PHI_PARAL: 6 8 2 +NP_BAND_PARAL: 40 +NP_DOMAIN_PARAL: 2 3 1 +NP_DOMAIN_PHI_PARAL: 8 15 2 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.235542 (Bohr) Mesh spacing in y-direction : 0.00281757 (Bohr) Mesh spacing in z-direction : 0.0323327 (Bohr) -Output printed to : MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC.out +Output printed to : cyclix/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 -Pseudopotential : MoS2_cyclix_SOC/Mo_fr.psp8 +Pseudopotential : cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 7.30 0.37 7.37 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 -Pseudopotential : MoS2_cyclix_SOC/S_fr.psp8 +Pseudopotential : cyclix/MoS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 7.54 0.37 7.34 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 4.74 GB -Estimated memory per processor : 50.60 MB +Estimated memory per processor : 20.24 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.9732833554E+01 1.317E-01 38.297 -2 -3.0634809610E+01 9.448E-02 11.899 -3 -3.0859180558E+01 8.384E-02 11.699 -4 -3.0894753986E+01 5.760E-02 11.733 -5 -3.0900288806E+01 3.033E-02 11.744 -6 -3.0903675059E+01 2.105E-02 11.797 -7 -3.0904269495E+01 7.836E-03 11.666 -8 -3.0904235312E+01 4.475E-03 11.759 -9 -3.0904098249E+01 2.592E-03 11.916 -10 -3.0904043057E+01 2.118E-03 11.883 -11 -3.0903972999E+01 1.276E-03 11.800 -12 -3.0903942260E+01 9.724E-04 11.965 -13 -3.0903930070E+01 6.128E-04 17.196 -14 -3.0903911941E+01 4.737E-04 11.801 -15 -3.0903911279E+01 2.946E-04 11.860 -16 -3.0903918712E+01 1.894E-04 11.736 -17 -3.0903916051E+01 1.460E-04 11.745 -18 -3.0903918682E+01 1.048E-04 11.812 -19 -3.0903923244E+01 4.595E-05 11.709 -20 -3.0903924529E+01 2.590E-05 11.767 -21 -3.0903926291E+01 1.394E-05 11.827 -22 -3.0903925905E+01 9.432E-06 11.493 -23 -3.0903926026E+01 6.096E-06 10.958 -24 -3.0903925901E+01 3.411E-06 10.831 -25 -3.0903926088E+01 2.458E-06 10.130 -26 -3.0903926018E+01 1.208E-06 9.829 -27 -3.0903926032E+01 7.773E-07 10.398 +1 -2.9732852548E+01 1.317E-01 25.409 +2 -3.0634787285E+01 9.448E-02 7.809 +3 -3.0859207439E+01 8.384E-02 7.900 +4 -3.0894771159E+01 5.763E-02 7.839 +5 -3.0900280633E+01 3.033E-02 7.883 +6 -3.0903675124E+01 2.106E-02 7.978 +7 -3.0904275071E+01 7.851E-03 7.777 +8 -3.0904238943E+01 4.474E-03 16.542 +9 -3.0904102367E+01 2.594E-03 7.779 +10 -3.0904046112E+01 2.120E-03 7.875 +11 -3.0903977844E+01 1.273E-03 7.803 +12 -3.0903941818E+01 9.710E-04 7.826 +13 -3.0903928988E+01 6.087E-04 7.797 +14 -3.0903902004E+01 4.709E-04 7.819 +15 -3.0903904316E+01 2.940E-04 7.757 +16 -3.0903918198E+01 1.888E-04 7.778 +17 -3.0903916864E+01 1.457E-04 7.832 +18 -3.0903918661E+01 1.083E-04 7.768 +19 -3.0903923088E+01 4.461E-05 7.768 +20 -3.0903924676E+01 2.678E-05 7.777 +21 -3.0903926228E+01 1.445E-05 7.867 +22 -3.0903925750E+01 9.816E-06 7.826 +23 -3.0903925856E+01 5.856E-06 7.790 +24 -3.0903925948E+01 3.144E-06 6.730 +25 -3.0903925913E+01 2.252E-06 7.023 +26 -3.0903926081E+01 1.468E-06 7.174 +27 -3.0903926007E+01 8.447E-07 6.285 Total number of SCF: 27 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0903926032E+01 (Ha/atom) -Total free energy : -9.2711778097E+01 (Ha) -Band structure energy : -2.3356396006E+01 (Ha) -Exchange correlation energy : -1.7653264023E+01 (Ha) +Free energy per atom : -3.0903926007E+01 (Ha/atom) +Total free energy : -9.2711778020E+01 (Ha) +Band structure energy : -2.3356314607E+01 (Ha) +Exchange correlation energy : -1.7653264634E+01 (Ha) Self and correction energy : -1.6423276535E+02 (Ha) --Entropy*kb*T : -4.9201608775E-11 (Ha) -Fermi level : -2.2630069674E-01 (Ha) -RMS force : 1.3464559037E-01 (Ha/Bohr) -Maximum force : 1.7281605815E-01 (Ha/Bohr) -Time for force calculation : 0.929 (sec) -Maximum stress : 8.2451400172E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1093095169E+03 (GPa) -Time for stress calculation : 0.947 (sec) +-Entropy*kb*T : -4.8850008487E-11 (Ha) +Fermi level : -2.2629013967E-01 (Ha) +RMS force : 1.3464820143E-01 (Ha/Bohr) +Maximum force : 1.7281962716E-01 (Ha/Bohr) +Time for force calculation : 0.790 (sec) +Maximum stress : 8.2451689143E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0897151748E+01 (GPa) +Time for stress calculation : 1.277 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 351.816 sec +Total walltime : 245.251 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic index 353ae356..e523875b 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic +++ b/tests/cyclix/MoS2_cyclix_SOC/high_accuracy/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.271177809652019E+01 +Total free energy (Ha): -9.271177802040941E+01 Atomic forces (Ha/Bohr): - 7.5706139027E-02 6.1393815955E-02 -1.4270518502E-01 - -6.8992645385E-02 -7.1851819433E-02 7.1962379099E-02 - 8.1415901207E-02 9.0227112689E-03 7.0742805917E-02 + 7.5705989178E-02 6.1395858705E-02 -1.4270870775E-01 + -6.8995108101E-02 -7.1853207407E-02 7.1963776632E-02 + 8.1415782809E-02 9.0221304097E-03 7.0744931123E-02 Stress (Ha/Bohr): - -8.2451400172E+00 + -8.2451689143E+00 Stress equiv. to all periodic (GPa): - -3.0897043462E+01 + -3.0897151748E+01 diff --git a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout index 0f968ca9..9a97bbce 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout +++ b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:29:36 2024 * +* Start time: Tue Sep 23 11:47:18 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 40 CHEB_DEGREE: 70 CHEFSI_BOUND_FLAG: 0 @@ -48,7 +49,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC +OUTPUT_FILE: cyclix/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** @@ -59,83 +60,83 @@ Density: 1.7043857063E-01 (amu/Bohr^3), 1.9099129874E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 8 +NP_BAND_PARAL: 40 NP_DOMAIN_PARAL: 2 3 1 -NP_DOMAIN_PHI_PARAL: 6 8 1 +NP_DOMAIN_PHI_PARAL: 8 15 2 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.351927 (Bohr) Mesh spacing in y-direction : 0.0042169 (Bohr) Mesh spacing in z-direction : 0.0478524 (Bohr) -Output printed to : cyclix_tests/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC.out +Output printed to : cyclix/MoS2_cyclix_SOC/temp_run/MoS2_cyclix_SOC.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 26 Atom type 1 (valence electrons) : Mo 14 -Pseudopotential : cyclix_tests/MoS2_cyclix_SOC/Mo_fr.psp8 +Pseudopotential : cyclix/MoS2_cyclix_SOC/Mo_fr.psp8 Atomic mass : 95.95 Pseudocharge radii of atom type 1 : 8.09 0.38 7.61 (x, y, z dir) Number of atoms of type 1 : 1 Atom type 2 (valence electrons) : S 6 -Pseudopotential : cyclix_tests/MoS2_cyclix_SOC/S_fr.psp8 +Pseudopotential : cyclix/MoS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 7.39 0.38 7.37 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.44 GB -Estimated memory per processor : 30.70 MB +Estimated memory per processor : 6.14 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.0560203103E+01 1.259E-01 19.633 -2 -3.0859118974E+01 8.782E-02 6.507 -3 -3.0896446645E+01 4.895E-02 6.408 -4 -3.0900447385E+01 2.275E-02 6.403 -5 -3.0901093201E+01 9.127E-03 6.564 -6 -3.0901194780E+01 4.836E-03 6.523 -7 -3.0901126828E+01 2.149E-03 6.529 -8 -3.0901106012E+01 1.578E-03 6.597 -9 -3.0901049440E+01 1.001E-03 6.454 -10 -3.0901047494E+01 7.233E-04 6.584 -11 -3.0901040648E+01 4.837E-04 6.649 -12 -3.0901049541E+01 3.303E-04 6.484 -13 -3.0901056283E+01 1.930E-04 6.532 -14 -3.0901063815E+01 1.019E-04 6.466 -15 -3.0901063006E+01 7.747E-05 6.456 -16 -3.0901068632E+01 3.372E-05 6.444 -17 -3.0901067830E+01 2.364E-05 6.543 -18 -3.0901068534E+01 1.491E-05 6.294 -19 -3.0901068682E+01 8.939E-06 5.373 -20 -3.0901068874E+01 7.088E-06 5.393 -21 -3.0901068918E+01 4.714E-06 5.872 -22 -3.0901068849E+01 3.014E-06 5.404 -23 -3.0901068848E+01 1.861E-06 4.957 -24 -3.0901068899E+01 1.177E-06 5.068 -25 -3.0901068936E+01 6.935E-07 5.137 +1 -3.0560248539E+01 1.259E-01 9.495 +2 -3.0859138861E+01 8.782E-02 3.076 +3 -3.0896449301E+01 4.895E-02 3.022 +4 -3.0900447900E+01 2.275E-02 3.027 +5 -3.0901091605E+01 9.123E-03 3.041 +6 -3.0901195281E+01 4.835E-03 3.046 +7 -3.0901127438E+01 2.148E-03 3.155 +8 -3.0901106288E+01 1.579E-03 3.081 +9 -3.0901052643E+01 1.002E-03 3.039 +10 -3.0901047605E+01 7.230E-04 3.035 +11 -3.0901038901E+01 4.826E-04 3.065 +12 -3.0901048296E+01 3.283E-04 3.055 +13 -3.0901056992E+01 1.941E-04 3.059 +14 -3.0901064154E+01 1.014E-04 3.062 +15 -3.0901063250E+01 7.857E-05 3.078 +16 -3.0901068354E+01 3.563E-05 3.049 +17 -3.0901067812E+01 2.435E-05 3.070 +18 -3.0901068480E+01 1.604E-05 3.087 +19 -3.0901068757E+01 9.404E-06 2.645 +20 -3.0901068785E+01 7.588E-06 2.622 +21 -3.0901068955E+01 4.132E-06 2.654 +22 -3.0901068854E+01 2.680E-06 2.522 +23 -3.0901068967E+01 1.906E-06 2.441 +24 -3.0901068851E+01 1.257E-06 2.537 +25 -3.0901068866E+01 9.250E-07 2.539 Total number of SCF: 25 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.0901068936E+01 (Ha/atom) -Total free energy : -9.2703206808E+01 (Ha) -Band structure energy : -2.3354331992E+01 (Ha) -Exchange correlation energy : -1.7653180206E+01 (Ha) +Free energy per atom : -3.0901068866E+01 (Ha/atom) +Total free energy : -9.2703206598E+01 (Ha) +Band structure energy : -2.3354048796E+01 (Ha) +Exchange correlation energy : -1.7653181519E+01 (Ha) Self and correction energy : -1.6423044860E+02 (Ha) --Entropy*kb*T : -5.1479746402E-10 (Ha) -Fermi level : -1.6774235806E-01 (Ha) -RMS force : 1.3452941286E-01 (Ha/Bohr) -Maximum force : 1.7277330869E-01 (Ha/Bohr) -Time for force calculation : 0.884 (sec) -Maximum stress : 8.2517298442E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.1157907830E+03 (GPa) -Time for stress calculation : 1.058 (sec) +-Entropy*kb*T : -5.1474339453E-10 (Ha) +Fermi level : -1.6773122236E-01 (Ha) +RMS force : 1.3453032760E-01 (Ha/Bohr) +Maximum force : 1.7277486950E-01 (Ha/Bohr) +Time for force calculation : 0.407 (sec) +Maximum stress : 8.2517355954E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 3.0921759097E+01 (GPa) +Time for stress calculation : 0.791 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 172.922 sec +Total walltime : 87.155 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic index 14ffffaa..3a417098 100644 --- a/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic +++ b/tests/cyclix/MoS2_cyclix_SOC/standard/MoS2_cyclix_SOC.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of Mo: Fractional coordinates of S: 1.2975698713 0.6666666667 0.6666666667 1.4952650135 0.6666666667 0.6666666667 -Total free energy (Ha): -9.270320680812907E+01 +Total free energy (Ha): -9.270320659842757E+01 Atomic forces (Ha/Bohr): - 7.6276936383E-02 6.1265444245E-02 -1.4240432056E-01 - -6.8838965199E-02 -7.1695585516E-02 7.1799044580E-02 - 8.1481174682E-02 9.1203592383E-03 7.0605275975E-02 + 7.6279536661E-02 6.1265676947E-02 -1.4240472129E-01 + -6.8838493783E-02 -7.1695771048E-02 7.1799657833E-02 + 8.1482583488E-02 9.1210501519E-03 7.0605063452E-02 Stress (Ha/Bohr): - -8.2517298442E+00 + -8.2517355954E+00 Stress equiv. to all periodic (GPa): - -3.0921737545E+01 + -3.0921759097E+01 diff --git a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout index d8ae79fc..170a4510 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout +++ b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:32:27 2024 * +* Start time: Wed Sep 24 20:39:53 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 1 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 24 CHEB_DEGREE: 100 CHEFSI_BOUND_FLAG: 0 @@ -47,7 +48,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin +OUTPUT_FILE: cyclix/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** @@ -59,17 +60,17 @@ Density: 1.1801764804E-01 (amu/Bohr^3), 1.3224907831E+00 (g/cc) NP_SPIN_PARAL: 2 NP_KPOINT_PARAL: 1 NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 2 1 1 -NP_DOMAIN_PHI_PARAL: 12 2 4 +NP_DOMAIN_PARAL: 5 1 1 +NP_DOMAIN_PHI_PARAL: 16 3 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.120106 (Bohr) Mesh spacing in y-direction : 0.00228479 (Bohr) Mesh spacing in z-direction : 0.0603356 (Bohr) -Output printed to : NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin.out +Output printed to : cyclix/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 32 @@ -84,50 +85,51 @@ Atomic mass : 35.4515 Pseudocharge radii of atom type 2 : 6.61 0.16 6.52 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.77 GB -Estimated memory per processor : 40.24 MB +Estimated memory per processor : 16.09 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2910924269E+01 2.0000E+00 1.129E-01 14.338 -2 -6.2929928854E+01 2.0000E+00 1.068E-01 5.571 -3 -6.2948641552E+01 2.0000E+00 3.387E-02 5.471 -4 -6.2950081701E+01 2.0000E+00 2.551E-02 5.361 -5 -6.2950691908E+01 2.0000E+00 2.235E-02 5.433 -6 -6.2951196643E+01 2.0000E+00 1.323E-02 4.950 -7 -6.2951312891E+01 2.0000E+00 3.505E-03 4.893 -8 -6.2951340596E+01 2.0000E+00 1.417E-03 4.702 -9 -6.2951343762E+01 2.0000E+00 8.493E-04 4.575 -10 -6.2951345244E+01 2.0000E+00 4.275E-04 4.407 -11 -6.2951345330E+01 2.0000E+00 8.725E-05 3.951 -12 -6.2951345380E+01 2.0000E+00 5.428E-05 3.677 -13 -6.2951345340E+01 2.0000E+00 1.441E-05 3.596 -14 -6.2951345401E+01 2.0000E+00 9.820E-06 3.404 -15 -6.2951345313E+01 2.0000E+00 5.107E-06 3.355 -16 -6.2951345320E+01 2.0000E+00 2.450E-06 3.149 -17 -6.2951345323E+01 2.0000E+00 1.309E-06 3.198 -18 -6.2951345369E+01 2.0000E+00 5.081E-07 3.176 +1 -6.2910933572E+01 2.0000E+00 1.129E-01 11.459 +2 -6.2929933907E+01 2.0000E+00 1.068E-01 4.068 +3 -6.2948641455E+01 2.0000E+00 3.387E-02 3.872 +4 -6.2950081741E+01 2.0000E+00 2.551E-02 3.770 +5 -6.2950692063E+01 2.0000E+00 2.235E-02 3.851 +6 -6.2951196689E+01 2.0000E+00 1.323E-02 3.542 +7 -6.2951312896E+01 2.0000E+00 3.505E-03 3.587 +8 -6.2951340597E+01 2.0000E+00 1.417E-03 3.366 +9 -6.2951343761E+01 2.0000E+00 8.497E-04 3.269 +10 -6.2951345244E+01 2.0000E+00 4.281E-04 3.189 +11 -6.2951345329E+01 2.0000E+00 8.728E-05 2.861 +12 -6.2951345379E+01 2.0000E+00 5.427E-05 2.720 +13 -6.2951345340E+01 2.0000E+00 1.441E-05 2.643 +14 -6.2951345401E+01 2.0000E+00 9.815E-06 2.526 +15 -6.2951345313E+01 2.0000E+00 5.105E-06 2.514 +16 -6.2951345320E+01 2.0000E+00 2.452E-06 2.386 +17 -6.2951345323E+01 2.0000E+00 1.310E-06 2.411 +18 -6.2951345369E+01 2.0000E+00 5.074E-07 2.380 Total number of SCF: 18 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -6.2951345369E+01 (Ha/atom) Total free energy : -1.8885403611E+02 (Ha) -Band structure energy : -3.3094848484E+01 (Ha) -Exchange correlation energy : -2.7768505398E+01 (Ha) +Band structure energy : -3.3094848682E+01 (Ha) +Exchange correlation energy : -2.7768505386E+01 (Ha) Self and correction energy : -2.6483206126E+02 (Ha) --Entropy*kb*T : -6.7058103078E-12 (Ha) -Fermi level : -2.1775059848E-01 (Ha) -RMS force : 1.0914965440E-02 (Ha/Bohr) -Maximum force : 1.9680005893E-02 (Ha/Bohr) -Time for force calculation : 0.364 (sec) -Maximum stress : 9.2703004584E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 9.4225718588E+03 (GPa) -Time for stress calculation : 0.412 (sec) +-Entropy*kb*T : -6.6630590067E-12 (Ha) +Fermi level : -2.1775729606E-01 (Ha) +Net magnetization : 1.9999999997E+00 (Bohr magneton) +RMS force : 1.0914970005E-02 (Ha/Bohr) +Maximum force : 1.9680015829E-02 (Ha/Bohr) +Time for force calculation : 0.300 (sec) +Maximum stress : 3.1174111247E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 9.5748737466E+00 (GPa) +Time for stress calculation : 0.480 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 93.502 sec +Total walltime : 75.291 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic index d8cbaba6..481b0f75 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic +++ b/tests/cyclix/NiCl2_cyclix_spin/high_accuracy/NiCl2_cyclix_spin.refstatic @@ -6,16 +6,17 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540361076246E+02 +Total free energy (Ha): -1.888540361077776E+02 Atomic forces (Ha/Bohr): - -3.8614627559E-03 6.5556562232E-04 5.1534726275E-04 - -9.1020598510E-03 3.9116250018E-04 -2.6849165841E-04 - 1.9653100283E-02 9.9867087939E-04 -2.4685560434E-04 -Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 2.0208809576E-02 - 6.4784305600E-03 - 4.9631086138E-03 + -3.8614560852E-03 6.5556830469E-04 5.1535697928E-04 + -9.1020683514E-03 3.9116146667E-04 -2.6849576071E-04 + 1.9653110147E-02 9.9867116796E-04 -2.4686121857E-04 +Net magnetization (Bohr magneton): 1.9999999997E+00 +Atomic magnetization along Z-dir within Radius 2 Bohr (Bohr magneton): + 2.0213885708E-02 + 6.6450006435E-03 + 5.0829845293E-03 Stress (Ha/Bohr): - 9.2703004584E+00 + -3.1174111247E+00 Stress equiv. to all periodic (GPa): - 2.8472970978E+01 + -9.5748737466E+00 diff --git a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout index f4ef6dec..662e7cb6 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout +++ b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:27:09 2024 * +* Start time: Wed Sep 24 14:40:09 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 1 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 24 CHEB_DEGREE: 80 CHEFSI_BOUND_FLAG: 0 @@ -47,7 +48,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin +OUTPUT_FILE: cyclix/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin *************************************************************************** Cell *************************************************************************** @@ -59,17 +60,17 @@ Density: 1.1801764804E-01 (amu/Bohr^3), 1.3224907831E+00 (g/cc) NP_SPIN_PARAL: 2 NP_KPOINT_PARAL: 1 NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 1 1 1 -NP_DOMAIN_PHI_PARAL: 8 2 3 +NP_DOMAIN_PARAL: 5 1 1 +NP_DOMAIN_PHI_PARAL: 16 3 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.15992 (Bohr) Mesh spacing in y-direction : 0.00306497 (Bohr) Mesh spacing in z-direction : 0.0807307 (Bohr) -Output printed to : cyclix_tests/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin.out +Output printed to : cyclix/NiCl2_cyclix_spin/temp_run/NiCl2_cyclix_spin.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 32 @@ -84,49 +85,50 @@ Atomic mass : 35.4515 Pseudocharge radii of atom type 2 : 6.88 0.16 6.78 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 1.58 GB -Estimated memory per processor : 33.72 MB +Estimated memory per processor : 6.74 MB ======================================================================================== Self Consistent Field (SCF#1) ======================================================================================== Iteration Free Energy (Ha/atom) Magnetization SCF Error Timing (sec) -1 -6.2925840757E+01 2.0000E+00 8.703E-02 11.512 -2 -6.2940311318E+01 2.0000E+00 6.472E-02 4.425 -3 -6.2950139476E+01 2.0000E+00 2.697E-02 4.298 -4 -6.2950691311E+01 2.0000E+00 2.132E-02 4.194 -5 -6.2951012896E+01 2.0000E+00 1.317E-02 4.109 -6 -6.2951277387E+01 2.0000E+00 7.085E-03 3.934 -7 -6.2951324559E+01 2.0000E+00 2.446E-03 3.536 -8 -6.2951335819E+01 2.0000E+00 7.824E-04 3.779 -9 -6.2951336751E+01 2.0000E+00 4.036E-04 3.484 -10 -6.2951337049E+01 2.0000E+00 1.397E-04 3.166 -11 -6.2951337206E+01 2.0000E+00 5.253E-05 3.253 -12 -6.2951337070E+01 2.0000E+00 2.717E-05 3.022 -13 -6.2951337220E+01 2.0000E+00 1.465E-05 3.123 -14 -6.2951337089E+01 2.0000E+00 6.975E-06 2.811 -15 -6.2951337090E+01 2.0000E+00 3.112E-06 2.733 -16 -6.2951337097E+01 2.0000E+00 1.182E-06 2.744 -17 -6.2951337143E+01 2.0000E+00 6.327E-07 2.608 +1 -6.2925836966E+01 2.0000E+00 8.702E-02 9.986 +2 -6.2940313050E+01 2.0000E+00 6.470E-02 3.279 +3 -6.2950139485E+01 2.0000E+00 2.697E-02 3.200 +4 -6.2950691297E+01 2.0000E+00 2.132E-02 3.165 +5 -6.2951012804E+01 2.0000E+00 1.317E-02 3.184 +6 -6.2951277378E+01 2.0000E+00 7.087E-03 2.944 +7 -6.2951324556E+01 2.0000E+00 2.446E-03 2.651 +8 -6.2951335819E+01 2.0000E+00 7.822E-04 2.839 +9 -6.2951336750E+01 2.0000E+00 4.035E-04 2.666 +10 -6.2951337048E+01 2.0000E+00 1.398E-04 2.400 +11 -6.2951337205E+01 2.0000E+00 5.257E-05 2.478 +12 -6.2951337065E+01 2.0000E+00 2.730E-05 2.334 +13 -6.2951337219E+01 2.0000E+00 1.479E-05 2.409 +14 -6.2951337087E+01 2.0000E+00 6.977E-06 2.143 +15 -6.2951337087E+01 2.0000E+00 3.125E-06 2.110 +16 -6.2951337094E+01 2.0000E+00 1.180E-06 2.114 +17 -6.2951337131E+01 2.0000E+00 6.324E-07 1.975 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -6.2951337143E+01 (Ha/atom) -Total free energy : -1.8885401143E+02 (Ha) -Band structure energy : -3.3094820853E+01 (Ha) -Exchange correlation energy : -2.7768520427E+01 (Ha) +Free energy per atom : -6.2951337131E+01 (Ha/atom) +Total free energy : -1.8885401139E+02 (Ha) +Band structure energy : -3.3094823685E+01 (Ha) +Exchange correlation energy : -2.7768520758E+01 (Ha) Self and correction energy : -2.6483206584E+02 (Ha) --Entropy*kb*T : -9.2311860361E-12 (Ha) -Fermi level : -2.2567540575E-01 (Ha) -RMS force : 1.0916336112E-02 (Ha/Bohr) -Maximum force : 1.9680882182E-02 (Ha/Bohr) -Time for force calculation : 0.413 (sec) -Maximum stress : 1.3030287192E+23 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.3244319098E+26 (GPa) -Time for stress calculation : 0.487 (sec) +-Entropy*kb*T : -9.2225274342E-12 (Ha) +Fermi level : -2.2567449848E-01 (Ha) +Net magnetization : 1.9999999996E+00 (Bohr magneton) +RMS force : 1.0916327163E-02 (Ha/Bohr) +Maximum force : 1.9680682813E-02 (Ha/Bohr) +Time for force calculation : 0.479 (sec) +Maximum stress : 3.1175176280E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 9.5752008626E+00 (GPa) +Time for stress calculation : 0.957 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 71.717 sec +Total walltime : 63.248 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic index 67c90517..1fbea117 100644 --- a/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic +++ b/tests/cyclix/NiCl2_cyclix_spin/standard/NiCl2_cyclix_spin.refstatic @@ -6,16 +6,17 @@ Fractional coordinates of Ni: Fractional coordinates of Cl: 1.7341665327 0.3333333333 0.3333333333 1.9050239348 0.6666666667 0.6666666667 -Total free energy (Ha): -1.888540114287345E+02 +Total free energy (Ha): -1.888540113942327E+02 Atomic forces (Ha/Bohr): - -3.8630002369E-03 6.5641196487E-04 5.1544416964E-04 - -9.1036113858E-03 3.9144807068E-04 -2.6910429524E-04 - 1.9654019703E-02 9.9797275740E-04 -2.4633987441E-04 -Atomic magnetization along Z-dir within Radius 2 Bohr: (Bohr magneton) - 1.9348327798E-02 - 6.6873594714E-03 - 5.2013936544E-03 + -3.8632028739E-03 6.5651994586E-04 5.1539405247E-04 + -9.1035747655E-03 3.9146044563E-04 -2.6907362981E-04 + 1.9653824680E-02 9.9788660689E-04 -2.4632042265E-04 +Net magnetization (Bohr magneton): 1.9999999996E+00 +Atomic magnetization along Z-dir within Radius 2 Bohr (Bohr magneton): + 1.9293387342E-02 + 6.3576364530E-03 + 4.8286185553E-03 Stress (Ha/Bohr): - -1.3030287192E+23 + -3.1175176280E+00 Stress equiv. to all periodic (GPa): - -4.0021463243E+23 + -9.5752008626E+00 diff --git a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout index 15c683ab..280bebd8 100644 --- a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout +++ b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:34:01 2024 * +* Start time: Wed Sep 24 20:41:11 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 72 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC +OUTPUT_FILE: cyclix/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** @@ -56,75 +57,75 @@ Density: 2.6371868384E-01 (amu/Bohr^3), 2.9551980954E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 4 1 1 -NP_DOMAIN_PHI_PARAL: 12 4 2 +NP_BAND_PARAL: 72 +NP_DOMAIN_PARAL: 3 1 1 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.120293 (Bohr) Mesh spacing in y-direction : 0.00103172 (Bohr) Mesh spacing in z-direction : 0.120415 (Bohr) -Output printed to : WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC.out +Output printed to : cyclix/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 52 Atom type 1 (valence electrons) : W 14 -Pseudopotential : WS2_cyclix_SOC/W_fr.psp8 +Pseudopotential : cyclix/WS2_cyclix_SOC/W_fr.psp8 Atomic mass : 183.84 Pseudocharge radii of atom type 1 : 6.62 0.06 6.62 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : S 6 -Pseudopotential : WS2_cyclix_SOC/S_fr.psp8 +Pseudopotential : cyclix/WS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 6.50 0.05 6.50 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 8.59 GB -Estimated memory per processor : 91.65 MB +Estimated memory per processor : 36.66 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2636341106E+01 6.439E-02 49.753 -2 -3.2674316881E+01 4.118E-02 13.256 -3 -3.2680575263E+01 3.265E-02 13.265 -4 -3.2682043212E+01 1.386E-02 13.249 -5 -3.2682278113E+01 7.614E-03 13.101 -6 -3.2682375741E+01 5.167E-03 12.952 -7 -3.2682395923E+01 3.202E-03 12.965 -8 -3.2682412348E+01 1.503E-03 12.807 -9 -3.2682413809E+01 7.146E-04 15.297 -10 -3.2682415705E+01 1.738E-04 12.623 -11 -3.2682415768E+01 1.552E-04 12.691 -12 -3.2682416008E+01 5.209E-05 12.534 -13 -3.2682415978E+01 2.078E-05 12.509 -14 -3.2682416011E+01 1.258E-05 12.438 -15 -3.2682415854E+01 4.792E-06 12.467 -16 -3.2682415812E+01 1.545E-06 12.178 -17 -3.2682415904E+01 5.546E-07 12.139 +1 -3.2636343270E+01 6.439E-02 53.305 +2 -3.2674317297E+01 4.118E-02 17.524 +3 -3.2680575364E+01 3.265E-02 14.746 +4 -3.2682043233E+01 1.386E-02 13.823 +5 -3.2682278118E+01 7.613E-03 13.841 +6 -3.2682375743E+01 5.166E-03 13.753 +7 -3.2682395924E+01 3.202E-03 13.672 +8 -3.2682412348E+01 1.502E-03 13.576 +9 -3.2682413809E+01 7.146E-04 13.635 +10 -3.2682415705E+01 1.738E-04 13.466 +11 -3.2682415768E+01 1.552E-04 13.485 +12 -3.2682416008E+01 5.208E-05 13.411 +13 -3.2682415978E+01 2.078E-05 13.363 +14 -3.2682416011E+01 1.257E-05 13.332 +15 -3.2682415855E+01 4.792E-06 13.198 +16 -3.2682415811E+01 1.547E-06 13.191 +17 -3.2682415904E+01 5.549E-07 13.146 Total number of SCF: 17 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -3.2682415904E+01 (Ha/atom) -Total free energy : -1.9609449542E+02 (Ha) -Band structure energy : -4.6711997678E+01 (Ha) -Exchange correlation energy : -4.6034006700E+01 (Ha) +Total free energy : -1.9609449543E+02 (Ha) +Band structure energy : -4.6711997487E+01 (Ha) +Exchange correlation energy : -4.6034006703E+01 (Ha) Self and correction energy : -3.5434326045E+02 (Ha) --Entropy*kb*T : -3.1456620840E-10 (Ha) -Fermi level : -1.5365354536E-01 (Ha) -RMS force : 1.0617056099E-02 (Ha/Bohr) -Maximum force : 1.1836929944E-02 (Ha/Bohr) -Time for force calculation : 0.667 (sec) -Maximum stress : 5.6865550758E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5855806578E+03 (GPa) -Time for stress calculation : 0.520 (sec) +-Entropy*kb*T : -3.1454782356E-10 (Ha) +Fermi level : -1.5365360326E-01 (Ha) +RMS force : 1.0617059795E-02 (Ha/Bohr) +Maximum force : 1.1836935097E-02 (Ha/Bohr) +Time for force calculation : 0.801 (sec) +Maximum stress : 5.6865551164E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 7.6517499866E+00 (GPa) +Time for stress calculation : 0.666 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 261.847 sec +Total walltime : 280.796 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic index 75f64f77..378879f8 100644 --- a/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic +++ b/tests/cyclix/WS2_cyclix_SOC/high_accuracy/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960944954249964E+02 +Total free energy (Ha): -1.960944954259194E+02 Atomic forces (Ha/Bohr): - -1.0867636618E-03 8.2398090248E-03 1.0074562691E-06 - -1.4347133107E-03 8.1859624764E-03 -8.6971773598E-07 - 1.1478242000E-02 -2.8607063078E-03 -9.8452152679E-08 - 1.1602822950E-02 -2.3425221646E-03 -2.9989816095E-08 - -1.0436635392E-02 -5.3078806014E-03 1.4955552382E-07 - -1.0185582941E-02 -5.7678418934E-03 -1.5885208816E-07 + -1.0867620939E-03 8.2398070684E-03 1.0097171098E-06 + -1.4347128763E-03 8.1859633044E-03 -8.7283182684E-07 + 1.1478252448E-02 -2.8606995985E-03 -9.9242619708E-08 + 1.1602826706E-02 -2.3425296014E-03 -2.9551385876E-08 + -1.0436644467E-02 -5.3078706373E-03 1.4964775835E-07 + -1.0185584915E-02 -5.7678512659E-03 -1.5773903576E-07 Stress (Ha/Bohr): - -5.6865550758E+00 + -5.6865551164E+00 Stress equiv. to all periodic (GPa): - -7.6517499318E+00 + -7.6517499866E+00 diff --git a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout index 35bcb1e2..a44e1fab 100644 --- a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout +++ b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:28:23 2024 * +* Start time: Tue Sep 23 11:46:21 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 72 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC +OUTPUT_FILE: cyclix/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC *************************************************************************** Cell *************************************************************************** @@ -56,75 +57,73 @@ Density: 2.6371868384E-01 (amu/Bohr^3), 2.9551980954E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 2 1 1 -NP_DOMAIN_PHI_PARAL: 8 3 2 +NP_BAND_PARAL: 72 +NP_DOMAIN_PARAL: 3 1 1 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.221873 (Bohr) Mesh spacing in y-direction : 0.00190978 (Bohr) Mesh spacing in z-direction : 0.22299 (Bohr) -Output printed to : cyclix_tests/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC.out +Output printed to : cyclix/WS2_cyclix_SOC/temp_run/WS2_cyclix_SOC.out Total number of atom types : 2 Total number of atoms : 6 Total number of electrons : 52 Atom type 1 (valence electrons) : W 14 -Pseudopotential : cyclix_tests/WS2_cyclix_SOC/W_fr.psp8 +Pseudopotential : cyclix/WS2_cyclix_SOC/W_fr.psp8 Atomic mass : 183.84 Pseudocharge radii of atom type 1 : 6.88 0.06 6.91 (x, y, z dir) Number of atoms of type 1 : 2 Atom type 2 (valence electrons) : S 6 -Pseudopotential : cyclix_tests/WS2_cyclix_SOC/S_fr.psp8 +Pseudopotential : cyclix/WS2_cyclix_SOC/S_fr.psp8 Atomic mass : 32.0675 Pseudocharge radii of atom type 2 : 6.88 0.06 6.91 (x, y, z dir) Number of atoms of type 2 : 4 Estimated total memory usage : 1.36 GB -Estimated memory per processor : 29.09 MB +Estimated memory per processor : 5.82 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2677189053E+01 3.588E-02 13.159 -2 -3.2681591434E+01 2.011E-02 3.467 -3 -3.2682058578E+01 2.265E-02 3.454 -4 -3.2682404215E+01 1.134E-02 3.413 -5 -3.2682490908E+01 2.852E-03 3.420 -6 -3.2682516234E+01 1.439E-03 3.414 -7 -3.2682521711E+01 6.121E-04 3.373 -8 -3.2682522259E+01 4.035E-04 3.366 -9 -3.2682522297E+01 9.476E-05 3.343 -10 -3.2682522542E+01 4.684E-05 3.326 -11 -3.2682522362E+01 1.816E-05 3.311 -12 -3.2682522521E+01 1.635E-05 3.305 -13 -3.2682522493E+01 7.761E-06 3.277 -14 -3.2682522428E+01 2.302E-06 3.240 -15 -3.2682522361E+01 1.458E-06 3.235 -16 -3.2682522398E+01 1.001E-06 3.643 -17 -3.2682522384E+01 9.772E-07 3.208 -Total number of SCF: 17 +1 -3.2677189083E+01 3.588E-02 8.802 +2 -3.2681591442E+01 2.011E-02 3.680 +3 -3.2682058480E+01 2.265E-02 3.348 +4 -3.2682404196E+01 1.134E-02 3.086 +5 -3.2682491035E+01 2.849E-03 3.316 +6 -3.2682516206E+01 1.443E-03 2.543 +7 -3.2682521666E+01 6.143E-04 2.404 +8 -3.2682522279E+01 3.935E-04 2.244 +9 -3.2682522291E+01 1.032E-04 2.246 +10 -3.2682522537E+01 4.774E-05 2.217 +11 -3.2682522367E+01 1.809E-05 2.221 +12 -3.2682522497E+01 1.631E-05 2.225 +13 -3.2682522479E+01 7.785E-06 2.197 +14 -3.2682522413E+01 1.949E-06 2.188 +15 -3.2682522482E+01 9.502E-07 2.194 +Total number of SCF: 15 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2682522384E+01 (Ha/atom) -Total free energy : -1.9609513431E+02 (Ha) -Band structure energy : -4.6711778977E+01 (Ha) -Exchange correlation energy : -4.6033907018E+01 (Ha) +Free energy per atom : -3.2682522482E+01 (Ha/atom) +Total free energy : -1.9609513489E+02 (Ha) +Band structure energy : -4.6711762750E+01 (Ha) +Exchange correlation energy : -4.6033906199E+01 (Ha) Self and correction energy : -3.5434294479E+02 (Ha) --Entropy*kb*T : -6.5324965761E-11 (Ha) -Fermi level : -1.5529386067E-01 (Ha) -RMS force : 1.0631736851E-02 (Ha/Bohr) -Maximum force : 1.1854502241E-02 (Ha/Bohr) -Time for force calculation : 0.325 (sec) -Maximum stress : 5.6777108530E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.5768934792E+03 (GPa) -Time for stress calculation : 0.346 (sec) +-Entropy*kb*T : -6.5348880773E-11 (Ha) +Fermi level : -1.5529319794E-01 (Ha) +RMS force : 1.0629657028E-02 (Ha/Bohr) +Maximum force : 1.1852146646E-02 (Ha/Bohr) +Time for force calculation : 0.190 (sec) +Maximum stress : 5.6777347306E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 7.6398813973E+00 (GPa) +Time for stress calculation : 0.260 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 68.942 sec +Total walltime : 47.163 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic index bc7fb723..4f2900e4 100644 --- a/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic +++ b/tests/cyclix/WS2_cyclix_SOC/standard/WS2_cyclix_SOC.refstatic @@ -9,15 +9,15 @@ Fractional coordinates of S: 3.7793553075 0.8333330000 0.5000000000 3.9780967925 0.3333330000 0.0000000000 3.9780967925 0.8333330000 0.5000000000 -Total free energy (Ha): -1.960951343058089E+02 +Total free energy (Ha): -1.960951348926910E+02 Atomic forces (Ha/Bohr): - -1.0438304467E-03 8.2714117114E-03 2.7589325335E-08 - -1.4731405888E-03 8.1534159101E-03 -1.5769897203E-08 - 1.1504313512E-02 -2.8569338347E-03 -4.7546025190E-07 - 1.1620146540E-02 -2.3455100761E-03 5.0082981016E-07 - -1.0499643707E-02 -5.3123144984E-03 4.5337508081E-07 - -1.0171489435E-02 -5.7671288092E-03 -4.9056406720E-07 + -1.0355609306E-03 8.2763537260E-03 1.5508917450E-08 + -1.4812083100E-03 8.1425430985E-03 -1.2093125165E-07 + 1.1503067103E-02 -2.8553156273E-03 -4.2156226765E-08 + 1.1617662959E-02 -2.3447431380E-03 9.7185710947E-08 + -1.0497335432E-02 -5.3139100415E-03 1.2246768664E-07 + -1.0172358756E-02 -5.7624164527E-03 -7.2074836621E-08 Stress (Ha/Bohr): - -5.6777108530E+00 + -5.6777347306E+00 Stress equiv. to all periodic (GPa): - -7.6398492678E+00 + -7.6398813973E+00 diff --git a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout index 8528072f..28fce7ba 100644 --- a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout +++ b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 15:26:58 2024 * +* Start time: Wed Sep 24 20:39:50 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 32 CHEB_DEGREE: 100 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: WSe2_cyclix/temp_run/WSe2_cyclix +OUTPUT_FILE: cyclix/WSe2_cyclix/temp_run/WSe2_cyclix *************************************************************************** Cell *************************************************************************** @@ -56,18 +57,18 @@ Density: 3.3064435589E-01 (amu/Bohr^3), 3.7051586810E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 7 -NP_BAND_PARAL: 13 +NP_BAND_PARAL: 32 NP_DOMAIN_PARAL: 1 1 1 -NP_DOMAIN_PHI_PARAL: 12 4 2 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 +Number of processors : 240 Mesh spacing in x-direction : 0.200993 (Bohr) Mesh spacing in y-direction : 0.00575383 (Bohr) Mesh spacing in z-direction : 0.101158 (Bohr) -Output printed to : WSe2_cyclix/temp_run/WSe2_cyclix.out +Output printed to : cyclix/WSe2_cyclix/temp_run/WSe2_cyclix.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 46 @@ -82,46 +83,45 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 7.03 0.35 7.08 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 5.90 GB -Estimated memory per processor : 62.98 MB +Estimated memory per processor : 25.19 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0184876021E+02 7.628E-02 26.825 -2 -1.0185077452E+02 5.183E-02 7.291 -3 -1.0185139358E+02 3.731E-02 7.259 -4 -1.0185184157E+02 1.155E-02 7.201 -5 -1.0185181078E+02 1.297E-02 7.318 -6 -1.0185187474E+02 4.088E-03 7.281 -7 -1.0185188005E+02 6.071E-04 7.271 -8 -1.0185188070E+02 9.839E-05 7.033 -9 -1.0185188069E+02 3.649E-05 6.766 -10 -1.0185188068E+02 1.261E-05 6.713 -11 -1.0185188069E+02 7.102E-06 6.841 -12 -1.0185188069E+02 3.168E-06 6.583 -13 -1.0185188070E+02 1.086E-06 6.594 -14 -1.0185188070E+02 4.961E-07 6.540 -Total number of SCF: 14 +1 -1.0184858003E+02 7.855E-02 15.813 +2 -1.0185063579E+02 5.318E-02 4.350 +3 -1.0185137089E+02 3.840E-02 4.416 +4 -1.0185182775E+02 1.275E-02 4.359 +5 -1.0185180185E+02 1.373E-02 4.321 +6 -1.0185187493E+02 3.584E-03 4.415 +7 -1.0185188005E+02 6.240E-04 4.216 +8 -1.0185188070E+02 9.154E-05 4.279 +9 -1.0185188069E+02 4.215E-05 4.009 +10 -1.0185188070E+02 1.294E-05 4.036 +11 -1.0185188070E+02 6.939E-06 3.997 +12 -1.0185188069E+02 1.829E-06 3.967 +13 -1.0185188071E+02 7.915E-07 3.872 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0185188070E+02 (Ha/atom) -Total free energy : -3.0555564211E+02 (Ha) -Band structure energy : -6.1069599133E+01 (Ha) -Exchange correlation energy : -5.8907493077E+01 (Ha) +Free energy per atom : -1.0185188071E+02 (Ha/atom) +Total free energy : -3.0555564212E+02 (Ha) +Band structure energy : -6.1069601808E+01 (Ha) +Exchange correlation energy : -5.8907492477E+01 (Ha) Self and correction energy : -2.9305395850E+02 (Ha) --Entropy*kb*T : -3.4903617550E-10 (Ha) -Fermi level : -1.3870526003E-01 (Ha) -RMS force : 1.9234308010E-03 (Ha/Bohr) -Maximum force : 2.5323088723E-03 (Ha/Bohr) -Time for force calculation : 0.328 (sec) -Maximum stress : 3.3470023092E-02 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 3.2445648442E+01 (GPa) -Time for stress calculation : 0.347 (sec) +-Entropy*kb*T : -3.4896611742E-10 (Ha) +Fermi level : -1.3870558202E-01 (Ha) +RMS force : 1.9231843062E-03 (Ha/Bohr) +Maximum force : 2.5315803789E-03 (Ha/Bohr) +Time for force calculation : 0.274 (sec) +Maximum stress : 3.3496665517E-02 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.4236885743E-01 (GPa) +Time for stress calculation : 0.494 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 119.895 sec +Total walltime : 70.403 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic index b318b9e0..70fb4e11 100644 --- a/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic +++ b/tests/cyclix/WSe2_cyclix/high_accuracy/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055556421053332E+02 +Total free energy (Ha): -3.055556421227718E+02 Atomic forces (Ha/Bohr): - -1.1991196016E-04 2.0504682261E-03 -9.5617418168E-04 - 5.9600927224E-04 -5.5968803562E-04 5.2630650236E-04 - -1.9521113713E-03 -1.5546907079E-03 4.2986767933E-04 + -1.1947715536E-04 2.0506118181E-03 -9.5549639590E-04 + 5.9598097435E-04 -5.6049475317E-04 5.2579015292E-04 + -1.9512296995E-03 -1.5546557238E-03 4.2970624298E-04 Stress (Ha/Bohr): - 3.3470023092E-02 + 3.3496665517E-02 Stress equiv. to all periodic (GPa): - 1.4225562074E-01 + 1.4236885743E-01 diff --git a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout index b696f706..681ab9e3 100644 --- a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout +++ b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version August 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 16:23:16 2024 * +* Start time: Tue Sep 23 11:44:07 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac SMEARING: 0.001 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 32 CHEB_DEGREE: 100 CHEFSI_BOUND_FLAG: 0 @@ -45,7 +46,7 @@ PRINT_ATOMS: 1 PRINT_EIGEN: 0 PRINT_DENSITY: 0 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: cyclix_tests/WSe2_cyclix/temp_run/WSe2_cyclix +OUTPUT_FILE: cyclix/WSe2_cyclix/temp_run/WSe2_cyclix *************************************************************************** Cell *************************************************************************** @@ -56,18 +57,18 @@ Density: 3.3064435589E-01 (amu/Bohr^3), 3.7051586810E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 7 -NP_BAND_PARAL: 6 +NP_BAND_PARAL: 32 NP_DOMAIN_PARAL: 1 1 1 -NP_DOMAIN_PHI_PARAL: 8 3 2 +NP_DOMAIN_PHI_PARAL: 16 5 3 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.252916 (Bohr) Mesh spacing in y-direction : 0.00712379 (Bohr) Mesh spacing in z-direction : 0.125436 (Bohr) -Output printed to : cyclix_tests/WSe2_cyclix/temp_run/WSe2_cyclix.out +Output printed to : cyclix/WSe2_cyclix/temp_run/WSe2_cyclix.out Total number of atom types : 2 Total number of atoms : 3 Total number of electrons : 46 @@ -82,44 +83,45 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 7.33 0.36 7.15 (x, y, z dir) Number of atoms of type 2 : 2 Estimated total memory usage : 3.06 GB -Estimated memory per processor : 65.31 MB +Estimated memory per processor : 13.06 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0183254543E+02 7.636E-02 30.214 -2 -1.0183429942E+02 5.105E-02 8.072 -3 -1.0183502118E+02 3.742E-02 7.942 -4 -1.0183546549E+02 1.248E-02 7.947 -5 -1.0183544297E+02 1.356E-02 8.335 -6 -1.0183551626E+02 2.426E-03 8.658 -7 -1.0183552075E+02 3.899E-04 7.989 -8 -1.0183552093E+02 8.956E-05 7.600 -9 -1.0183552093E+02 2.844E-05 7.597 -10 -1.0183552094E+02 9.001E-06 7.519 -11 -1.0183552092E+02 7.583E-06 7.391 -12 -1.0183552095E+02 6.265E-07 7.394 -Total number of SCF: 12 +1 -1.0183253014E+02 7.677E-02 8.383 +2 -1.0183423510E+02 5.337E-02 2.362 +3 -1.0183502708E+02 3.701E-02 2.351 +4 -1.0183546506E+02 1.244E-02 2.286 +5 -1.0183544618E+02 1.333E-02 2.489 +6 -1.0183551638E+02 2.198E-03 2.372 +7 -1.0183552067E+02 4.333E-04 2.330 +8 -1.0183552091E+02 9.132E-05 2.146 +9 -1.0183552093E+02 3.677E-05 2.112 +10 -1.0183552093E+02 1.091E-05 2.135 +11 -1.0183552094E+02 8.705E-06 2.076 +12 -1.0183552094E+02 1.631E-06 2.059 +13 -1.0183552095E+02 5.347E-07 2.026 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== Free energy per atom : -1.0183552095E+02 (Ha/atom) Total free energy : -3.0550656284E+02 (Ha) -Band structure energy : -6.1063577862E+01 (Ha) -Exchange correlation energy : -5.8895903002E+01 (Ha) +Band structure energy : -6.1063574059E+01 (Ha) +Exchange correlation energy : -5.8895903939E+01 (Ha) Self and correction energy : -2.9306005079E+02 (Ha) --Entropy*kb*T : -3.1371023559E-11 (Ha) -Fermi level : -1.7844667191E-01 (Ha) -RMS force : 6.4467355202E-03 (Ha/Bohr) -Maximum force : 1.5322871447E-02 (Ha/Bohr) -Time for force calculation : 0.431 (sec) -Maximum stress : 5.9634580980E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.7809420810E+02 (GPa) -Time for stress calculation : 0.465 (sec) +-Entropy*kb*T : -3.1745182965E-11 (Ha) +Fermi level : -1.7845900919E-01 (Ha) +RMS force : 6.4478251529E-03 (Ha/Bohr) +Maximum force : 1.5325167211E-02 (Ha/Bohr) +Time for force calculation : 0.205 (sec) +Maximum stress : 5.9630130785E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.5344234887E+00 (GPa) +Time for stress calculation : 0.417 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 119.088 sec +Total walltime : 40.209 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refstatic b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refstatic index bf57e6ab..9d4dc69b 100644 --- a/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refstatic +++ b/tests/cyclix/WSe2_cyclix/standard/WSe2_cyclix.refstatic @@ -6,12 +6,12 @@ Fractional coordinates of W: Fractional coordinates of Se: 1.0915974792 0.3392894457 0.0000104937 1.3005058466 0.3291420709 0.0000236683 -Total free energy (Ha): -3.055065628394841E+02 +Total free energy (Ha): -3.055065628350719E+02 Atomic forces (Ha/Bohr): - -1.9615296407E-04 2.0198458000E-03 -9.3353418116E-04 - -1.4862411257E-03 -8.3882118556E-04 5.1822997532E-04 - -1.5069655083E-02 -2.7428830623E-03 4.1530420584E-04 + -1.9695251364E-04 2.0200488743E-03 -9.3524665682E-04 + -1.4870458706E-03 -8.3678690752E-04 5.1921962211E-04 + -1.5071680837E-02 -2.7444686696E-03 4.1602703471E-04 Stress (Ha/Bohr): - 5.9634580980E-01 + 5.9630130785E-01 Stress equiv. to all periodic (GPa): - 2.5346126327E+00 + 2.5344234887E+00 diff --git a/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refaimd b/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refaimd index 273a74de..906c7b17 100644 --- a/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refaimd +++ b/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refaimd @@ -16,22 +16,23 @@ :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 41.31 +:MDTM: 14.93 :TWIST: 0 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -9.5407188080E+01 +:TEN: -9.5407188078E+01 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -9.5413719629E+01 -:UEN: -9.5413718946E+01 -:TSEN: -6.8370176857E-07 +:FEN: -9.5413719627E+01 +:UEN: -9.5413718943E+01 +:TSEN: -6.8371034346E-07 :R: 2.8273678878E+02 1.2339249761E+01 7.0564837661E+00 2.8293868440E+02 6.1684428119E+00 3.6693204197E+00 @@ -59,545 +60,675 @@ 1.1953732337E-04 1.6573383039E-04 1.1208437974E-04 -3.7265073541E-04 -4.6247732902E-05 1.8534473863E-05 :F: - -4.5055352188E-04 -5.8003691279E-04 -2.5703022804E-03 - -4.4652739807E-04 -5.3688431421E-04 2.6980084662E-03 - -3.7318682583E-04 -5.2887167917E-04 -2.8086651039E-03 - -4.3811317318E-04 -4.9911844661E-04 1.7971884374E-02 - -3.3340406447E-03 -1.1304229285E-03 -5.9654432476E-03 - -1.7005361925E-04 3.4392571933E-04 3.3373611201E-03 - -1.8320182351E-03 -1.0997619757E-03 -6.4299775295E-03 - 5.8389482059E-04 1.8922423760E-04 3.2162666697E-03 - 2.1513512474E-03 1.5574773271E-03 -6.5392192644E-03 - -2.1793447021E-04 4.5511179429E-04 1.5228814243E-03 - 3.7787389434E-03 1.7441519297E-03 -5.8083923980E-03 - 6.3836958647E-04 8.8769572231E-05 1.3755977697E-03 + -4.4898277735E-04 -5.7598239254E-04 -2.5705037221E-03 + -4.4341029710E-04 -5.3951861188E-04 2.6981345254E-03 + -3.6817460335E-04 -5.2920411832E-04 -2.8091325095E-03 + -4.3637453056E-04 -4.9989276482E-04 1.7972933869E-02 + -3.3331972695E-03 -1.1259367810E-03 -5.9788471416E-03 + -1.6164732410E-04 3.3475421924E-04 3.3408707089E-03 + -1.8273723251E-03 -1.0966485399E-03 -6.4117733879E-03 + 5.8129134116E-04 1.9860827032E-04 3.2062611811E-03 + 2.1576582221E-03 1.5489063112E-03 -6.5277186977E-03 + -2.2048690586E-04 4.7247041135E-04 1.5203895041E-03 + 3.7792242486E-03 1.7464478470E-03 -5.8275934553E-03 + 6.4499465711E-04 7.4224124016E-05 1.3869791259E-03 :STRIO: -5.8568737722E-01 :STRESS: - -4.6822246989E+00 + -4.6820029665E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 0.0000000000E+00 +:TENST: -9.5407188078E+01 0.0000000000E+00 +:KENST: 6.5315488496E-03 0.0000000000E+00 +:FENST: -9.5413719627E+01 0.0000000000E+00 +:UENST: -9.5413718943E+01 0.0000000000E+00 +:TSENST: -6.8371034346E-07 0.0000000000E+00 +:AVGV: + 2.4004819024E-04 + 2.3576275838E-04 +:MAXV: + 3.0325607521E-04 + 4.4490320486E-04 :MIND: -Hf - Hf: 6.9155543841E+00 -Se - Se: 7.0545444004E+00 -Hf - Se: 4.9588125820E+00 +Hf - Hf: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +Hf - Se: 0.0000000000E+00 :MDSTEP: 2 -:MDTM: 26.75 +:MDTM: 8.82 :TWIST: 0 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -9.5407144988E+01 +:TEN: -9.5407144997E+01 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -9.5413676536E+01 -:UEN: -9.5413675828E+01 -:TSEN: -7.0802614206E-07 +:FEN: -9.5413676546E+01 +:UEN: -9.5413675838E+01 +:TSEN: -7.0802306847E-07 :R: - 2.8300840007E+02 1.5835352759E-02 7.0697428180E+00 - 2.8294149192E+02 6.1657577622E+00 3.6848453217E+00 - 2.8275675362E+02 1.2328164368E+01 1.4105188484E+01 - 2.8293108051E+02 6.1663545895E+00 1.0573211462E+01 - 2.7999104081E+02 4.0813819714E+00 7.0653374102E+00 - 2.7981966616E+02 1.0181884898E+01 3.5253659280E+00 - 2.8586450444E+02 8.3006652342E+00 1.4083607655E+01 - 2.8595849129E+02 2.0755786172E+00 3.5168096847E+00 - 2.7998025914E+02 4.0657790839E+00 9.9484513240E-03 - 2.7981229547E+02 1.0184412383E+01 1.0578829776E+01 - 2.8586283619E+02 8.3328130353E+00 7.0659917060E+00 - 2.8593548926E+02 2.0774062939E+00 1.0586478268E+01 + 2.8300840009E+02 1.5835424124E-02 7.0697428344E+00 + 2.8294149196E+02 6.1657577308E+00 3.6848453447E+00 + 2.8275675370E+02 1.2328164349E+01 1.4105188468E+01 + 2.8293108052E+02 6.1663545785E+00 1.0573211457E+01 + 2.7999104084E+02 4.0813820877E+00 7.0653371042E+00 + 2.7981966635E+02 1.0181884681E+01 3.5253660072E+00 + 2.8586450456E+02 8.3006652825E+00 1.4083608046E+01 + 2.8595849122E+02 2.0755788322E+00 3.5168094309E+00 + 2.7998025928E+02 4.0657788682E+00 9.9487385288E-03 + 2.7981229539E+02 1.0184412799E+01 1.0578829708E+01 + 2.8586283621E+02 8.3328131090E+00 7.0659912628E+00 + 2.8593548938E+02 2.0774059431E+00 1.0586478540E+01 :V: - 2.9851692930E-05 2.5574504339E-04 1.6035261562E-04 - 3.3870760757E-05 -3.2367470194E-05 1.8824632201E-04 - 2.4151792819E-04 -1.3444198346E-04 -9.5566536792E-05 - -9.2348127673E-05 -2.5141893509E-05 -1.3884815511E-04 - 8.6937972869E-05 8.3706983231E-05 1.0428854257E-04 - -1.0358999824E-04 7.1207883234E-06 -3.4546487342E-05 - 1.4040559117E-04 -2.2307165654E-04 -3.6289759103E-04 - -9.4369848188E-05 -6.8523828557E-05 -1.3863865925E-04 - -4.1657334101E-05 -1.0437509630E-04 1.1886364017E-04 - -1.9338215393E-04 3.7681432205E-05 -7.2923345353E-05 - 1.2193985174E-04 1.6711173746E-04 1.0873137575E-04 - -3.7265578770E-04 -4.6366519058E-05 1.9043659818E-05 + 2.9851776771E-05 2.5574594137E-04 1.6035315982E-04 + 3.3871003231E-05 -3.2367996407E-05 1.8824626698E-04 + 2.4151884525E-04 -1.3444184690E-04 -9.5567256248E-05 + -9.2347705007E-05 -2.5142497152E-05 -1.3884783698E-04 + 8.6937309986E-05 8.3708852713E-05 1.0428569104E-04 + -1.0358845466E-04 7.1191997549E-06 -3.4545404893E-05 + 1.4040696083E-04 -2.2307074575E-04 -3.6289433794E-04 + -9.4369771120E-05 -6.8521273554E-05 -1.3864341073E-04 + -4.1654866136E-05 -1.0437961107E-04 1.1886490662E-04 + -1.9338205691E-04 3.7687494254E-05 -7.2923477374E-05 + 1.2193962293E-04 1.6711131725E-04 1.0872747705E-04 + -3.7265418174E-04 -4.6370333447E-05 1.9049493029E-05 :F: - -1.9376362353E-03 -3.1029607122E-03 -2.6275664783E-03 - -1.2085095105E-03 1.3579758009E-03 7.8314419345E-04 - -3.4318620542E-03 -7.6892884064E-04 -7.0211680951E-06 - -1.5446473346E-03 1.2998760527E-03 1.9657289356E-02 - -4.0051490833E-03 -1.2494396127E-03 -6.6432866958E-03 - 1.9452790833E-03 -3.3182918294E-04 2.6470719053E-03 - -2.6830710013E-03 -5.9435592911E-04 -4.4941636564E-03 - 1.3105740797E-03 -7.8912651623E-05 3.0439653782E-03 - 3.1889836489E-03 2.2630344527E-03 -6.5878038120E-03 - 3.2235517672E-04 -5.7538041438E-04 9.5217806305E-04 - 3.4108179616E-03 1.4347315639E-03 -6.9372766766E-03 - 2.9673807955E-03 -5.2318566094E-05 2.1346959104E-04 + -1.9386272391E-03 -3.0990365877E-03 -2.6225540369E-03 + -1.2096124156E-03 1.3563687963E-03 7.8321582312E-04 + -3.4288669298E-03 -7.6797170742E-04 -1.2530599539E-05 + -1.5433745528E-03 1.2958218091E-03 1.9658298305E-02 + -4.0081754359E-03 -1.2473066637E-03 -6.6396367618E-03 + 1.9420783822E-03 -3.2816025355E-04 2.6472754132E-03 + -2.6827541871E-03 -5.9463590208E-04 -4.5016196291E-03 + 1.3133109791E-03 -7.9523079697E-05 3.0372554401E-03 + 3.1911944372E-03 2.2557604901E-03 -6.5947472357E-03 + 3.2496312737E-04 -5.7162023060E-04 9.5410806191E-04 + 3.4097204079E-03 1.4312193843E-03 -6.9314576354E-03 + 2.9657845437E-03 -5.1089918128E-05 2.2239285480E-04 :STRIO: - -5.8318014599E-01 + -5.8317785522E-01 :STRESS: - -4.7405125747E+00 + -4.7405325157E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 2.1579186438E-05 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-3.1210987612E-03 1.6833313580E-02 -8.9439436615E-03 - -2.5328134542E-02 -1.1026501843E-02 2.0559861956E-02 - -9.0701596498E-03 1.8530062214E-02 3.3582841514E-02 - -1.6363270387E-02 -5.1330513515E-03 -1.7220071934E-02 - 1.4203728164E-02 -5.8210403598E-03 -1.3720684852E-03 - -4.1928365470E-03 4.6946898065E-03 8.7047435023E-03 - 8.2862461945E-03 -4.3513560014E-04 4.8257892594E-03 - 1.4186273724E-02 5.0790753019E-03 -9.1392349678E-03 - 8.2037559929E-03 -4.2432811264E-03 -3.5663522242E-03 - -9.8109815791E-04 -2.7940204516E-03 -1.2847676441E-02 - 3.1601381872E-02 7.0086438221E-03 -5.3992072325E-03 + -1.6951133024E-02 -2.3270148982E-02 -9.1851522159E-03 + -3.1203030942E-03 1.6833408430E-02 -8.9481994652E-03 + -2.5325447727E-02 -1.1028620309E-02 2.0559776269E-02 + -9.0682588800E-03 1.8529977519E-02 3.3586837049E-02 + -1.6366290543E-02 -5.1352099759E-03 -1.7222196910E-02 + 1.4205351499E-02 -5.8182635677E-03 -1.3746622894E-03 + -4.1963213167E-03 4.6957607902E-03 8.7063459608E-03 + 8.2826392772E-03 -4.3706615748E-04 4.8211039430E-03 + 1.4188884194E-02 5.0780119226E-03 -9.1387172208E-03 + 8.2050231162E-03 -4.2407511104E-03 -3.5633651376E-03 + -9.8257308673E-04 -2.7934198261E-03 -1.2847214185E-02 + 3.1598720058E-02 7.0081886770E-03 -5.3945557981E-03 :STRIO: - -5.8104823888E-01 + -5.8107384462E-01 :STRESS: - -5.3568650756E+00 + -5.3569111955E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 3.0517578125E-05 +:TENST: -9.5406611805E+01 5.2133459381E-04 +:KENST: 6.5315488496E-03 1.4257906836E-10 +:FENST: -9.5413143354E+01 5.2133284925E-04 +:UENST: -9.5413142868E+01 5.2125433829E-04 +:TSENST: -4.8621870588E-07 3.2071682530E-07 +:AVGV: + 2.4291880704E-04 + 2.2348609692E-04 +:MAXV: + 3.0900123407E-04 + 4.7241751546E-04 :MIND: -Hf - Hf: 6.6804863663E+00 -Se - Se: 6.7129946198E+00 -Hf - Se: 4.7196982208E+00 +Hf - Hf: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +Hf - Se: 0.0000000000E+00 diff --git a/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refout b/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refout index e83d922d..911e3cdd 100644 --- a/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refout +++ b/tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Dec 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Mar 19 22:31:06 2025 * +* Start time: Wed Sep 24 20:43:48 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 315.775024804068 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 110 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -76,7 +77,7 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: HfSe2_cyclix_mlff +OUTPUT_FILE: mlff/HfSe2_cyclix_mlff/temp_run/HfSe2_cyclix_mlff *************************************************************************** Cell *************************************************************************** @@ -87,273 +88,273 @@ Density: 2.5778315803E-01 (amu/Bohr^3), 2.8886853466E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 16 -NP_DOMAIN_PARAL: 3 1 1 -NP_DOMAIN_PHI_PARAL: 8 2 3 +NP_BAND_PARAL: 110 +NP_DOMAIN_PARAL: 2 1 1 +NP_DOMAIN_PHI_PARAL: 12 4 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.239648 (Bohr) Mesh spacing in y-direction : 0.000855554 (Bohr) Mesh spacing in z-direction : 0.23522 (Bohr) -Output printed to : HfSe2_cyclix_mlff.out -MD output printed to : HfSe2_cyclix_mlff.aimd +Output printed to : mlff/HfSe2_cyclix_mlff/temp_run/HfSe2_cyclix_mlff.out +MD output printed to : mlff/HfSe2_cyclix_mlff/temp_run/HfSe2_cyclix_mlff.aimd Total number of atom types : 2 Total number of atoms : 12 Total number of electrons : 176 Atom type 1 (valence electrons) : Hf 12 -Pseudopotential : ../../../../psps/72_Hf_12_2.3_3.0_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/72_Hf_12_2.3_3.0_pbe_n_v1.0.psp8 Atomic mass : 178.49 Pseudocharge radii of atom type 1 : 6.95 0.02 6.82 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : Se 16 -Pseudopotential : ../../../../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 6.71 0.02 6.82 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 2.35 GB -Estimated memory per processor : 50.11 MB +Estimated memory per processor : 10.02 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5402153614E+01 6.864E-02 10.922 -2 -9.5412328610E+01 5.566E-02 3.040 -3 -9.5413302890E+01 2.813E-02 2.979 -4 -9.5413688848E+01 9.756E-03 2.948 -5 -9.5413705347E+01 7.025E-03 2.875 -6 -9.5413716327E+01 1.229E-03 2.858 -7 -9.5413722121E+01 4.420E-04 2.798 -8 -9.5413722889E+01 4.120E-04 2.814 -9 -9.5413720405E+01 1.956E-04 2.745 -10 -9.5413719629E+01 6.528E-05 2.733 +1 -9.5402153695E+01 6.864E-02 3.469 +2 -9.5412328579E+01 5.566E-02 1.026 +3 -9.5413302890E+01 2.813E-02 0.959 +4 -9.5413688837E+01 9.758E-03 0.996 +5 -9.5413705345E+01 7.025E-03 0.963 +6 -9.5413716327E+01 1.228E-03 0.987 +7 -9.5413722115E+01 4.418E-04 0.910 +8 -9.5413722873E+01 4.121E-04 0.890 +9 -9.5413720402E+01 1.958E-04 0.842 +10 -9.5413719627E+01 6.492E-05 0.860 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413719629E+01 (Ha/atom) -Total free energy : -1.1449646356E+03 (Ha) -Band structure energy : -2.3161695919E+02 (Ha) -Exchange correlation energy : -2.2670364584E+02 (Ha) +Free energy per atom : -9.5413719627E+01 (Ha/atom) +Total free energy : -1.1449646355E+03 (Ha) +Band structure energy : -2.3161699999E+02 (Ha) +Exchange correlation energy : -2.2670364360E+02 (Ha) Self and correction energy : -1.1004975095E+03 (Ha) --Entropy*kb*T : -8.2044212228E-06 (Ha) -Fermi level : -1.9428294248E-01 (Ha) -RMS force : 5.3324665854E-03 (Ha/Bohr) -Maximum force : 1.7984151087E-02 (Ha/Bohr) -Time for force calculation : 0.307 (sec) -Maximum stress : 4.6822246989E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5986052468E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 41.310 (sec) +-Entropy*kb*T : -8.2045241215E-06 (Ha) +Fermi level : -1.9428327513E-01 (Ha) +RMS force : 5.3328839142E-03 (Ha/Bohr) +Maximum force : 1.7985179103E-02 (Ha/Bohr) +Time for force calculation : 0.152 (sec) +Maximum stress : 4.6820029665E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.5861219750E+00 (GPa) +Time for stress calculation : 0.247 (sec) +MD step time : 14.931 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5386368670E+01 1.124E-01 3.011 -2 -9.5408962465E+01 7.118E-02 2.951 -3 -9.5412868276E+01 2.350E-02 2.921 -4 -9.5413536843E+01 7.323E-03 2.900 -5 -9.5413664203E+01 1.850E-03 2.821 -6 -9.5413678037E+01 8.235E-04 2.857 -7 -9.5413676240E+01 4.278E-04 2.859 -8 -9.5413676761E+01 1.469E-04 2.710 -9 -9.5413676536E+01 6.490E-05 2.679 +1 -9.5386367296E+01 1.125E-01 0.994 +2 -9.5408961659E+01 7.119E-02 0.964 +3 -9.5412868214E+01 2.350E-02 0.916 +4 -9.5413536816E+01 7.324E-03 0.928 +5 -9.5413664201E+01 1.850E-03 0.888 +6 -9.5413678036E+01 8.237E-04 0.913 +7 -9.5413676241E+01 4.275E-04 0.874 +8 -9.5413676761E+01 1.468E-04 0.847 +9 -9.5413676546E+01 6.497E-05 0.835 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413676536E+01 (Ha/atom) -Total free energy : -1.1449641184E+03 (Ha) -Band structure energy : -2.3162248499E+02 (Ha) -Exchange correlation energy : -2.2670408752E+02 (Ha) +Free energy per atom : -9.5413676546E+01 (Ha/atom) +Total free energy : -1.1449641186E+03 (Ha) +Band structure energy : -2.3162247706E+02 (Ha) +Exchange correlation energy : -2.2670408743E+02 (Ha) Self and correction energy : -1.1004973764E+03 (Ha) --Entropy*kb*T : -8.4963137047E-06 (Ha) -Fermi level : -1.9426162567E-01 (Ha) -RMS force : 5.7633354886E-03 (Ha/Bohr) -Maximum force : 1.9760684147E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 4.7405125747E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.6558521643E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 26.751 (sec) +-Entropy*kb*T : -8.4962768217E-06 (Ha) +Fermi level : -1.9426156951E-01 (Ha) +RMS force : 5.7622619294E-03 (Ha/Bohr) +Maximum force : 1.9761322107E-02 (Ha/Bohr) +Time for force calculation : 0.155 (sec) +Maximum stress : 4.7405325157E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6184509920E+00 (GPa) +Time for stress calculation : 0.257 (sec) +MD step time : 8.818 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5386269965E+01 1.124E-01 2.889 -2 -9.5408855009E+01 7.129E-02 2.904 -3 -9.5412779899E+01 2.365E-02 2.892 -4 -9.5413452148E+01 7.350E-03 2.903 -5 -9.5413580623E+01 1.865E-03 2.805 -6 -9.5413594604E+01 8.230E-04 2.834 -7 -9.5413592734E+01 4.294E-04 2.770 -8 -9.5413593351E+01 1.482E-04 2.745 -9 -9.5413592956E+01 6.580E-05 2.674 +1 -9.5386270805E+01 1.124E-01 1.064 +2 -9.5408855257E+01 7.129E-02 0.928 +3 -9.5412779906E+01 2.365E-02 0.933 +4 -9.5413452151E+01 7.350E-03 0.949 +5 -9.5413580622E+01 1.865E-03 0.923 +6 -9.5413594602E+01 8.234E-04 0.911 +7 -9.5413592739E+01 4.290E-04 0.870 +8 -9.5413593349E+01 1.482E-04 0.846 +9 -9.5413592980E+01 6.581E-05 0.838 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413592956E+01 (Ha/atom) -Total free energy : -1.1449631155E+03 (Ha) -Band structure energy : -2.3162102346E+02 (Ha) -Exchange correlation energy : -2.2670430722E+02 (Ha) +Free energy per atom : -9.5413592980E+01 (Ha/atom) +Total free energy : -1.1449631158E+03 (Ha) +Band structure energy : -2.3162101276E+02 (Ha) +Exchange correlation energy : -2.2670430732E+02 (Ha) Self and correction energy : -1.1004969441E+03 (Ha) --Entropy*kb*T : -8.7144507100E-06 (Ha) -Fermi level : -1.9414971111E-01 (Ha) -RMS force : 7.1978794820E-03 (Ha/Bohr) -Maximum force : 2.1722876343E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 4.7827548731E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.6973400612E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 26.461 (sec) +-Entropy*kb*T : -8.7141751685E-06 (Ha) +Fermi level : -1.9414961522E-01 (Ha) +RMS force : 7.1966304778E-03 (Ha/Bohr) +Maximum force : 2.1723392577E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 4.7828960336E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6418506407E+00 (GPa) +Time for stress calculation : 0.251 (sec) +MD step time : 8.937 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5413473205E+01 9.240E-03 2.737 -2 -9.5413477107E+01 6.508E-03 2.709 -3 -9.5413474498E+01 3.034E-04 2.745 -4 -9.5413477248E+01 1.317E-04 2.711 -5 -9.5413477596E+01 5.973E-05 2.677 +1 -9.5413473296E+01 9.240E-03 0.885 +2 -9.5413477173E+01 6.508E-03 0.853 +3 -9.5413474361E+01 3.098E-04 0.887 +4 -9.5413476777E+01 1.303E-04 0.885 +5 -9.5413477348E+01 6.376E-05 0.830 Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413477596E+01 (Ha/atom) -Total free energy : -1.1449617312E+03 (Ha) -Band structure energy : -2.3161167400E+02 (Ha) -Exchange correlation energy : -2.2670472698E+02 (Ha) +Free energy per atom : -9.5413477348E+01 (Ha/atom) +Total free energy : -1.1449617282E+03 (Ha) +Band structure energy : -2.3161243189E+02 (Ha) +Exchange correlation energy : -2.2670473424E+02 (Ha) Self and correction energy : -1.1004964288E+03 (Ha) --Entropy*kb*T : -8.8401901928E-06 (Ha) -Fermi level : -1.9393267147E-01 (Ha) -RMS force : 8.9805878945E-03 (Ha/Bohr) -Maximum force : 2.3742106040E-02 (Ha/Bohr) -Time for force calculation : 0.303 (sec) -Maximum stress : 4.8356694790E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.7493096696E+03 (GPa) -Time for stress calculation : 0.309 (sec) -MD step time : 14.581 (sec) +-Entropy*kb*T : -8.8390425271E-06 (Ha) +Fermi level : -1.9393679144E-01 (Ha) +RMS force : 8.9847150237E-03 (Ha/Bohr) +Maximum force : 2.3740650442E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 4.8357603824E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6710504628E+00 (GPa) +Time for stress calculation : 0.244 (sec) +MD step time : 4.992 (sec) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -9.5413445446E+01 (Ha/atom) -Total free energy : -1.1449613454E+03 (Ha) -RMS force : 6.3701068518E-03 (Ha/Bohr) -Maximum force : 1.2051737828E-02 (Ha/Bohr) -Maximum Stress : 4.7011841041E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5413445358E+01 (Ha/atom) +Total free energy : -1.1449613443E+03 (Ha) +RMS force : 6.3695648104E-03 (Ha/Bohr) +Maximum force : 1.2053231836E-02 (Ha/Bohr) +Maximum Stress : 4.7011810524E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.007 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5413090750E+01 1.296E-02 2.904 -2 -9.5413119990E+01 1.068E-02 2.880 -3 -9.5413141797E+01 6.015E-03 2.869 -4 -9.5413143529E+01 1.868E-03 2.823 -5 -9.5413147156E+01 3.228E-04 2.800 -6 -9.5413144502E+01 1.361E-04 2.726 -7 -9.5413145629E+01 6.714E-05 2.690 +1 -9.5413090614E+01 1.297E-02 0.956 +2 -9.5413119814E+01 1.070E-02 0.932 +3 -9.5413141804E+01 6.014E-03 0.922 +4 -9.5413143533E+01 1.867E-03 0.919 +5 -9.5413147152E+01 3.224E-04 0.888 +6 -9.5413144490E+01 1.362E-04 0.863 +7 -9.5413145615E+01 6.706E-05 0.837 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413145629E+01 (Ha/atom) -Total free energy : -1.1449577475E+03 (Ha) -Band structure energy : -2.3162931682E+02 (Ha) -Exchange correlation energy : -2.2670632063E+02 (Ha) +Free energy per atom : -9.5413145615E+01 (Ha/atom) +Total free energy : -1.1449577474E+03 (Ha) +Band structure energy : -2.3162935406E+02 (Ha) +Exchange correlation energy : -2.2670632184E+02 (Ha) Self and correction energy : -1.1004955392E+03 (Ha) --Entropy*kb*T : -8.7915802669E-06 (Ha) -Fermi level : -1.9353779852E-01 (Ha) -RMS force : 1.2862431443E-02 (Ha/Bohr) -Maximum force : 2.8631331110E-02 (Ha/Bohr) -Time for force calculation : 0.302 (sec) -Maximum stress : 4.9676658337E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.8789487127E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 20.662 (sec) +-Entropy*kb*T : -8.7912144116E-06 (Ha) +Fermi level : -1.9353803192E-01 (Ha) +RMS force : 1.2863854932E-02 (Ha/Bohr) +Maximum force : 2.8633449326E-02 (Ha/Bohr) +Time for force calculation : 0.154 (sec) +Maximum stress : 4.9676384593E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.7438938154E+00 (GPa) +Time for stress calculation : 0.247 (sec) +MD step time : 7.013 (sec) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -9.5413073438E+01 (Ha/atom) -Total free energy : -1.1449568813E+03 (Ha) -RMS force : 1.0418818409E-02 (Ha/Bohr) -Maximum force : 1.9177533710E-02 (Ha/Bohr) -Maximum Stress : 4.7688586457E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5413073716E+01 (Ha/atom) +Total free energy : -1.1449568846E+03 (Ha) +RMS force : 1.0410914116E-02 (Ha/Bohr) +Maximum force : 1.9165746467E-02 (Ha/Bohr) +Maximum Stress : 4.7684291116E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.006 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5412608861E+01 1.413E-02 2.909 -2 -9.5412651544E+01 1.163E-02 2.878 -3 -9.5412680220E+01 6.299E-03 2.846 -4 -9.5412682057E+01 2.351E-03 2.843 -5 -9.5412685526E+01 4.192E-04 2.807 -6 -9.5412682862E+01 1.554E-04 2.712 -7 -9.5412684683E+01 7.678E-05 2.674 +1 -9.5412608716E+01 1.415E-02 0.953 +2 -9.5412651101E+01 1.168E-02 0.930 +3 -9.5412680256E+01 6.296E-03 0.915 +4 -9.5412682083E+01 2.343E-03 0.900 +5 -9.5412685494E+01 4.184E-04 0.950 +6 -9.5412682846E+01 1.547E-04 0.843 +7 -9.5412684662E+01 7.711E-05 0.859 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5412684683E+01 (Ha/atom) -Total free energy : -1.1449522162E+03 (Ha) -Band structure energy : -2.3165417665E+02 (Ha) -Exchange correlation energy : -2.2670885393E+02 (Ha) +Free energy per atom : -9.5412684662E+01 (Ha/atom) +Total free energy : -1.1449522159E+03 (Ha) +Band structure energy : -2.3165429037E+02 (Ha) +Exchange correlation energy : -2.2670885768E+02 (Ha) Self and correction energy : -1.1004949367E+03 (Ha) --Entropy*kb*T : -8.2135750283E-06 (Ha) -Fermi level : -1.9299187462E-01 (Ha) -RMS force : 1.7078141532E-02 (Ha/Bohr) -Maximum force : 3.3907593597E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 5.1398691128E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.0480766280E+03 (GPa) -Time for stress calculation : 0.310 (sec) -MD step time : 20.637 (sec) +-Entropy*kb*T : -8.2132695553E-06 (Ha) +Fermi level : -1.9299251017E-01 (Ha) +RMS force : 1.7077688894E-02 (Ha/Bohr) +Maximum force : 3.3904826276E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 5.1398890138E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.8390370580E+00 (GPa) +Time for stress calculation : 0.245 (sec) +MD step time : 7.046 (sec) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -9.5412519180E+01 (Ha/atom) -Total free energy : -1.1449502302E+03 (Ha) -RMS force : 1.5569467154E-02 (Ha/Bohr) -Maximum force : 2.8010282128E-02 (Ha/Bohr) -Maximum Stress : 5.0269194874E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5412519216E+01 (Ha/atom) +Total free energy : -1.1449502306E+03 (Ha) +RMS force : 1.5565402517E-02 (Ha/Bohr) +Maximum force : 2.7999575378E-02 (Ha/Bohr) +Maximum Stress : 5.0265959583E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.006 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5412015139E+01 1.432E-02 2.907 -2 -9.5412064861E+01 1.159E-02 2.865 -3 -9.5412092754E+01 6.473E-03 2.890 -4 -9.5412094404E+01 2.698E-03 2.853 -5 -9.5412097990E+01 5.018E-04 2.824 -6 -9.5412096168E+01 1.890E-04 2.711 -7 -9.5412098500E+01 9.263E-05 2.693 +1 -9.5412015161E+01 1.431E-02 0.938 +2 -9.5412064861E+01 1.159E-02 0.955 +3 -9.5412092742E+01 6.470E-03 0.931 +4 -9.5412094390E+01 2.697E-03 0.965 +5 -9.5412097976E+01 5.018E-04 0.906 +6 -9.5412096150E+01 1.889E-04 0.860 +7 -9.5412098468E+01 9.274E-05 0.829 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5412098500E+01 (Ha/atom) -Total free energy : -1.1449451820E+03 (Ha) -Band structure energy : -2.3168294516E+02 (Ha) -Exchange correlation energy : -2.2671222241E+02 (Ha) -Self and correction energy : -1.1004949942E+03 (Ha) --Entropy*kb*T : -7.0879223977E-06 (Ha) -Fermi level : -1.9232341239E-01 (Ha) -RMS force : 2.1413777308E-02 (Ha/Bohr) -Maximum force : 3.9413680948E-02 (Ha/Bohr) -Time for force calculation : 0.313 (sec) -Maximum stress : 5.3568650756E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.2611972784E+03 (GPa) -Time for stress calculation : 0.309 (sec) -MD step time : 20.710 (sec) +Free energy per atom : -9.5412098468E+01 (Ha/atom) +Total free energy : -1.1449451816E+03 (Ha) +Band structure energy : -2.3168296204E+02 (Ha) +Exchange correlation energy : -2.2671222695E+02 (Ha) +Self and correction energy : -1.1004949943E+03 (Ha) +-Entropy*kb*T : -7.0877420996E-06 (Ha) +Fermi level : -1.9232351393E-01 (Ha) +RMS force : 2.1413919191E-02 (Ha/Bohr) +Maximum force : 3.9416608288E-02 (Ha/Bohr) +Time for force calculation : 0.156 (sec) +Maximum stress : 5.3569111955E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.9589100776E+00 (GPa) +Time for stress calculation : 0.245 (sec) +MD step time : 7.085 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 171.253 sec +Total walltime : 60.478 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refaimd b/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refaimd index 273a74de..cd8457c0 100644 --- a/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refaimd +++ b/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refaimd @@ -16,22 +16,23 @@ :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 41.31 +:MDTM: 14.52 :TWIST: 0 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -9.5407188080E+01 +:TEN: -9.5407188078E+01 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -9.5413719629E+01 -:UEN: -9.5413718946E+01 -:TSEN: -6.8370176857E-07 +:FEN: -9.5413719627E+01 +:UEN: -9.5413718943E+01 +:TSEN: -6.8371034346E-07 :R: 2.8273678878E+02 1.2339249761E+01 7.0564837661E+00 2.8293868440E+02 6.1684428119E+00 3.6693204197E+00 @@ -59,545 +60,675 @@ 1.1953732337E-04 1.6573383039E-04 1.1208437974E-04 -3.7265073541E-04 -4.6247732902E-05 1.8534473863E-05 :F: - -4.5055352188E-04 -5.8003691279E-04 -2.5703022804E-03 - -4.4652739807E-04 -5.3688431421E-04 2.6980084662E-03 - -3.7318682583E-04 -5.2887167917E-04 -2.8086651039E-03 - -4.3811317318E-04 -4.9911844661E-04 1.7971884374E-02 - -3.3340406447E-03 -1.1304229285E-03 -5.9654432476E-03 - -1.7005361925E-04 3.4392571933E-04 3.3373611201E-03 - -1.8320182351E-03 -1.0997619757E-03 -6.4299775295E-03 - 5.8389482059E-04 1.8922423760E-04 3.2162666697E-03 - 2.1513512474E-03 1.5574773271E-03 -6.5392192644E-03 - -2.1793447021E-04 4.5511179429E-04 1.5228814243E-03 - 3.7787389434E-03 1.7441519297E-03 -5.8083923980E-03 - 6.3836958647E-04 8.8769572231E-05 1.3755977697E-03 + -4.4898277735E-04 -5.7598239254E-04 -2.5705037221E-03 + -4.4341029710E-04 -5.3951861188E-04 2.6981345254E-03 + -3.6817460335E-04 -5.2920411832E-04 -2.8091325095E-03 + -4.3637453056E-04 -4.9989276482E-04 1.7972933869E-02 + -3.3331972695E-03 -1.1259367810E-03 -5.9788471416E-03 + -1.6164732410E-04 3.3475421924E-04 3.3408707089E-03 + -1.8273723251E-03 -1.0966485399E-03 -6.4117733879E-03 + 5.8129134116E-04 1.9860827032E-04 3.2062611811E-03 + 2.1576582221E-03 1.5489063112E-03 -6.5277186977E-03 + -2.2048690586E-04 4.7247041135E-04 1.5203895041E-03 + 3.7792242486E-03 1.7464478470E-03 -5.8275934553E-03 + 6.4499465711E-04 7.4224124016E-05 1.3869791259E-03 :STRIO: -5.8568737722E-01 :STRESS: - -4.6822246989E+00 + -4.6820029665E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 0.0000000000E+00 +:TENST: -9.5407188078E+01 0.0000000000E+00 +:KENST: 6.5315488496E-03 0.0000000000E+00 +:FENST: -9.5413719627E+01 0.0000000000E+00 +:UENST: -9.5413718943E+01 0.0000000000E+00 +:TSENST: -6.8371034346E-07 0.0000000000E+00 +:AVGV: + 2.4004819024E-04 + 2.3576275838E-04 +:MAXV: + 3.0325607521E-04 + 4.4490320486E-04 :MIND: -Hf - Hf: 6.9155543841E+00 -Se - Se: 7.0545444004E+00 -Hf - Se: 4.9588125820E+00 +Hf - Hf: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +Hf - Se: 0.0000000000E+00 :MDSTEP: 2 -:MDTM: 26.75 +:MDTM: 8.78 :TWIST: 0 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -9.5407144988E+01 +:TEN: -9.5407144997E+01 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -9.5413676536E+01 -:UEN: -9.5413675828E+01 -:TSEN: -7.0802614206E-07 +:FEN: -9.5413676546E+01 +:UEN: -9.5413675838E+01 +:TSEN: -7.0802306847E-07 :R: - 2.8300840007E+02 1.5835352759E-02 7.0697428180E+00 - 2.8294149192E+02 6.1657577622E+00 3.6848453217E+00 - 2.8275675362E+02 1.2328164368E+01 1.4105188484E+01 - 2.8293108051E+02 6.1663545895E+00 1.0573211462E+01 - 2.7999104081E+02 4.0813819714E+00 7.0653374102E+00 - 2.7981966616E+02 1.0181884898E+01 3.5253659280E+00 - 2.8586450444E+02 8.3006652342E+00 1.4083607655E+01 - 2.8595849129E+02 2.0755786172E+00 3.5168096847E+00 - 2.7998025914E+02 4.0657790839E+00 9.9484513240E-03 - 2.7981229547E+02 1.0184412383E+01 1.0578829776E+01 - 2.8586283619E+02 8.3328130353E+00 7.0659917060E+00 - 2.8593548926E+02 2.0774062939E+00 1.0586478268E+01 + 2.8300840009E+02 1.5835424124E-02 7.0697428344E+00 + 2.8294149196E+02 6.1657577308E+00 3.6848453447E+00 + 2.8275675370E+02 1.2328164349E+01 1.4105188468E+01 + 2.8293108052E+02 6.1663545785E+00 1.0573211457E+01 + 2.7999104084E+02 4.0813820877E+00 7.0653371042E+00 + 2.7981966635E+02 1.0181884681E+01 3.5253660072E+00 + 2.8586450456E+02 8.3006652825E+00 1.4083608046E+01 + 2.8595849122E+02 2.0755788322E+00 3.5168094309E+00 + 2.7998025928E+02 4.0657788682E+00 9.9487385288E-03 + 2.7981229539E+02 1.0184412799E+01 1.0578829708E+01 + 2.8586283621E+02 8.3328131090E+00 7.0659912628E+00 + 2.8593548938E+02 2.0774059431E+00 1.0586478540E+01 :V: - 2.9851692930E-05 2.5574504339E-04 1.6035261562E-04 - 3.3870760757E-05 -3.2367470194E-05 1.8824632201E-04 - 2.4151792819E-04 -1.3444198346E-04 -9.5566536792E-05 - -9.2348127673E-05 -2.5141893509E-05 -1.3884815511E-04 - 8.6937972869E-05 8.3706983231E-05 1.0428854257E-04 - -1.0358999824E-04 7.1207883234E-06 -3.4546487342E-05 - 1.4040559117E-04 -2.2307165654E-04 -3.6289759103E-04 - -9.4369848188E-05 -6.8523828557E-05 -1.3863865925E-04 - -4.1657334101E-05 -1.0437509630E-04 1.1886364017E-04 - -1.9338215393E-04 3.7681432205E-05 -7.2923345353E-05 - 1.2193985174E-04 1.6711173746E-04 1.0873137575E-04 - -3.7265578770E-04 -4.6366519058E-05 1.9043659818E-05 + 2.9851776771E-05 2.5574594137E-04 1.6035315982E-04 + 3.3871003231E-05 -3.2367996407E-05 1.8824626698E-04 + 2.4151884525E-04 -1.3444184690E-04 -9.5567256248E-05 + -9.2347705007E-05 -2.5142497152E-05 -1.3884783698E-04 + 8.6937309986E-05 8.3708852713E-05 1.0428569104E-04 + -1.0358845466E-04 7.1191997549E-06 -3.4545404893E-05 + 1.4040696083E-04 -2.2307074575E-04 -3.6289433794E-04 + -9.4369771120E-05 -6.8521273554E-05 -1.3864341073E-04 + -4.1654866136E-05 -1.0437961107E-04 1.1886490662E-04 + -1.9338205691E-04 3.7687494254E-05 -7.2923477374E-05 + 1.2193962293E-04 1.6711131725E-04 1.0872747705E-04 + -3.7265418174E-04 -4.6370333447E-05 1.9049493029E-05 :F: - -1.9376362353E-03 -3.1029607122E-03 -2.6275664783E-03 - -1.2085095105E-03 1.3579758009E-03 7.8314419345E-04 - -3.4318620542E-03 -7.6892884064E-04 -7.0211680951E-06 - -1.5446473346E-03 1.2998760527E-03 1.9657289356E-02 - -4.0051490833E-03 -1.2494396127E-03 -6.6432866958E-03 - 1.9452790833E-03 -3.3182918294E-04 2.6470719053E-03 - -2.6830710013E-03 -5.9435592911E-04 -4.4941636564E-03 - 1.3105740797E-03 -7.8912651623E-05 3.0439653782E-03 - 3.1889836489E-03 2.2630344527E-03 -6.5878038120E-03 - 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-8.8730172361E-05 -7.1774212389E-05 -1.3257545766E-04 - -1.4077593703E-05 -9.3243377552E-05 9.8420674573E-05 - -1.9419742149E-04 3.8204062009E-05 -8.3226860003E-05 - 1.3629998426E-04 1.7062230303E-04 7.4450323889E-05 - -3.4375533831E-04 -5.1281150594E-05 9.3623619933E-06 + 1.7423755572E-05 2.5466872652E-04 1.6815519483E-04 + 3.3037682103E-05 -1.9752588044E-05 1.9802182871E-04 + 2.4822385127E-04 -1.5944009059E-04 -9.1899618238E-05 + -1.1255798281E-04 -7.5121702788E-06 -1.0669544446E-04 + 5.6748246709E-05 7.5375712629E-05 7.9220125643E-05 + -7.9943836434E-05 6.9640462915E-06 -3.6055111150E-05 + 1.3582030858E-04 -2.3211274131E-04 -3.8840034501E-04 + -8.8734106997E-05 -7.1775331847E-05 -1.3258576318E-04 + -1.4049176606E-05 -9.3238499168E-05 9.8398029071E-05 + -1.9417001204E-04 3.8190220710E-05 -8.3215212948E-05 + 1.3629945129E-04 1.7062406701E-04 7.4482847561E-05 + -3.4373815835E-04 -5.1268940959E-05 9.3872215487E-06 :F: - -1.6951613269E-02 -2.3270951709E-02 -9.1846812850E-03 - -3.1210987612E-03 1.6833313580E-02 -8.9439436615E-03 - -2.5328134542E-02 -1.1026501843E-02 2.0559861956E-02 - -9.0701596498E-03 1.8530062214E-02 3.3582841514E-02 - -1.6363270387E-02 -5.1330513515E-03 -1.7220071934E-02 - 1.4203728164E-02 -5.8210403598E-03 -1.3720684852E-03 - -4.1928365470E-03 4.6946898065E-03 8.7047435023E-03 - 8.2862461945E-03 -4.3513560014E-04 4.8257892594E-03 - 1.4186273724E-02 5.0790753019E-03 -9.1392349678E-03 - 8.2037559929E-03 -4.2432811264E-03 -3.5663522242E-03 - -9.8109815791E-04 -2.7940204516E-03 -1.2847676441E-02 - 3.1601381872E-02 7.0086438221E-03 -5.3992072325E-03 + -1.6951133024E-02 -2.3270148982E-02 -9.1851522159E-03 + -3.1203030942E-03 1.6833408430E-02 -8.9481994652E-03 + -2.5325447727E-02 -1.1028620309E-02 2.0559776269E-02 + -9.0682588800E-03 1.8529977519E-02 3.3586837049E-02 + -1.6366290543E-02 -5.1352099759E-03 -1.7222196910E-02 + 1.4205351499E-02 -5.8182635677E-03 -1.3746622894E-03 + -4.1963213167E-03 4.6957607902E-03 8.7063459608E-03 + 8.2826392772E-03 -4.3706615748E-04 4.8211039430E-03 + 1.4188884194E-02 5.0780119226E-03 -9.1387172208E-03 + 8.2050231162E-03 -4.2407511104E-03 -3.5633651376E-03 + -9.8257308673E-04 -2.7934198261E-03 -1.2847214185E-02 + 3.1598720058E-02 7.0081886770E-03 -5.3945557981E-03 :STRIO: - -5.8104823888E-01 + -5.8107384462E-01 :STRESS: - -5.3568650756E+00 + -5.3569111955E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 3.0517578125E-05 +:TENST: -9.5406611805E+01 5.2133459381E-04 +:KENST: 6.5315488496E-03 1.4257906836E-10 +:FENST: -9.5413143354E+01 5.2133284925E-04 +:UENST: -9.5413142868E+01 5.2125433829E-04 +:TSENST: -4.8621870588E-07 3.2071682530E-07 +:AVGV: + 2.4291880704E-04 + 2.2348609692E-04 +:MAXV: + 3.0900123407E-04 + 4.7241751546E-04 :MIND: -Hf - Hf: 6.6804863663E+00 -Se - Se: 6.7129946198E+00 -Hf - Se: 4.7196982208E+00 +Hf - Hf: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +Hf - Se: 0.0000000000E+00 diff --git a/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refout b/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refout index e83d922d..04ff79e6 100644 --- a/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refout +++ b/tests/mlff/HfSe2_cyclix_mlff/standard/HfSe2_cyclix_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Dec 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Mar 19 22:31:06 2025 * +* Start time: Wed Sep 24 15:32:27 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 315.775024804068 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 110 CHEB_DEGREE: 60 CHEFSI_BOUND_FLAG: 0 @@ -87,14 +88,14 @@ Density: 2.5778315803E-01 (amu/Bohr^3), 2.8886853466E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 16 -NP_DOMAIN_PARAL: 3 1 1 -NP_DOMAIN_PHI_PARAL: 8 2 3 +NP_BAND_PARAL: 110 +NP_DOMAIN_PARAL: 2 1 1 +NP_DOMAIN_PHI_PARAL: 12 4 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.239648 (Bohr) Mesh spacing in y-direction : 0.000855554 (Bohr) Mesh spacing in z-direction : 0.23522 (Bohr) @@ -114,246 +115,246 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 6.71 0.02 6.82 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 2.35 GB -Estimated memory per processor : 50.11 MB +Estimated memory per processor : 10.02 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5402153614E+01 6.864E-02 10.922 -2 -9.5412328610E+01 5.566E-02 3.040 -3 -9.5413302890E+01 2.813E-02 2.979 -4 -9.5413688848E+01 9.756E-03 2.948 -5 -9.5413705347E+01 7.025E-03 2.875 -6 -9.5413716327E+01 1.229E-03 2.858 -7 -9.5413722121E+01 4.420E-04 2.798 -8 -9.5413722889E+01 4.120E-04 2.814 -9 -9.5413720405E+01 1.956E-04 2.745 -10 -9.5413719629E+01 6.528E-05 2.733 +1 -9.5402153695E+01 6.864E-02 3.692 +2 -9.5412328579E+01 5.566E-02 1.000 +3 -9.5413302890E+01 2.813E-02 0.958 +4 -9.5413688837E+01 9.758E-03 0.989 +5 -9.5413705345E+01 7.025E-03 0.987 +6 -9.5413716327E+01 1.228E-03 0.972 +7 -9.5413722115E+01 4.418E-04 1.078 +8 -9.5413722873E+01 4.121E-04 0.892 +9 -9.5413720402E+01 1.958E-04 0.846 +10 -9.5413719627E+01 6.492E-05 0.843 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413719629E+01 (Ha/atom) -Total free energy : -1.1449646356E+03 (Ha) -Band structure energy : -2.3161695919E+02 (Ha) -Exchange correlation energy : -2.2670364584E+02 (Ha) +Free energy per atom : -9.5413719627E+01 (Ha/atom) +Total free energy : -1.1449646355E+03 (Ha) +Band structure energy : -2.3161699999E+02 (Ha) +Exchange correlation energy : -2.2670364360E+02 (Ha) Self and correction energy : -1.1004975095E+03 (Ha) --Entropy*kb*T : -8.2044212228E-06 (Ha) -Fermi level : -1.9428294248E-01 (Ha) -RMS force : 5.3324665854E-03 (Ha/Bohr) -Maximum force : 1.7984151087E-02 (Ha/Bohr) -Time for force calculation : 0.307 (sec) -Maximum stress : 4.6822246989E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.5986052468E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 41.310 (sec) +-Entropy*kb*T : -8.2045241215E-06 (Ha) +Fermi level : -1.9428327513E-01 (Ha) +RMS force : 5.3328839142E-03 (Ha/Bohr) +Maximum force : 1.7985179103E-02 (Ha/Bohr) +Time for force calculation : 0.152 (sec) +Maximum stress : 4.6820029665E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.5861219750E+00 (GPa) +Time for stress calculation : 0.233 (sec) +MD step time : 15.922 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5386368670E+01 1.124E-01 3.011 -2 -9.5408962465E+01 7.118E-02 2.951 -3 -9.5412868276E+01 2.350E-02 2.921 -4 -9.5413536843E+01 7.323E-03 2.900 -5 -9.5413664203E+01 1.850E-03 2.821 -6 -9.5413678037E+01 8.235E-04 2.857 -7 -9.5413676240E+01 4.278E-04 2.859 -8 -9.5413676761E+01 1.469E-04 2.710 -9 -9.5413676536E+01 6.490E-05 2.679 +1 -9.5386367296E+01 1.125E-01 0.988 +2 -9.5408961659E+01 7.119E-02 0.931 +3 -9.5412868214E+01 2.350E-02 0.960 +4 -9.5413536816E+01 7.324E-03 0.944 +5 -9.5413664201E+01 1.850E-03 0.881 +6 -9.5413678036E+01 8.237E-04 0.908 +7 -9.5413676241E+01 4.275E-04 0.868 +8 -9.5413676761E+01 1.468E-04 0.929 +9 -9.5413676546E+01 6.497E-05 0.883 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413676536E+01 (Ha/atom) -Total free energy : -1.1449641184E+03 (Ha) -Band structure energy : -2.3162248499E+02 (Ha) -Exchange correlation energy : -2.2670408752E+02 (Ha) +Free energy per atom : -9.5413676546E+01 (Ha/atom) +Total free energy : -1.1449641186E+03 (Ha) +Band structure energy : -2.3162247706E+02 (Ha) +Exchange correlation energy : -2.2670408743E+02 (Ha) Self and correction energy : -1.1004973764E+03 (Ha) --Entropy*kb*T : -8.4963137047E-06 (Ha) -Fermi level : -1.9426162567E-01 (Ha) -RMS force : 5.7633354886E-03 (Ha/Bohr) -Maximum force : 1.9760684147E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 4.7405125747E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.6558521643E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 26.751 (sec) +-Entropy*kb*T : -8.4962768217E-06 (Ha) +Fermi level : -1.9426156951E-01 (Ha) +RMS force : 5.7622619294E-03 (Ha/Bohr) +Maximum force : 1.9761322107E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 4.7405325157E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6184509920E+00 (GPa) +Time for stress calculation : 0.233 (sec) +MD step time : 8.952 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5386269965E+01 1.124E-01 2.889 -2 -9.5408855009E+01 7.129E-02 2.904 -3 -9.5412779899E+01 2.365E-02 2.892 -4 -9.5413452148E+01 7.350E-03 2.903 -5 -9.5413580623E+01 1.865E-03 2.805 -6 -9.5413594604E+01 8.230E-04 2.834 -7 -9.5413592734E+01 4.294E-04 2.770 -8 -9.5413593351E+01 1.482E-04 2.745 -9 -9.5413592956E+01 6.580E-05 2.674 +1 -9.5386270805E+01 1.124E-01 0.947 +2 -9.5408855257E+01 7.129E-02 0.951 +3 -9.5412779906E+01 2.365E-02 0.950 +4 -9.5413452151E+01 7.350E-03 0.979 +5 -9.5413580622E+01 1.865E-03 0.865 +6 -9.5413594602E+01 8.234E-04 0.908 +7 -9.5413592739E+01 4.290E-04 0.866 +8 -9.5413593349E+01 1.482E-04 0.865 +9 -9.5413592980E+01 6.581E-05 0.846 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413592956E+01 (Ha/atom) -Total free energy : -1.1449631155E+03 (Ha) -Band structure energy : -2.3162102346E+02 (Ha) -Exchange correlation energy : -2.2670430722E+02 (Ha) +Free energy per atom : -9.5413592980E+01 (Ha/atom) +Total free energy : -1.1449631158E+03 (Ha) +Band structure energy : -2.3162101276E+02 (Ha) +Exchange correlation energy : -2.2670430732E+02 (Ha) Self and correction energy : -1.1004969441E+03 (Ha) --Entropy*kb*T : -8.7144507100E-06 (Ha) -Fermi level : -1.9414971111E-01 (Ha) -RMS force : 7.1978794820E-03 (Ha/Bohr) -Maximum force : 2.1722876343E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 4.7827548731E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.6973400612E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 26.461 (sec) +-Entropy*kb*T : -8.7141751685E-06 (Ha) +Fermi level : -1.9414961522E-01 (Ha) +RMS force : 7.1966304778E-03 (Ha/Bohr) +Maximum force : 2.1723392577E-02 (Ha/Bohr) +Time for force calculation : 0.152 (sec) +Maximum stress : 4.7828960336E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6418506407E+00 (GPa) +Time for stress calculation : 0.229 (sec) +MD step time : 8.800 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5413473205E+01 9.240E-03 2.737 -2 -9.5413477107E+01 6.508E-03 2.709 -3 -9.5413474498E+01 3.034E-04 2.745 -4 -9.5413477248E+01 1.317E-04 2.711 -5 -9.5413477596E+01 5.973E-05 2.677 +1 -9.5413473296E+01 9.240E-03 0.937 +2 -9.5413477173E+01 6.508E-03 0.841 +3 -9.5413474361E+01 3.098E-04 0.884 +4 -9.5413476777E+01 1.303E-04 0.868 +5 -9.5413477348E+01 6.376E-05 0.837 Total number of SCF: 5 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413477596E+01 (Ha/atom) -Total free energy : -1.1449617312E+03 (Ha) -Band structure energy : -2.3161167400E+02 (Ha) -Exchange correlation energy : -2.2670472698E+02 (Ha) +Free energy per atom : -9.5413477348E+01 (Ha/atom) +Total free energy : -1.1449617282E+03 (Ha) +Band structure energy : -2.3161243189E+02 (Ha) +Exchange correlation energy : -2.2670473424E+02 (Ha) Self and correction energy : -1.1004964288E+03 (Ha) --Entropy*kb*T : -8.8401901928E-06 (Ha) -Fermi level : -1.9393267147E-01 (Ha) -RMS force : 8.9805878945E-03 (Ha/Bohr) -Maximum force : 2.3742106040E-02 (Ha/Bohr) -Time for force calculation : 0.303 (sec) -Maximum stress : 4.8356694790E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.7493096696E+03 (GPa) -Time for stress calculation : 0.309 (sec) -MD step time : 14.581 (sec) +-Entropy*kb*T : -8.8390425271E-06 (Ha) +Fermi level : -1.9393679144E-01 (Ha) +RMS force : 8.9847150237E-03 (Ha/Bohr) +Maximum force : 2.3740650442E-02 (Ha/Bohr) +Time for force calculation : 0.152 (sec) +Maximum stress : 4.8357603824E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.6710504628E+00 (GPa) +Time for stress calculation : 0.231 (sec) +MD step time : 4.976 (sec) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -9.5413445446E+01 (Ha/atom) -Total free energy : -1.1449613454E+03 (Ha) -RMS force : 6.3701068518E-03 (Ha/Bohr) -Maximum force : 1.2051737828E-02 (Ha/Bohr) -Maximum Stress : 4.7011841041E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5413445358E+01 (Ha/atom) +Total free energy : -1.1449613443E+03 (Ha) +RMS force : 6.3695648104E-03 (Ha/Bohr) +Maximum force : 1.2053231836E-02 (Ha/Bohr) +Maximum Stress : 4.7011810524E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.012 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5413090750E+01 1.296E-02 2.904 -2 -9.5413119990E+01 1.068E-02 2.880 -3 -9.5413141797E+01 6.015E-03 2.869 -4 -9.5413143529E+01 1.868E-03 2.823 -5 -9.5413147156E+01 3.228E-04 2.800 -6 -9.5413144502E+01 1.361E-04 2.726 -7 -9.5413145629E+01 6.714E-05 2.690 +1 -9.5413090614E+01 1.297E-02 0.960 +2 -9.5413119814E+01 1.070E-02 0.922 +3 -9.5413141804E+01 6.014E-03 0.924 +4 -9.5413143533E+01 1.867E-03 0.917 +5 -9.5413147152E+01 3.224E-04 0.897 +6 -9.5413144490E+01 1.362E-04 0.851 +7 -9.5413145615E+01 6.706E-05 0.913 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5413145629E+01 (Ha/atom) -Total free energy : -1.1449577475E+03 (Ha) -Band structure energy : -2.3162931682E+02 (Ha) -Exchange correlation energy : -2.2670632063E+02 (Ha) +Free energy per atom : -9.5413145615E+01 (Ha/atom) +Total free energy : -1.1449577474E+03 (Ha) +Band structure energy : -2.3162935406E+02 (Ha) +Exchange correlation energy : -2.2670632184E+02 (Ha) Self and correction energy : -1.1004955392E+03 (Ha) --Entropy*kb*T : -8.7915802669E-06 (Ha) -Fermi level : -1.9353779852E-01 (Ha) -RMS force : 1.2862431443E-02 (Ha/Bohr) -Maximum force : 2.8631331110E-02 (Ha/Bohr) -Time for force calculation : 0.302 (sec) -Maximum stress : 4.9676658337E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 4.8789487127E+03 (GPa) -Time for stress calculation : 0.308 (sec) -MD step time : 20.662 (sec) +-Entropy*kb*T : -8.7912144116E-06 (Ha) +Fermi level : -1.9353803192E-01 (Ha) +RMS force : 1.2863854932E-02 (Ha/Bohr) +Maximum force : 2.8633449326E-02 (Ha/Bohr) +Time for force calculation : 0.190 (sec) +Maximum stress : 4.9676384593E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.7438938154E+00 (GPa) +Time for stress calculation : 0.232 (sec) +MD step time : 7.090 (sec) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -9.5413073438E+01 (Ha/atom) -Total free energy : -1.1449568813E+03 (Ha) -RMS force : 1.0418818409E-02 (Ha/Bohr) -Maximum force : 1.9177533710E-02 (Ha/Bohr) -Maximum Stress : 4.7688586457E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5413073716E+01 (Ha/atom) +Total free energy : -1.1449568846E+03 (Ha) +RMS force : 1.0410914116E-02 (Ha/Bohr) +Maximum force : 1.9165746467E-02 (Ha/Bohr) +Maximum Stress : 4.7684291116E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.011 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5412608861E+01 1.413E-02 2.909 -2 -9.5412651544E+01 1.163E-02 2.878 -3 -9.5412680220E+01 6.299E-03 2.846 -4 -9.5412682057E+01 2.351E-03 2.843 -5 -9.5412685526E+01 4.192E-04 2.807 -6 -9.5412682862E+01 1.554E-04 2.712 -7 -9.5412684683E+01 7.678E-05 2.674 +1 -9.5412608716E+01 1.415E-02 0.977 +2 -9.5412651101E+01 1.168E-02 0.946 +3 -9.5412680256E+01 6.296E-03 0.933 +4 -9.5412682083E+01 2.343E-03 0.925 +5 -9.5412685494E+01 4.184E-04 0.897 +6 -9.5412682846E+01 1.547E-04 0.850 +7 -9.5412684662E+01 7.711E-05 0.843 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5412684683E+01 (Ha/atom) -Total free energy : -1.1449522162E+03 (Ha) -Band structure energy : -2.3165417665E+02 (Ha) -Exchange correlation energy : -2.2670885393E+02 (Ha) +Free energy per atom : -9.5412684662E+01 (Ha/atom) +Total free energy : -1.1449522159E+03 (Ha) +Band structure energy : -2.3165429037E+02 (Ha) +Exchange correlation energy : -2.2670885768E+02 (Ha) Self and correction energy : -1.1004949367E+03 (Ha) --Entropy*kb*T : -8.2135750283E-06 (Ha) -Fermi level : -1.9299187462E-01 (Ha) -RMS force : 1.7078141532E-02 (Ha/Bohr) -Maximum force : 3.3907593597E-02 (Ha/Bohr) -Time for force calculation : 0.301 (sec) -Maximum stress : 5.1398691128E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.0480766280E+03 (GPa) -Time for stress calculation : 0.310 (sec) -MD step time : 20.637 (sec) +-Entropy*kb*T : -8.2132695553E-06 (Ha) +Fermi level : -1.9299251017E-01 (Ha) +RMS force : 1.7077688894E-02 (Ha/Bohr) +Maximum force : 3.3904826276E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 5.1398890138E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.8390370580E+00 (GPa) +Time for stress calculation : 0.234 (sec) +MD step time : 7.051 (sec) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -9.5412519180E+01 (Ha/atom) -Total free energy : -1.1449502302E+03 (Ha) -RMS force : 1.5569467154E-02 (Ha/Bohr) -Maximum force : 2.8010282128E-02 (Ha/Bohr) -Maximum Stress : 5.0269194874E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.008 (sec) +Free energy per atom : -9.5412519216E+01 (Ha/atom) +Total free energy : -1.1449502306E+03 (Ha) +RMS force : 1.5565402517E-02 (Ha/Bohr) +Maximum force : 2.7999575378E-02 (Ha/Bohr) +Maximum Stress : 5.0265959583E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.011 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -9.5412015139E+01 1.432E-02 2.907 -2 -9.5412064861E+01 1.159E-02 2.865 -3 -9.5412092754E+01 6.473E-03 2.890 -4 -9.5412094404E+01 2.698E-03 2.853 -5 -9.5412097990E+01 5.018E-04 2.824 -6 -9.5412096168E+01 1.890E-04 2.711 -7 -9.5412098500E+01 9.263E-05 2.693 +1 -9.5412015161E+01 1.431E-02 0.952 +2 -9.5412064861E+01 1.159E-02 0.955 +3 -9.5412092742E+01 6.470E-03 0.926 +4 -9.5412094390E+01 2.697E-03 0.971 +5 -9.5412097976E+01 5.018E-04 0.940 +6 -9.5412096150E+01 1.889E-04 0.866 +7 -9.5412098468E+01 9.274E-05 0.845 Total number of SCF: 7 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -9.5412098500E+01 (Ha/atom) -Total free energy : -1.1449451820E+03 (Ha) -Band structure energy : -2.3168294516E+02 (Ha) -Exchange correlation energy : -2.2671222241E+02 (Ha) -Self and correction energy : -1.1004949942E+03 (Ha) --Entropy*kb*T : -7.0879223977E-06 (Ha) -Fermi level : -1.9232341239E-01 (Ha) -RMS force : 2.1413777308E-02 (Ha/Bohr) -Maximum force : 3.9413680948E-02 (Ha/Bohr) -Time for force calculation : 0.313 (sec) -Maximum stress : 5.3568650756E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 5.2611972784E+03 (GPa) -Time for stress calculation : 0.309 (sec) -MD step time : 20.710 (sec) +Free energy per atom : -9.5412098468E+01 (Ha/atom) +Total free energy : -1.1449451816E+03 (Ha) +Band structure energy : -2.3168296204E+02 (Ha) +Exchange correlation energy : -2.2671222695E+02 (Ha) +Self and correction energy : -1.1004949943E+03 (Ha) +-Entropy*kb*T : -7.0877420996E-06 (Ha) +Fermi level : -1.9232351393E-01 (Ha) +RMS force : 2.1413919191E-02 (Ha/Bohr) +Maximum force : 3.9416608288E-02 (Ha/Bohr) +Time for force calculation : 0.153 (sec) +Maximum stress : 5.3569111955E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 2.9589100776E+00 (GPa) +Time for stress calculation : 0.232 (sec) +MD step time : 7.127 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 171.253 sec +Total walltime : 61.073 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refaimd b/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refaimd index d2f4a502..97682cbe 100644 --- a/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refaimd +++ b/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refaimd @@ -16,22 +16,23 @@ :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 84.95 +:MDTM: 29.44 :TWIST: 0.066700480967936 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -1.0162916266E+02 +:TEN: -1.0162915991E+02 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -1.0163569421E+02 -:UEN: -1.0163552068E+02 -:TSEN: -1.7352731242E-04 +:FEN: -1.0163569146E+02 +:UEN: -1.0163551767E+02 +:TSEN: -1.7378143458E-04 :R: 2.6142982157E+01 8.9831453632E-01 5.1496000000E-01 2.3160320900E+01 1.2159852832E+01 6.2800000000E-01 @@ -59,545 +60,675 @@ 1.1861872727E-04 1.6538931118E-04 1.1168378735E-04 -3.7334126528E-04 -4.6494025759E-05 1.8177229889E-05 :F: - 2.1891801176E-01 1.6050548447E-02 1.8770849589E-01 - 2.4351399611E-02 -3.1131479336E-01 4.8018530768E-02 - -1.9755963010E-02 -3.2359607771E-01 7.4092456397E-02 - 4.0752832535E-01 9.0617156149E-02 8.3543039656E-04 - -5.6466340925E-01 6.1865556353E-01 4.4452846034E-01 - 4.3801151901E-03 3.7072117914E-02 -9.4265770921E-03 - -1.9335981176E-01 -1.3332102145E-02 -1.1282754155E-01 - 1.7991176371E-01 2.5942011971E-01 -5.3798407728E-02 - -5.0881681188E-01 -8.0861881046E-01 -5.6768460903E-01 - 8.6838488007E-01 3.0672064014E-01 -5.0464550575E-02 - -4.4959401568E-01 -4.7591237826E-02 5.2310848138E-02 - -9.6765468415E-03 4.4198338552E-02 -1.3292535957E-02 + 2.1889944296E-01 1.5840818499E-02 1.8785512988E-01 + 2.4362902487E-02 -3.1119176254E-01 4.7915916511E-02 + -1.9642510685E-02 -3.2354032508E-01 7.3528463344E-02 + 4.0724334076E-01 9.0687747034E-02 7.7424469122E-04 + -5.6500025239E-01 6.1821940979E-01 4.4374717055E-01 + 4.6333815835E-03 3.7945440520E-02 -9.5988759479E-03 + -1.9306715722E-01 -1.3199168337E-02 -1.1255460076E-01 + 1.7941355598E-01 2.5906859848E-01 -5.3304672924E-02 + -5.0836934903E-01 -8.0871444987E-01 -5.6792903772E-01 + 8.6814847489E-01 3.0638948695E-01 -5.0589580585E-02 + -4.4848088437E-01 -4.7796660672E-02 5.2917314938E-02 + -9.1834362856E-03 4.3402643705E-02 -1.2761471973E-02 :STRIO: -6.8511584947E-02 :STRESS: - -1.4999558714E+00 + -1.5028256100E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 0.0000000000E+00 +:TENST: -1.0162915991E+02 0.0000000000E+00 +:KENST: 6.5315488496E-03 0.0000000000E+00 +:FENST: -1.0163569146E+02 0.0000000000E+00 +:UENST: -1.0163551767E+02 0.0000000000E+00 +:TSENST: -1.7378143458E-04 0.0000000000E+00 +:AVGV: + 2.3641312271E-04 + 2.3591723252E-04 +:MAXV: + 2.9861798049E-04 + 4.4483862127E-04 :MIND: -W - W: 5.1880535031E+00 -Se - Se: 3.0109489479E+00 -W - Se: 3.1749062587E+00 +W - W: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +W - Se: 0.0000000000E+00 :MDSTEP: 2 -:MDTM: 67.35 +:MDTM: 21.06 :TWIST: 0.066700480967936 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -1.0163496425E+02 +:TEN: -1.0163496209E+02 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -1.0164149580E+02 -:UEN: -1.0164133875E+02 -:TSEN: -1.5705196229E-04 +:FEN: -1.0164149364E+02 +:UEN: -1.0164133658E+02 +:TSEN: -1.5705952826E-04 :R: - 1.6813767453E+01 2.0044313768E+01 5.2845285045E-01 - 2.3163033703E+01 1.2154542483E+01 6.4212170464E-01 - 2.4905700611E+01 8.0392852302E+00 3.2782015451E+00 - 2.0671520934E+01 1.6025026396E+01 3.3445065057E+00 - 2.0605010400E+01 1.0201029536E+01 4.8031001604E+00 - 2.4864367576E+01 1.5539782826E+01 6.2770864367E+00 - 1.9299825730E+01 1.2482081117E+01 7.0566446618E-01 - 1.6802208134E+01 2.4035473312E+01 6.2684112105E+00 - 2.1587577184E+01 7.8368746352E+00 3.1365325926E+00 - 2.7875902109E+01 9.1394615769E+00 3.1334212112E+00 - 1.7189581130E+01 1.5273822099E+01 3.1494321424E+00 - 2.1069201998E+01 2.0370753055E+01 3.1410548172E+00 + 1.6813766945E+01 2.0044314527E+01 5.2845618722E-01 + 2.3163034211E+01 1.2154543017E+01 6.4212285934E-01 + 2.4905704354E+01 8.0392839866E+00 3.2781952141E+00 + 2.0671517568E+01 1.6025026862E+01 3.3445043316E+00 + 2.0605002835E+01 1.0201022123E+01 4.8030850578E+00 + 2.4864363714E+01 1.5539802331E+01 6.2770822096E+00 + 1.9299833374E+01 1.2482081508E+01 7.0566619347E-01 + 1.6802200706E+01 2.4035461252E+01 6.2684203919E+00 + 2.1587585519E+01 7.8368697069E+00 3.1365274418E+00 + 2.7875896462E+01 9.1394553223E+00 3.1334175215E+00 + 1.7189606085E+01 1.5273819348E+01 3.1494468701E+00 + 2.1069208621E+01 2.0370735090E+01 3.1410666945E+00 :V: - -9.0469990992E-05 1.5396741320E-04 1.4074774363E-04 - 2.7072610073E-05 -7.9934919307E-05 1.3214754527E-04 - 1.4813507313E-04 -1.5020125992E-04 -4.7794797556E-05 - 1.7882293563E-05 6.5417428934E-07 -9.4314737011E-05 - -1.8384106289E-04 3.1476292681E-04 2.5620021797E-04 - -6.9919359964E-05 -7.3977300840E-06 -2.8702738180E-05 - 7.5050956051E-06 -1.5225167385E-04 -2.8777666852E-04 - -1.3822611046E-05 6.8517262631E-05 -1.1719695207E-04 - -2.5083949131E-04 -4.1261271748E-04 -1.5912902717E-04 - 2.5750137099E-04 1.6338288801E-04 -7.1761725588E-05 - -1.2027557577E-04 8.7943316425E-05 9.7203041401E-05 - -2.5208235082E-04 -1.1443746650E-05 6.7020487443E-06 + -9.0481247463E-05 1.5398325520E-04 1.4078492477E-04 + 2.7078813665E-05 -7.9934797139E-05 1.3216802149E-04 + 1.4817871678E-04 -1.5022187484E-04 -4.7853351633E-05 + 1.7854852392E-05 6.5991091582E-07 -9.4342656747E-05 + -1.8391769810E-04 3.1470990275E-04 2.5608106605E-04 + -6.9953366574E-05 -7.2227761042E-06 -2.8744910446E-05 + 7.5711019164E-06 -1.5225458530E-04 -2.8777878165E-04 + -1.3887744993E-05 6.8421086511E-05 -1.1712210042E-04 + -2.5078041651E-04 -4.1267761474E-04 -1.5917472908E-04 + 2.5747269220E-04 1.6333843928E-04 -7.1794442940E-05 + -1.2006155200E-04 8.7923633794E-05 9.7335124939E-05 + -2.5203533852E-04 -1.1604535515E-05 6.8040532146E-06 :F: - 1.3883674097E-01 1.6837704294E-01 1.8833042056E-01 - 2.6219320846E-02 -3.0734364012E-01 5.3037772053E-02 - -7.7215867129E-02 -3.3383797452E-01 7.7145272163E-02 - 4.1260027096E-01 8.9775137236E-02 -5.5619826521E-03 - -5.3384725505E-01 5.5893278426E-01 3.9681059579E-01 - -9.7114777927E-03 3.9585778394E-02 -1.0572151500E-02 - -1.9431581902E-01 -8.2653574864E-03 -1.1024743977E-01 - 5.7038979112E-02 3.0506195221E-01 -5.4424101265E-02 - -4.9481802829E-01 -7.4683871007E-01 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2.0385355902E+01 3.1418247342E+00 + 1.6832668925E+01 2.0084478598E+01 5.7213206427E-01 + 2.3174364240E+01 1.2097112775E+01 6.6034654619E-01 + 2.4920996167E+01 7.9747692738E+00 3.2913716514E+00 + 2.0734807880E+01 1.6040568926E+01 3.3325157822E+00 + 2.0424040540E+01 1.0374660943E+01 4.9278557870E+00 + 2.4848633266E+01 1.5563550949E+01 6.2653232128E+00 + 1.9220484564E+01 1.2457967642E+01 6.3516256158E-01 + 1.6815750706E+01 2.4162840060E+01 6.2388264282E+00 + 2.1342509704E+01 7.5768311257E+00 2.9690343527E+00 + 2.8204835666E+01 9.2616808740E+00 3.1104368429E+00 + 1.7009559785E+01 1.5265710372E+01 3.1793752809E+00 + 2.1041171526E+01 2.0385256263E+01 3.1418339120E+00 :V: - 6.3545319000E-05 5.1928607881E-05 6.3213107284E-05 - 1.8341545405E-05 -9.6592339946E-05 9.3139203836E-06 - 4.2768593739E-05 -9.1202554240E-05 3.6759995060E-05 - 1.0727641050E-04 2.3524908994E-05 -1.0936081503E-05 - -3.0756580258E-04 2.1808452080E-04 1.5003994457E-04 - -1.3960625245E-05 5.2022707163E-05 -1.4731747202E-05 - -1.6199495314E-04 -6.8127215734E-06 -8.6675318425E-05 - 2.4431583707E-05 2.2309180153E-04 -3.6803873742E-05 - -4.2783416954E-04 -3.5115270412E-04 -2.7045792791E-04 - 4.7155120546E-04 1.7348111762E-04 -2.3211382444E-05 - -3.0880723860E-04 -3.2603749936E-05 4.6108132522E-05 - -7.2781516737E-06 4.0821424361E-05 6.7767708400E-06 + 6.3454714413E-05 5.1915716225E-05 6.3165957413E-05 + 1.8290966247E-05 -9.6458378264E-05 9.2683482510E-06 + 4.2749911097E-05 -9.1135361671E-05 3.6741731132E-05 + 1.0719263914E-04 2.3509470846E-05 -1.0939269506E-05 + -3.0754856676E-04 2.1828409043E-04 1.5021652798E-04 + -1.4147986565E-05 5.1931031320E-05 -1.4870866012E-05 + -1.6206048301E-04 -6.6047048153E-06 -8.6355122994E-05 + 2.4426666257E-05 2.2307843999E-04 -3.6671265946E-05 + -4.2796511907E-04 -3.5117479689E-04 -2.7055964080E-04 + 4.7176780341E-04 1.7362714560E-04 -2.3213695594E-05 + -3.0831117491E-04 -3.2732592114E-05 4.6044464560E-05 + -7.2067100871E-06 4.0577946330E-05 6.7199874465E-06 :F: - 1.2294976597E-01 1.1868427816E-01 1.3005268992E-01 - 3.9641080073E-02 -2.1225590054E-01 2.5715376156E-02 - 1.0292722384E-01 -1.6698347469E-01 8.1421509102E-02 - 2.4208624055E-01 4.4168799248E-02 -2.7985386814E-02 - -2.8707271935E-01 1.6595949403E-01 1.2603621769E-01 - -9.8224304661E-03 3.9570386526E-02 -1.6668099802E-02 - -1.4711981148E-01 1.5627440850E-02 -8.3724153337E-02 - 3.0560977171E-02 1.8052407648E-01 -1.8980364508E-02 - -3.8718265708E-01 -3.1326870037E-01 -2.3916436816E-01 - 3.7648770524E-01 1.5232276078E-01 -2.6216889176E-02 - -2.7025789268E-01 -1.4652991607E-02 5.2491932614E-02 - -1.5359492163E-02 3.1790843548E-02 -2.9784636873E-03 + 1.2296067480E-01 1.1880777132E-01 1.3007960008E-01 + 3.9759344430E-02 -2.1219575260E-01 2.5685940362E-02 + 1.0310383586E-01 -1.6671121568E-01 8.1366591495E-02 + 2.4218524023E-01 4.4327401235E-02 -2.7966587390E-02 + -2.8688875739E-01 1.6584096013E-01 1.2616164560E-01 + -9.7689551824E-03 3.9496558574E-02 -1.6632991500E-02 + -1.4707857347E-01 1.5477022663E-02 -8.3871902489E-02 + 3.0581331171E-02 1.8044183663E-01 -1.9017894652E-02 + -3.8746853959E-01 -3.1316291578E-01 -2.3916139807E-01 + 3.7683024336E-01 1.5266316993E-01 -2.6255099677E-02 + -2.7064642384E-01 -1.4613832401E-02 5.2620233908E-02 + -1.5389395680E-02 3.1964924829E-02 -3.0081376733E-03 :STRIO: - -2.0696320403E-02 + -2.0700049059E-02 :STRESS: - -6.5918709270E-01 + -6.6012990200E-01 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 3.7376247296E-05 +:TENST: -1.0167025996E+02 2.6340749002E-02 +:KENST: 6.5315488496E-03 1.4257906836E-10 +:FENST: -1.0167679151E+02 2.6340749071E-02 +:UENST: -1.0167670139E+02 2.6386189016E-02 +:TSENST: -9.0118767184E-05 6.4744506786E-05 +:AVGV: + 1.0488871480E-04 + 2.9344466445E-04 +:MAXV: + 1.1028429046E-04 + 6.1618211622E-04 :MIND: -W - W: 5.1929113733E+00 -Se - Se: 3.5367014264E+00 -W - Se: 3.5316067149E+00 +W - W: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +W - Se: 0.0000000000E+00 diff --git a/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refout b/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refout index a18df6bd..e34bc009 100644 --- a/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refout +++ b/tests/mlff/WSe2_cyclix_mlff/high_accuracy/WSe2_cyclix_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Dec 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Mar 19 22:36:00 2025 * +* Start time: Wed Sep 24 20:44:55 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 315.775024804068 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 115 CHEB_DEGREE: 70 CHEFSI_BOUND_FLAG: 0 @@ -76,7 +77,7 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: WSe2_cyclix_mlff +OUTPUT_FILE: mlff/WSe2_cyclix_mlff/temp_run/WSe2_cyclix_mlff *************************************************************************** Cell *************************************************************************** @@ -87,302 +88,299 @@ Density: 4.4466853079E-01 (amu/Bohr^3), 4.9828991110E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 +NP_BAND_PARAL: 115 NP_DOMAIN_PARAL: 2 1 1 -NP_DOMAIN_PHI_PARAL: 4 4 3 +NP_DOMAIN_PHI_PARAL: 8 6 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.248222 (Bohr) Mesh spacing in y-direction : 0.00974137 (Bohr) Mesh spacing in z-direction : 0.1256 (Bohr) -Output printed to : WSe2_cyclix_mlff.out -MD output printed to : WSe2_cyclix_mlff.aimd +Output printed to : mlff/WSe2_cyclix_mlff/temp_run/WSe2_cyclix_mlff.out +MD output printed to : mlff/WSe2_cyclix_mlff/temp_run/WSe2_cyclix_mlff.aimd Total number of atom types : 2 Total number of atoms : 12 Total number of electrons : 184 Atom type 1 (valence electrons) : W 14 -Pseudopotential : ../../../../psps/74_W_14_2.3_2.5_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/74_W_14_2.3_2.5_pbe_n_v1.0.psp8 Atomic mass : 183.84 Pseudocharge radii of atom type 1 : 6.95 0.47 10.05 (x, y, z dir) Number of atoms of type 1 : 4 Atom type 2 (valence electrons) : Se 16 -Pseudopotential : ../../../../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 +Pseudopotential : ../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8 Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 6.95 0.47 9.92 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 2.49 GB -Estimated memory per processor : 53.07 MB +Estimated memory per processor : 10.61 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0156357626E+02 2.829E-01 17.179 -2 -1.0154927836E+02 2.248E-01 5.715 -3 -1.0161445147E+02 1.013E-01 4.934 -4 -1.0163314534E+02 3.184E-02 4.839 -5 -1.0163033149E+02 4.792E-02 4.617 -6 -1.0163470823E+02 2.326E-02 4.434 -7 -1.0163552649E+02 1.036E-02 4.953 -8 -1.0163563448E+02 7.027E-03 4.945 -9 -1.0163566274E+02 6.034E-03 4.525 -10 -1.0163568229E+02 2.309E-03 4.587 -11 -1.0163569087E+02 4.990E-04 4.705 -12 -1.0163569551E+02 2.385E-04 4.121 -13 -1.0163569257E+02 1.174E-04 4.601 -14 -1.0163569421E+02 9.613E-05 4.255 -Total number of SCF: 14 +1 -1.0156384242E+02 2.828E-01 5.628 +2 -1.0155112580E+02 2.207E-01 1.887 +3 -1.0161463534E+02 9.817E-02 1.771 +4 -1.0163350831E+02 2.973E-02 1.789 +5 -1.0162907727E+02 5.189E-02 1.785 +6 -1.0163490648E+02 2.224E-02 1.546 +7 -1.0163559332E+02 8.466E-03 1.709 +8 -1.0163564226E+02 6.817E-03 1.405 +9 -1.0163567358E+02 3.183E-03 1.446 +10 -1.0163568100E+02 2.850E-03 1.509 +11 -1.0163569034E+02 9.399E-04 1.409 +12 -1.0163569109E+02 2.812E-04 1.330 +13 -1.0163569146E+02 8.509E-05 1.271 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0163569421E+02 (Ha/atom) -Total free energy : -1.2196283305E+03 (Ha) -Band structure energy : -2.4792089159E+02 (Ha) -Exchange correlation energy : -2.3733498965E+02 (Ha) +Free energy per atom : -1.0163569146E+02 (Ha/atom) +Total free energy : -1.2196282975E+03 (Ha) +Band structure energy : -2.4792866174E+02 (Ha) +Exchange correlation energy : -2.3733534722E+02 (Ha) Self and correction energy : -1.1722731541E+03 (Ha) --Entropy*kb*T : -2.0823277491E-03 (Ha) -Fermi level : -1.5053561739E-01 (Ha) -RMS force : 4.5183417260E-01 (Ha/Bohr) -Maximum force : 1.1113166713E+00 (Ha/Bohr) -Time for force calculation : 0.728 (sec) -Maximum stress : 1.4999558714E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.9753905657E+03 (GPa) -Time for stress calculation : 0.853 (sec) -MD step time : 84.946 (sec) +-Entropy*kb*T : -2.0853772150E-03 (Ha) +Fermi level : -1.5056685740E-01 (Ha) +RMS force : 4.5154779527E-01 (Ha/Bohr) +Maximum force : 1.1113063702E+00 (Ha/Bohr) +Time for force calculation : 0.386 (sec) +Maximum stress : 1.5028256100E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.2041812117E+01 (GPa) +Time for stress calculation : 0.757 (sec) +MD step time : 29.439 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0158164430E+02 1.416E-01 4.971 -2 -1.0156128592E+02 2.203E-01 5.967 -3 -1.0163590428E+02 4.648E-02 6.158 -4 -1.0163651822E+02 4.198E-02 5.101 -5 -1.0164054197E+02 1.927E-02 4.978 -6 -1.0164119457E+02 1.010E-02 4.918 -7 -1.0164146425E+02 5.500E-03 4.807 -8 -1.0164148363E+02 2.456E-03 4.878 -9 -1.0164149099E+02 1.975E-03 4.652 -10 -1.0164149539E+02 1.093E-03 4.558 -11 -1.0164149444E+02 4.037E-04 4.605 -12 -1.0164149423E+02 1.658E-04 4.351 -13 -1.0164149580E+02 8.403E-05 4.252 +1 -1.0158146249E+02 1.418E-01 1.550 +2 -1.0156057979E+02 2.212E-01 1.775 +3 -1.0163600773E+02 4.599E-02 1.791 +4 -1.0163662050E+02 4.152E-02 1.531 +5 -1.0164055367E+02 1.916E-02 1.443 +6 -1.0164119634E+02 1.007E-02 1.460 +7 -1.0164146403E+02 5.475E-03 1.573 +8 -1.0164148082E+02 2.455E-03 1.454 +9 -1.0164148863E+02 1.979E-03 1.352 +10 -1.0164149296E+02 1.099E-03 1.355 +11 -1.0164149255E+02 3.891E-04 1.334 +12 -1.0164149208E+02 1.639E-04 1.276 +13 -1.0164149364E+02 7.913E-05 1.230 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0164149580E+02 (Ha/atom) -Total free energy : -1.2196979496E+03 (Ha) -Band structure energy : -2.4779504880E+02 (Ha) -Exchange correlation energy : -2.3729909667E+02 (Ha) -Self and correction energy : -1.1722701181E+03 (Ha) --Entropy*kb*T : -1.8846235474E-03 (Ha) -Fermi level : -1.5052093546E-01 (Ha) -RMS force : 4.4150349395E-01 (Ha/Bohr) -Maximum force : 1.0372444463E+00 (Ha/Bohr) -Time for force calculation : 0.731 (sec) -Maximum stress : 1.3952501338E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.8374966915E+03 (GPa) -Time for stress calculation : 0.853 (sec) -MD step time : 67.437 (sec) +Free energy per atom : -1.0164149364E+02 (Ha/atom) +Total free energy : -1.2196979237E+03 (Ha) +Band structure energy : -2.4779495096E+02 (Ha) +Exchange correlation energy : -2.3729911256E+02 (Ha) +Self and correction energy : -1.1722701178E+03 (Ha) +-Entropy*kb*T : -1.8847143392E-03 (Ha) +Fermi level : -1.5052029192E-01 (Ha) +RMS force : 4.4151367337E-01 (Ha/Bohr) +Maximum force : 1.0372273411E+00 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Maximum stress : 1.3952309397E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.1179679613E+01 (GPa) +Time for stress calculation : 0.739 (sec) +MD step time : 21.063 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0151830090E+02 2.693E-01 6.002 -2 -1.0143624105E+02 5.531E-01 6.057 -3 -1.0163511975E+02 1.494E-01 6.348 -4 -1.0165065921E+02 3.567E-02 5.240 -5 -1.0165176233E+02 1.704E-02 5.036 -6 -1.0165214076E+02 1.547E-02 5.156 -7 -1.0165252853E+02 9.710E-03 4.536 -8 -1.0165264618E+02 5.314E-03 4.939 -9 -1.0165267995E+02 2.019E-03 4.789 -10 -1.0165269246E+02 7.487E-04 6.566 -11 -1.0165269214E+02 4.277E-04 4.323 -12 -1.0165269347E+02 1.510E-04 4.396 -13 -1.0165269339E+02 9.354E-05 5.628 +1 -1.0151803337E+02 2.695E-01 1.822 +2 -1.0143657513E+02 5.503E-01 2.056 +3 -1.0163506459E+02 1.480E-01 2.056 +4 -1.0165069113E+02 3.598E-02 1.553 +5 -1.0165182622E+02 1.634E-02 1.456 +6 -1.0165219073E+02 1.528E-02 1.449 +7 -1.0165259908E+02 7.669E-03 1.443 +8 -1.0165262642E+02 5.410E-03 1.482 +9 -1.0165267688E+02 2.072E-03 1.384 +10 -1.0165268968E+02 7.780E-04 1.339 +11 -1.0165268964E+02 4.072E-04 1.321 +12 -1.0165269006E+02 1.236E-04 1.257 +13 -1.0165269097E+02 9.771E-05 1.238 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0165269339E+02 (Ha/atom) -Total free energy : -1.2198323207E+03 (Ha) -Band structure energy : -2.4751161373E+02 (Ha) -Exchange correlation energy : -2.3721760932E+02 (Ha) -Self and correction energy : -1.1722671804E+03 (Ha) --Entropy*kb*T : -1.7360300178E-03 (Ha) -Fermi level : -1.5096208732E-01 (Ha) -RMS force : 4.1240936952E-01 (Ha/Bohr) -Maximum force : 9.4451133025E-01 (Ha/Bohr) -Time for force calculation : 0.727 (sec) -Maximum stress : 1.2600034633E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6593814535E+03 (GPa) -Time for stress calculation : 0.860 (sec) -MD step time : 73.157 (sec) +Free energy per atom : -1.0165269097E+02 (Ha/atom) +Total free energy : -1.2198322917E+03 (Ha) +Band structure energy : -2.4751095618E+02 (Ha) +Exchange correlation energy : -2.3721749735E+02 (Ha) +Self and correction energy : -1.1722671802E+03 (Ha) +-Entropy*kb*T : -1.7364675548E-03 (Ha) +Fermi level : -1.5095747652E-01 (Ha) +RMS force : 4.1248817276E-01 (Ha/Bohr) +Maximum force : 9.4450001586E-01 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Maximum stress : 1.2596112389E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.0092988686E+01 (GPa) +Time for stress calculation : 0.738 (sec) +MD step time : 22.110 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0166389093E+02 1.777E-02 5.623 -2 -1.0166388023E+02 1.291E-02 13.258 -3 -1.0166299943E+02 1.891E-02 5.386 -4 -1.0166353831E+02 1.316E-02 5.520 -5 -1.0166389105E+02 2.142E-03 6.584 -6 -1.0166390092E+02 7.065E-04 5.098 -7 -1.0166390069E+02 3.941E-04 10.888 -8 -1.0166390364E+02 1.630E-04 10.677 -9 -1.0166390211E+02 1.200E-04 11.145 -10 -1.0166390222E+02 6.210E-05 8.070 +1 -1.0166388726E+02 1.770E-02 1.411 +2 -1.0166386099E+02 1.308E-02 1.381 +3 -1.0166103489E+02 3.213E-02 1.408 +4 -1.0166385583E+02 6.000E-03 1.544 +5 -1.0166389572E+02 1.254E-03 1.409 +6 -1.0166390247E+02 7.243E-04 1.308 +7 -1.0166390369E+02 3.338E-04 1.308 +8 -1.0166390237E+02 1.681E-04 1.293 +9 -1.0166390046E+02 1.083E-04 1.263 +10 -1.0166390159E+02 7.872E-05 1.267 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0166390222E+02 (Ha/atom) -Total free energy : -1.2199668266E+03 (Ha) -Band structure energy : -2.4724991220E+02 (Ha) -Exchange correlation energy : -2.3712862991E+02 (Ha) -Self and correction energy : -1.1722644273E+03 (Ha) --Entropy*kb*T : -1.6225256386E-03 (Ha) -Fermi level : -1.5171778944E-01 (Ha) -RMS force : 3.8099443491E-01 (Ha/Bohr) -Maximum force : 8.6368565388E-01 (Ha/Bohr) -Time for force calculation : 0.746 (sec) -Maximum stress : 1.1366560272E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.4969371001E+03 (GPa) -Time for stress calculation : 0.843 (sec) -MD step time : 85.195 (sec) +Free energy per atom : -1.0166390159E+02 (Ha/atom) +Total free energy : -1.2199668191E+03 (Ha) +Band structure energy : -2.4724314808E+02 (Ha) +Exchange correlation energy : -2.3712857571E+02 (Ha) +Self and correction energy : -1.1722644293E+03 (Ha) +-Entropy*kb*T : -1.6232229147E-03 (Ha) +Fermi level : -1.5168016081E-01 (Ha) +RMS force : 3.8120783024E-01 (Ha/Bohr) +Maximum force : 8.6392102008E-01 (Ha/Bohr) +Time for force calculation : 0.389 (sec) +Maximum stress : 1.1367239849E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 9.1083200626E+00 (GPa) +Time for stress calculation : 0.733 (sec) +MD step time : 15.392 (sec) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -1.0167463407E+02 (Ha/atom) -Total free energy : -1.2200956089E+03 (Ha) -RMS force : 3.7140928931E-01 (Ha/Bohr) -Maximum force : 8.8348541259E-01 (Ha/Bohr) -Maximum Stress : 1.1240633256E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.011 (sec) +Free energy per atom : -1.0167463998E+02 (Ha/atom) +Total free energy : -1.2200956797E+03 (Ha) +RMS force : 3.7147739206E-01 (Ha/Bohr) +Maximum force : 8.8366119753E-01 (Ha/Bohr) +Maximum Stress : 1.1245792049E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.007 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0168149363E+02 4.027E-02 5.929 -2 -1.0166734850E+02 9.775E-02 5.587 -3 -1.0168288803E+02 2.280E-02 7.434 -4 -1.0168352356E+02 1.317E-02 7.069 -5 -1.0168343823E+02 1.236E-02 6.415 -6 -1.0168358936E+02 8.228E-03 5.343 -7 -1.0168368095E+02 2.312E-03 7.416 -8 -1.0168368926E+02 1.016E-03 4.772 -9 -1.0168368848E+02 3.929E-04 4.509 -10 -1.0168369098E+02 3.308E-04 4.440 -11 -1.0168368963E+02 1.170E-04 4.401 -12 -1.0168368906E+02 7.861E-05 4.140 +1 -1.0168153695E+02 3.985E-02 1.606 +2 -1.0166759225E+02 9.684E-02 1.528 +3 -1.0168290115E+02 2.264E-02 1.687 +4 -1.0168352085E+02 1.316E-02 1.541 +5 -1.0168344566E+02 1.222E-02 1.483 +6 -1.0168359020E+02 8.200E-03 1.441 +7 -1.0168368054E+02 2.267E-03 1.482 +8 -1.0168368817E+02 9.953E-04 1.333 +9 -1.0168368783E+02 3.610E-04 1.314 +10 -1.0168368959E+02 2.917E-04 1.247 +11 -1.0168368868E+02 1.123E-04 1.290 +12 -1.0168368800E+02 6.166E-05 1.232 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0168368906E+02 (Ha/atom) -Total free energy : -1.2202042687E+03 (Ha) -Band structure energy : -2.4676019063E+02 (Ha) -Exchange correlation energy : -2.3695467143E+02 (Ha) -Self and correction energy : -1.1722592729E+03 (Ha) --Entropy*kb*T : -1.4140076680E-03 (Ha) -Fermi level : -1.5328478253E-01 (Ha) -RMS force : 3.2752012572E-01 (Ha/Bohr) -Maximum force : 7.4461912290E-01 (Ha/Bohr) -Time for force calculation : 0.898 (sec) -Maximum stress : 9.4308261906E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.2420075442E+03 (GPa) -Time for stress calculation : 0.824 (sec) -MD step time : 70.813 (sec) +Free energy per atom : -1.0168368800E+02 (Ha/atom) +Total free energy : -1.2202042560E+03 (Ha) +Band structure energy : -2.4676212940E+02 (Ha) +Exchange correlation energy : -2.3695467499E+02 (Ha) +Self and correction energy : -1.1722592748E+03 (Ha) +-Entropy*kb*T : -1.4143756831E-03 (Ha) +Fermi level : -1.5329569526E-01 (Ha) +RMS force : 3.2747445274E-01 (Ha/Bohr) +Maximum force : 7.4447796721E-01 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Maximum stress : 9.4307966007E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 7.5566905446E+00 (GPa) +Time for stress calculation : 0.736 (sec) +MD step time : 19.257 (sec) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -1.0169324862E+02 (Ha/atom) -Total free energy : -1.2203189834E+03 (Ha) -RMS force : 3.1129698724E-01 (Ha/Bohr) -Maximum force : 7.1408664678E-01 (Ha/Bohr) -Maximum Stress : 8.9604382517E-01 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.017 (sec) +Free energy per atom : -1.0169324986E+02 (Ha/atom) +Total free energy : -1.2203189983E+03 (Ha) +RMS force : 3.1129344610E-01 (Ha/Bohr) +Maximum force : 7.1408803835E-01 (Ha/Bohr) +Maximum Stress : 8.9657942510E-01 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.007 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0170014913E+02 2.283E-02 4.978 -2 -1.0169824069E+02 4.022E-02 4.676 -3 -1.0170029828E+02 1.490E-02 4.844 -4 -1.0170024798E+02 1.302E-02 4.462 -5 -1.0170042706E+02 4.082E-03 4.393 -6 -1.0170045687E+02 2.556E-03 4.356 -7 -1.0170046064E+02 1.153E-03 4.327 -8 -1.0170046361E+02 3.985E-04 4.210 -9 -1.0170046466E+02 1.045E-04 4.189 -10 -1.0170046529E+02 9.450E-05 4.031 -Total number of SCF: 10 +1 -1.0170013395E+02 2.306E-02 1.614 +2 -1.0169807862E+02 4.148E-02 1.556 +3 -1.0170029708E+02 1.492E-02 1.732 +4 -1.0170025152E+02 1.295E-02 1.442 +5 -1.0170042286E+02 4.275E-03 1.401 +6 -1.0170045610E+02 2.600E-03 1.383 +7 -1.0170046074E+02 1.123E-03 1.356 +8 -1.0170046349E+02 3.948E-04 1.330 +9 -1.0170046442E+02 9.245E-05 1.308 +Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0170046529E+02 (Ha/atom) -Total free energy : -1.2204055835E+03 (Ha) -Band structure energy : -2.4631625188E+02 (Ha) -Exchange correlation energy : -2.3678984092E+02 (Ha) -Self and correction energy : -1.1722569333E+03 (Ha) --Entropy*kb*T : -1.1730040100E-03 (Ha) -Fermi level : -1.5473744285E-01 (Ha) -RMS force : 2.8245754301E-01 (Ha/Bohr) -Maximum force : 6.4481940747E-01 (Ha/Bohr) -Time for force calculation : 0.702 (sec) -Maximum stress : 7.9491009760E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.0468694028E+03 (GPa) -Time for stress calculation : 0.826 (sec) -MD step time : 46.858 (sec) +Free energy per atom : -1.0170046442E+02 (Ha/atom) +Total free energy : -1.2204055731E+03 (Ha) +Band structure energy : -2.4631725558E+02 (Ha) +Exchange correlation energy : -2.3678989501E+02 (Ha) +Self and correction energy : -1.1722569341E+03 (Ha) +-Entropy*kb*T : -1.1707823493E-03 (Ha) +Fermi level : -1.5474504230E-01 (Ha) +RMS force : 2.8259679222E-01 (Ha/Bohr) +Maximum force : 6.4586577848E-01 (Ha/Bohr) +Time for force calculation : 0.384 (sec) +Maximum stress : 7.9556825126E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 6.3747139679E+00 (GPa) +Time for stress calculation : 0.741 (sec) +MD step time : 15.125 (sec) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -1.0170743887E+02 (Ha/atom) -Total free energy : -1.2204892664E+03 (Ha) -RMS force : 2.5521665119E-01 (Ha/Bohr) -Maximum force : 5.3976168804E-01 (Ha/Bohr) -Maximum Stress : 7.8556658116E-01 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.009 (sec) +Free energy per atom : -1.0170745739E+02 (Ha/atom) +Total free energy : -1.2204894887E+03 (Ha) +RMS force : 2.5543136687E-01 (Ha/Bohr) +Maximum force : 5.4090821421E-01 (Ha/Bohr) +Maximum Stress : 7.8642929612E-01 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.007 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0171291445E+02 3.720E-02 5.037 -2 -1.0170342049E+02 9.294E-02 4.837 -3 -1.0171437378E+02 1.904E-02 5.100 -4 -1.0171457982E+02 1.288E-02 4.519 -5 -1.0171444305E+02 9.581E-03 4.481 -6 -1.0171460127E+02 3.817E-03 4.428 -7 -1.0171463285E+02 2.481E-03 4.321 -8 -1.0171463759E+02 1.140E-03 4.223 -9 -1.0171463945E+02 4.020E-04 4.303 -10 -1.0171463810E+02 2.178E-04 4.158 -11 -1.0171463849E+02 7.120E-05 4.182 -Total number of SCF: 11 +1 -1.0171294439E+02 3.716E-02 1.599 +2 -1.0170372407E+02 9.253E-02 1.619 +3 -1.0171437276E+02 1.898E-02 1.782 +4 -1.0171457460E+02 1.296E-02 1.444 +5 -1.0171444466E+02 9.495E-03 1.483 +6 -1.0171459895E+02 3.871E-03 1.398 +7 -1.0171463232E+02 2.473E-03 1.361 +8 -1.0171463664E+02 1.143E-03 1.314 +9 -1.0171463833E+02 3.820E-04 1.336 +10 -1.0171463777E+02 7.931E-05 1.395 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0171463849E+02 (Ha/atom) -Total free energy : -1.2205756619E+03 (Ha) -Band structure energy : -2.4589038646E+02 (Ha) -Exchange correlation energy : -2.3663282321E+02 (Ha) -Self and correction energy : -1.1722539499E+03 (Ha) --Entropy*kb*T : -8.9978523871E-04 (Ha) -Fermi level : -1.5588225079E-01 (Ha) -RMS force : 2.4297549819E-01 (Ha/Bohr) -Maximum force : 5.5249188553E-01 (Ha/Bohr) -Time for force calculation : 0.700 (sec) -Maximum stress : 6.5918709270E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.6812684876E+02 (GPa) -Time for stress calculation : 0.820 (sec) -MD step time : 52.131 (sec) +Free energy per atom : -1.0171463777E+02 (Ha/atom) +Total free energy : -1.2205756532E+03 (Ha) +Band structure energy : -2.4589005358E+02 (Ha) +Exchange correlation energy : -2.3663295846E+02 (Ha) +Self and correction energy : -1.1722539478E+03 (Ha) +-Entropy*kb*T : -8.9931200608E-04 (Ha) +Fermi level : -1.5587710070E-01 (Ha) +RMS force : 2.4304912021E-01 (Ha/Bohr) +Maximum force : 5.5263103000E-01 (Ha/Bohr) +Time for force calculation : 0.397 (sec) +Maximum stress : 6.6012990200E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 5.2894761703E+00 (GPa) +Time for stress calculation : 0.760 (sec) +MD step time : 16.882 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 480.837 sec +Total walltime : 140.938 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refaimd b/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refaimd index d2f4a502..7a3cdbb4 100644 --- a/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refaimd +++ b/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refaimd @@ -16,22 +16,23 @@ :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_ST: (DEBUG mode only) Tags ending in 'ST' describe statistics. Printed are the mean and standard deviation, respectively. :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr :MDSTEP: 1 -:MDTM: 84.95 +:MDTM: 37.16 :TWIST: 0.066700480967936 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -1.0162916266E+02 +:TEN: -1.0162915991E+02 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -1.0163569421E+02 -:UEN: -1.0163552068E+02 -:TSEN: -1.7352731242E-04 +:FEN: -1.0163569146E+02 +:UEN: -1.0163551767E+02 +:TSEN: -1.7378143458E-04 :R: 2.6142982157E+01 8.9831453632E-01 5.1496000000E-01 2.3160320900E+01 1.2159852832E+01 6.2800000000E-01 @@ -59,545 +60,675 @@ 1.1861872727E-04 1.6538931118E-04 1.1168378735E-04 -3.7334126528E-04 -4.6494025759E-05 1.8177229889E-05 :F: - 2.1891801176E-01 1.6050548447E-02 1.8770849589E-01 - 2.4351399611E-02 -3.1131479336E-01 4.8018530768E-02 - -1.9755963010E-02 -3.2359607771E-01 7.4092456397E-02 - 4.0752832535E-01 9.0617156149E-02 8.3543039656E-04 - -5.6466340925E-01 6.1865556353E-01 4.4452846034E-01 - 4.3801151901E-03 3.7072117914E-02 -9.4265770921E-03 - -1.9335981176E-01 -1.3332102145E-02 -1.1282754155E-01 - 1.7991176371E-01 2.5942011971E-01 -5.3798407728E-02 - -5.0881681188E-01 -8.0861881046E-01 -5.6768460903E-01 - 8.6838488007E-01 3.0672064014E-01 -5.0464550575E-02 - -4.4959401568E-01 -4.7591237826E-02 5.2310848138E-02 - -9.6765468415E-03 4.4198338552E-02 -1.3292535957E-02 + 2.1889944296E-01 1.5840818499E-02 1.8785512988E-01 + 2.4362902487E-02 -3.1119176254E-01 4.7915916511E-02 + -1.9642510685E-02 -3.2354032508E-01 7.3528463344E-02 + 4.0724334076E-01 9.0687747034E-02 7.7424469122E-04 + -5.6500025239E-01 6.1821940979E-01 4.4374717055E-01 + 4.6333815835E-03 3.7945440520E-02 -9.5988759479E-03 + -1.9306715722E-01 -1.3199168337E-02 -1.1255460076E-01 + 1.7941355598E-01 2.5906859848E-01 -5.3304672924E-02 + -5.0836934903E-01 -8.0871444987E-01 -5.6792903772E-01 + 8.6814847489E-01 3.0638948695E-01 -5.0589580585E-02 + -4.4848088437E-01 -4.7796660672E-02 5.2917314938E-02 + -9.1834362856E-03 4.3402643705E-02 -1.2761471973E-02 :STRIO: -6.8511584947E-02 :STRESS: - -1.4999558714E+00 + -1.5028256100E+00 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 0.0000000000E+00 +:TENST: -1.0162915991E+02 0.0000000000E+00 +:KENST: 6.5315488496E-03 0.0000000000E+00 +:FENST: -1.0163569146E+02 0.0000000000E+00 +:UENST: -1.0163551767E+02 0.0000000000E+00 +:TSENST: -1.7378143458E-04 0.0000000000E+00 +:AVGV: + 2.3641312271E-04 + 2.3591723252E-04 +:MAXV: + 2.9861798049E-04 + 4.4483862127E-04 :MIND: -W - W: 5.1880535031E+00 -Se - Se: 3.0109489479E+00 -W - Se: 3.1749062587E+00 +W - W: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +W - Se: 0.0000000000E+00 :MDSTEP: 2 -:MDTM: 67.35 +:MDTM: 20.87 :TWIST: 0.066700480967936 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -1.0163496425E+02 +:TEN: -1.0163496209E+02 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -1.0164149580E+02 -:UEN: -1.0164133875E+02 -:TSEN: -1.5705196229E-04 +:FEN: -1.0164149364E+02 +:UEN: -1.0164133658E+02 +:TSEN: -1.5705952826E-04 :R: - 1.6813767453E+01 2.0044313768E+01 5.2845285045E-01 - 2.3163033703E+01 1.2154542483E+01 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-8.0966506873E-03 5.8472896161E-02 -2.5934775620E-03 + -1.5473150568E-01 -1.5193452445E-02 -7.4829827093E-02 + 1.7123086035E-02 2.1740497164E-01 -4.6806750186E-02 + -3.6979488118E-01 -2.9391214672E-01 -2.6353195643E-01 + 3.8469799270E-01 1.4129224583E-01 -1.2730909223E-02 + -2.7498978242E-01 -5.0504757638E-02 3.7676454730E-02 + 3.6657934766E-03 5.6744903127E-02 1.8740535450E-02 :STRIO: - -1.9536595222E-02 + -1.9534485273E-02 :STRESS: - -7.8556658116E-01 + -7.8642929612E-01 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 4.3158372875E-05 +:TENST: -1.0166605482E+02 2.4374080643E-02 +:KENST: 6.5315488496E-03 1.4257906836E-10 +:FENST: -1.0167258637E+02 2.4374080717E-02 +:UENST: -1.0167249456E+02 2.4425725833E-02 +:TSENST: -9.1805000518E-05 6.8038067068E-05 +:AVGV: + 1.0123184276E-04 + 2.9276012339E-04 +:MAXV: + 1.0935828609E-04 + 6.1131580235E-04 :MIND: -W - W: 5.1911767271E+00 -Se - Se: 3.4826190312E+00 -W - Se: 3.4893916432E+00 +W - W: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +W - Se: 0.0000000000E+00 :MDSTEP: 10 -:MDTM: 52.11 +:MDTM: 16.76 :TWIST: 0.066700480967936 :TEL: 315.775024804068 :TIO: 1500 -:TEN: -1.0170810694E+02 +:TEN: -1.0170810622E+02 :KEN: 6.5315488496E-03 :KENIG: 7.1253260178E-03 -:FEN: -1.0171463849E+02 -:UEN: -1.0171456351E+02 -:TSEN: -7.4982103226E-05 +:FEN: -1.0171463777E+02 +:UEN: -1.0171456283E+02 +:TSEN: -7.4942667173E-05 :R: - 1.6832678085E+01 2.0084475524E+01 5.7213847206E-01 - 2.3174375101E+01 1.2097074881E+01 6.6036056210E-01 - 2.4920975747E+01 7.9747676328E+00 3.2913865335E+00 - 2.0734841746E+01 1.6040567085E+01 3.3325234369E+00 - 2.0424116491E+01 1.0374656540E+01 4.9278546103E+00 - 2.4848669585E+01 1.5563503646E+01 6.2653757267E+00 - 1.9220547008E+01 1.2457885756E+01 6.3505368426E-01 - 1.6815772166E+01 2.4162792716E+01 6.2387979854E+00 - 2.1342536289E+01 7.5768474471E+00 2.9690217097E+00 - 2.8204776915E+01 9.2616820727E+00 3.1104249314E+00 - 1.7009361260E+01 1.5265779295E+01 3.1793949866E+00 - 2.1041095674E+01 2.0385355902E+01 3.1418247342E+00 + 1.6832668925E+01 2.0084478598E+01 5.7213206427E-01 + 2.3174364240E+01 1.2097112775E+01 6.6034654619E-01 + 2.4920996167E+01 7.9747692738E+00 3.2913716514E+00 + 2.0734807880E+01 1.6040568926E+01 3.3325157822E+00 + 2.0424040540E+01 1.0374660943E+01 4.9278557870E+00 + 2.4848633266E+01 1.5563550949E+01 6.2653232128E+00 + 1.9220484564E+01 1.2457967642E+01 6.3516256158E-01 + 1.6815750706E+01 2.4162840060E+01 6.2388264282E+00 + 2.1342509704E+01 7.5768311257E+00 2.9690343527E+00 + 2.8204835666E+01 9.2616808740E+00 3.1104368429E+00 + 1.7009559785E+01 1.5265710372E+01 3.1793752809E+00 + 2.1041171526E+01 2.0385256263E+01 3.1418339120E+00 :V: - 6.3545319000E-05 5.1928607881E-05 6.3213107284E-05 - 1.8341545405E-05 -9.6592339946E-05 9.3139203836E-06 - 4.2768593739E-05 -9.1202554240E-05 3.6759995060E-05 - 1.0727641050E-04 2.3524908994E-05 -1.0936081503E-05 - -3.0756580258E-04 2.1808452080E-04 1.5003994457E-04 - -1.3960625245E-05 5.2022707163E-05 -1.4731747202E-05 - -1.6199495314E-04 -6.8127215734E-06 -8.6675318425E-05 - 2.4431583707E-05 2.2309180153E-04 -3.6803873742E-05 - -4.2783416954E-04 -3.5115270412E-04 -2.7045792791E-04 - 4.7155120546E-04 1.7348111762E-04 -2.3211382444E-05 - -3.0880723860E-04 -3.2603749936E-05 4.6108132522E-05 - -7.2781516737E-06 4.0821424361E-05 6.7767708400E-06 + 6.3454714413E-05 5.1915716225E-05 6.3165957413E-05 + 1.8290966247E-05 -9.6458378264E-05 9.2683482510E-06 + 4.2749911097E-05 -9.1135361671E-05 3.6741731132E-05 + 1.0719263914E-04 2.3509470846E-05 -1.0939269506E-05 + -3.0754856676E-04 2.1828409043E-04 1.5021652798E-04 + -1.4147986565E-05 5.1931031320E-05 -1.4870866012E-05 + -1.6206048301E-04 -6.6047048153E-06 -8.6355122994E-05 + 2.4426666257E-05 2.2307843999E-04 -3.6671265946E-05 + -4.2796511907E-04 -3.5117479689E-04 -2.7055964080E-04 + 4.7176780341E-04 1.7362714560E-04 -2.3213695594E-05 + -3.0831117491E-04 -3.2732592114E-05 4.6044464560E-05 + -7.2067100871E-06 4.0577946330E-05 6.7199874465E-06 :F: - 1.2294976597E-01 1.1868427816E-01 1.3005268992E-01 - 3.9641080073E-02 -2.1225590054E-01 2.5715376156E-02 - 1.0292722384E-01 -1.6698347469E-01 8.1421509102E-02 - 2.4208624055E-01 4.4168799248E-02 -2.7985386814E-02 - -2.8707271935E-01 1.6595949403E-01 1.2603621769E-01 - -9.8224304661E-03 3.9570386526E-02 -1.6668099802E-02 - -1.4711981148E-01 1.5627440850E-02 -8.3724153337E-02 - 3.0560977171E-02 1.8052407648E-01 -1.8980364508E-02 - -3.8718265708E-01 -3.1326870037E-01 -2.3916436816E-01 - 3.7648770524E-01 1.5232276078E-01 -2.6216889176E-02 - -2.7025789268E-01 -1.4652991607E-02 5.2491932614E-02 - -1.5359492163E-02 3.1790843548E-02 -2.9784636873E-03 + 1.2296067480E-01 1.1880777132E-01 1.3007960008E-01 + 3.9759344430E-02 -2.1219575260E-01 2.5685940362E-02 + 1.0310383586E-01 -1.6671121568E-01 8.1366591495E-02 + 2.4218524023E-01 4.4327401235E-02 -2.7966587390E-02 + -2.8688875739E-01 1.6584096013E-01 1.2616164560E-01 + -9.7689551824E-03 3.9496558574E-02 -1.6632991500E-02 + -1.4707857347E-01 1.5477022663E-02 -8.3871902489E-02 + 3.0581331171E-02 1.8044183663E-01 -1.9017894652E-02 + -3.8746853959E-01 -3.1316291578E-01 -2.3916139807E-01 + 3.7683024336E-01 1.5266316993E-01 -2.6255099677E-02 + -2.7064642384E-01 -1.4613832401E-02 5.2620233908E-02 + -1.5389395680E-02 3.1964924829E-02 -3.0081376733E-03 :STRIO: - -2.0696320403E-02 + -2.0700049059E-02 :STRESS: - -6.5918709270E-01 + -6.6012990200E-01 +:TELST: 3.1577502480E+02 0.0000000000E+00 +:TIOST: 1.5000000000E+03 3.7376247296E-05 +:TENST: -1.0167025996E+02 2.6340749002E-02 +:KENST: 6.5315488496E-03 1.4257906836E-10 +:FENST: -1.0167679151E+02 2.6340749071E-02 +:UENST: -1.0167670139E+02 2.6386189016E-02 +:TSENST: -9.0118767184E-05 6.4744506786E-05 +:AVGV: + 1.0488871480E-04 + 2.9344466445E-04 +:MAXV: + 1.1028429046E-04 + 6.1618211622E-04 :MIND: -W - W: 5.1929113733E+00 -Se - Se: 3.5367014264E+00 -W - Se: 3.5316067149E+00 +W - W: 0.0000000000E+00 +Se - Se: 0.0000000000E+00 +W - Se: 0.0000000000E+00 diff --git a/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refout b/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refout index a18df6bd..45e7ca0e 100644 --- a/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refout +++ b/tests/mlff/WSe2_cyclix_mlff/standard/WSe2_cyclix_mlff.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version Dec 11, 2024) * +* SPARC (version September 04, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Wed Mar 19 22:36:00 2025 * +* Start time: Wed Sep 24 15:33:39 2025 * *************************************************************************** Input parameters *************************************************************************** @@ -17,6 +17,7 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 315.775024804068 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 115 CHEB_DEGREE: 70 CHEFSI_BOUND_FLAG: 0 @@ -87,14 +88,14 @@ Density: 4.4466853079E-01 (amu/Bohr^3), 4.9828991110E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 +NP_BAND_PARAL: 115 NP_DOMAIN_PARAL: 2 1 1 -NP_DOMAIN_PHI_PARAL: 4 4 3 +NP_DOMAIN_PHI_PARAL: 8 6 5 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 +Number of processors : 240 Mesh spacing in x-direction : 0.248222 (Bohr) Mesh spacing in y-direction : 0.00974137 (Bohr) Mesh spacing in z-direction : 0.1256 (Bohr) @@ -114,275 +115,272 @@ Atomic mass : 78.971 Pseudocharge radii of atom type 2 : 6.95 0.47 9.92 (x, y, z dir) Number of atoms of type 2 : 8 Estimated total memory usage : 2.49 GB -Estimated memory per processor : 53.07 MB +Estimated memory per processor : 10.61 MB =================================================================== Self Consistent Field (SCF#1) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0156357626E+02 2.829E-01 17.179 -2 -1.0154927836E+02 2.248E-01 5.715 -3 -1.0161445147E+02 1.013E-01 4.934 -4 -1.0163314534E+02 3.184E-02 4.839 -5 -1.0163033149E+02 4.792E-02 4.617 -6 -1.0163470823E+02 2.326E-02 4.434 -7 -1.0163552649E+02 1.036E-02 4.953 -8 -1.0163563448E+02 7.027E-03 4.945 -9 -1.0163566274E+02 6.034E-03 4.525 -10 -1.0163568229E+02 2.309E-03 4.587 -11 -1.0163569087E+02 4.990E-04 4.705 -12 -1.0163569551E+02 2.385E-04 4.121 -13 -1.0163569257E+02 1.174E-04 4.601 -14 -1.0163569421E+02 9.613E-05 4.255 -Total number of SCF: 14 +1 -1.0156384242E+02 2.828E-01 5.671 +2 -1.0155112580E+02 2.207E-01 1.901 +3 -1.0161463534E+02 9.817E-02 1.786 +4 -1.0163350831E+02 2.973E-02 1.687 +5 -1.0162907727E+02 5.189E-02 1.696 +6 -1.0163490648E+02 2.224E-02 1.560 +7 -1.0163559332E+02 8.466E-03 1.709 +8 -1.0163564226E+02 6.817E-03 1.412 +9 -1.0163567358E+02 3.183E-03 1.471 +10 -1.0163568100E+02 2.850E-03 1.590 +11 -1.0163569034E+02 9.399E-04 1.430 +12 -1.0163569109E+02 2.812E-04 1.301 +13 -1.0163569146E+02 8.509E-05 1.363 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0163569421E+02 (Ha/atom) -Total free energy : -1.2196283305E+03 (Ha) -Band structure energy : -2.4792089159E+02 (Ha) -Exchange correlation energy : -2.3733498965E+02 (Ha) +Free energy per atom : -1.0163569146E+02 (Ha/atom) +Total free energy : -1.2196282975E+03 (Ha) +Band structure energy : -2.4792866174E+02 (Ha) +Exchange correlation energy : -2.3733534722E+02 (Ha) Self and correction energy : -1.1722731541E+03 (Ha) --Entropy*kb*T : -2.0823277491E-03 (Ha) -Fermi level : -1.5053561739E-01 (Ha) -RMS force : 4.5183417260E-01 (Ha/Bohr) -Maximum force : 1.1113166713E+00 (Ha/Bohr) -Time for force calculation : 0.728 (sec) -Maximum stress : 1.4999558714E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.9753905657E+03 (GPa) -Time for stress calculation : 0.853 (sec) -MD step time : 84.946 (sec) +-Entropy*kb*T : -2.0853772150E-03 (Ha) +Fermi level : -1.5056685740E-01 (Ha) +RMS force : 4.5154779527E-01 (Ha/Bohr) +Maximum force : 1.1113063702E+00 (Ha/Bohr) +Time for force calculation : 0.398 (sec) +Maximum stress : 1.5028256100E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.2041812117E+01 (GPa) +Time for stress calculation : 0.748 (sec) +MD step time : 29.692 (sec) =================================================================== Self Consistent Field (SCF#2) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0158164430E+02 1.416E-01 4.971 -2 -1.0156128592E+02 2.203E-01 5.967 -3 -1.0163590428E+02 4.648E-02 6.158 -4 -1.0163651822E+02 4.198E-02 5.101 -5 -1.0164054197E+02 1.927E-02 4.978 -6 -1.0164119457E+02 1.010E-02 4.918 -7 -1.0164146425E+02 5.500E-03 4.807 -8 -1.0164148363E+02 2.456E-03 4.878 -9 -1.0164149099E+02 1.975E-03 4.652 -10 -1.0164149539E+02 1.093E-03 4.558 -11 -1.0164149444E+02 4.037E-04 4.605 -12 -1.0164149423E+02 1.658E-04 4.351 -13 -1.0164149580E+02 8.403E-05 4.252 +1 -1.0158146249E+02 1.418E-01 1.483 +2 -1.0156057979E+02 2.212E-01 1.770 +3 -1.0163600773E+02 4.599E-02 1.858 +4 -1.0163662050E+02 4.152E-02 1.528 +5 -1.0164055367E+02 1.916E-02 1.565 +6 -1.0164119634E+02 1.007E-02 1.459 +7 -1.0164146403E+02 5.475E-03 1.447 +8 -1.0164148082E+02 2.455E-03 1.462 +9 -1.0164148863E+02 1.979E-03 1.355 +10 -1.0164149296E+02 1.099E-03 1.410 +11 -1.0164149255E+02 3.891E-04 1.359 +12 -1.0164149208E+02 1.639E-04 1.251 +13 -1.0164149364E+02 7.913E-05 1.364 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0164149580E+02 (Ha/atom) -Total free energy : -1.2196979496E+03 (Ha) -Band structure energy : -2.4779504880E+02 (Ha) -Exchange correlation energy : -2.3729909667E+02 (Ha) -Self and correction energy : -1.1722701181E+03 (Ha) --Entropy*kb*T : -1.8846235474E-03 (Ha) -Fermi level : -1.5052093546E-01 (Ha) -RMS force : 4.4150349395E-01 (Ha/Bohr) -Maximum force : 1.0372444463E+00 (Ha/Bohr) -Time for force calculation : 0.731 (sec) -Maximum stress : 1.3952501338E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.8374966915E+03 (GPa) -Time for stress calculation : 0.853 (sec) -MD step time : 67.437 (sec) +Free energy per atom : -1.0164149364E+02 (Ha/atom) +Total free energy : -1.2196979237E+03 (Ha) +Band structure energy : -2.4779495096E+02 (Ha) +Exchange correlation energy : -2.3729911256E+02 (Ha) +Self and correction energy : -1.1722701178E+03 (Ha) +-Entropy*kb*T : -1.8847143392E-03 (Ha) +Fermi level : -1.5052029192E-01 (Ha) +RMS force : 4.4151367337E-01 (Ha/Bohr) +Maximum force : 1.0372273411E+00 (Ha/Bohr) +Time for force calculation : 0.387 (sec) +Maximum stress : 1.3952309397E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.1179679613E+01 (GPa) +Time for stress calculation : 0.739 (sec) +MD step time : 21.234 (sec) =================================================================== Self Consistent Field (SCF#3) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0151830090E+02 2.693E-01 6.002 -2 -1.0143624105E+02 5.531E-01 6.057 -3 -1.0163511975E+02 1.494E-01 6.348 -4 -1.0165065921E+02 3.567E-02 5.240 -5 -1.0165176233E+02 1.704E-02 5.036 -6 -1.0165214076E+02 1.547E-02 5.156 -7 -1.0165252853E+02 9.710E-03 4.536 -8 -1.0165264618E+02 5.314E-03 4.939 -9 -1.0165267995E+02 2.019E-03 4.789 -10 -1.0165269246E+02 7.487E-04 6.566 -11 -1.0165269214E+02 4.277E-04 4.323 -12 -1.0165269347E+02 1.510E-04 4.396 -13 -1.0165269339E+02 9.354E-05 5.628 +1 -1.0151803337E+02 2.695E-01 1.801 +2 -1.0143657513E+02 5.503E-01 1.947 +3 -1.0163506459E+02 1.480E-01 2.080 +4 -1.0165069113E+02 3.598E-02 1.545 +5 -1.0165182622E+02 1.634E-02 1.542 +6 -1.0165219073E+02 1.528E-02 1.472 +7 -1.0165259908E+02 7.669E-03 1.441 +8 -1.0165262642E+02 5.410E-03 1.491 +9 -1.0165267688E+02 2.072E-03 1.396 +10 -1.0165268968E+02 7.780E-04 1.380 +11 -1.0165268964E+02 4.072E-04 1.280 +12 -1.0165269006E+02 1.236E-04 1.254 +13 -1.0165269097E+02 9.771E-05 1.269 Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0165269339E+02 (Ha/atom) -Total free energy : -1.2198323207E+03 (Ha) -Band structure energy : -2.4751161373E+02 (Ha) -Exchange correlation energy : -2.3721760932E+02 (Ha) -Self and correction energy : -1.1722671804E+03 (Ha) --Entropy*kb*T : -1.7360300178E-03 (Ha) -Fermi level : -1.5096208732E-01 (Ha) -RMS force : 4.1240936952E-01 (Ha/Bohr) -Maximum force : 9.4451133025E-01 (Ha/Bohr) -Time for force calculation : 0.727 (sec) -Maximum stress : 1.2600034633E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.6593814535E+03 (GPa) -Time for stress calculation : 0.860 (sec) -MD step time : 73.157 (sec) +Free energy per atom : -1.0165269097E+02 (Ha/atom) +Total free energy : -1.2198322917E+03 (Ha) +Band structure energy : -2.4751095618E+02 (Ha) +Exchange correlation energy : -2.3721749735E+02 (Ha) +Self and correction energy : -1.1722671802E+03 (Ha) +-Entropy*kb*T : -1.7364675548E-03 (Ha) +Fermi level : -1.5095747652E-01 (Ha) +RMS force : 4.1248817276E-01 (Ha/Bohr) +Maximum force : 9.4450001586E-01 (Ha/Bohr) +Time for force calculation : 0.390 (sec) +Maximum stress : 1.2596112389E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 1.0092988686E+01 (GPa) +Time for stress calculation : 0.748 (sec) +MD step time : 22.156 (sec) =================================================================== Self Consistent Field (SCF#4) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0166389093E+02 1.777E-02 5.623 -2 -1.0166388023E+02 1.291E-02 13.258 -3 -1.0166299943E+02 1.891E-02 5.386 -4 -1.0166353831E+02 1.316E-02 5.520 -5 -1.0166389105E+02 2.142E-03 6.584 -6 -1.0166390092E+02 7.065E-04 5.098 -7 -1.0166390069E+02 3.941E-04 10.888 -8 -1.0166390364E+02 1.630E-04 10.677 -9 -1.0166390211E+02 1.200E-04 11.145 -10 -1.0166390222E+02 6.210E-05 8.070 +1 -1.0166388726E+02 1.770E-02 1.411 +2 -1.0166386099E+02 1.308E-02 1.397 +3 -1.0166103489E+02 3.213E-02 1.382 +4 -1.0166385583E+02 6.000E-03 1.574 +5 -1.0166389572E+02 1.254E-03 1.413 +6 -1.0166390247E+02 7.243E-04 1.389 +7 -1.0166390369E+02 3.338E-04 1.302 +8 -1.0166390237E+02 1.681E-04 1.258 +9 -1.0166390046E+02 1.083E-04 1.230 +10 -1.0166390159E+02 7.872E-05 1.305 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0166390222E+02 (Ha/atom) -Total free energy : -1.2199668266E+03 (Ha) -Band structure energy : -2.4724991220E+02 (Ha) -Exchange correlation energy : -2.3712862991E+02 (Ha) -Self and correction energy : -1.1722644273E+03 (Ha) --Entropy*kb*T : -1.6225256386E-03 (Ha) -Fermi level : -1.5171778944E-01 (Ha) -RMS force : 3.8099443491E-01 (Ha/Bohr) -Maximum force : 8.6368565388E-01 (Ha/Bohr) -Time for force calculation : 0.746 (sec) -Maximum stress : 1.1366560272E+00 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.4969371001E+03 (GPa) -Time for stress calculation : 0.843 (sec) -MD step time : 85.195 (sec) +Free energy per atom : -1.0166390159E+02 (Ha/atom) +Total free energy : -1.2199668191E+03 (Ha) +Band structure energy : -2.4724314808E+02 (Ha) +Exchange correlation energy : -2.3712857571E+02 (Ha) +Self and correction energy : -1.1722644293E+03 (Ha) +-Entropy*kb*T : -1.6232229147E-03 (Ha) +Fermi level : -1.5168016081E-01 (Ha) +RMS force : 3.8120783024E-01 (Ha/Bohr) +Maximum force : 8.6392102008E-01 (Ha/Bohr) +Time for force calculation : 0.388 (sec) +Maximum stress : 1.1367239849E+00 (Ha/Bohr) +Maximum stress equiv. to periodic : 9.1083200626E+00 (GPa) +Time for stress calculation : 0.738 (sec) +MD step time : 15.466 (sec) ==================================================================== Energy and force calculation (MLFF #5) ==================================================================== -Free energy per atom : -1.0167463407E+02 (Ha/atom) -Total free energy : -1.2200956089E+03 (Ha) -RMS force : 3.7140928931E-01 (Ha/Bohr) -Maximum force : 8.8348541259E-01 (Ha/Bohr) -Maximum Stress : 1.1240633256E+00 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.011 (sec) +Free energy per atom : -1.0167463998E+02 (Ha/atom) +Total free energy : -1.2200956797E+03 (Ha) +RMS force : 3.7147739206E-01 (Ha/Bohr) +Maximum force : 8.8366119753E-01 (Ha/Bohr) +Maximum Stress : 1.1245792049E+00 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.012 (sec) =================================================================== Self Consistent Field (SCF#6) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0168149363E+02 4.027E-02 5.929 -2 -1.0166734850E+02 9.775E-02 5.587 -3 -1.0168288803E+02 2.280E-02 7.434 -4 -1.0168352356E+02 1.317E-02 7.069 -5 -1.0168343823E+02 1.236E-02 6.415 -6 -1.0168358936E+02 8.228E-03 5.343 -7 -1.0168368095E+02 2.312E-03 7.416 -8 -1.0168368926E+02 1.016E-03 4.772 -9 -1.0168368848E+02 3.929E-04 4.509 -10 -1.0168369098E+02 3.308E-04 4.440 -11 -1.0168368963E+02 1.170E-04 4.401 -12 -1.0168368906E+02 7.861E-05 4.140 +1 -1.0168153695E+02 3.985E-02 1.619 +2 -1.0166759225E+02 9.684E-02 1.528 +3 -1.0168290115E+02 2.264E-02 1.774 +4 -1.0168352085E+02 1.316E-02 1.513 +5 -1.0168344566E+02 1.222E-02 1.591 +6 -1.0168359020E+02 8.200E-03 1.397 +7 -1.0168368054E+02 2.267E-03 1.428 +8 -1.0168368817E+02 9.953E-04 1.328 +9 -1.0168368783E+02 3.610E-04 1.295 +10 -1.0168368959E+02 2.917E-04 1.305 +11 -1.0168368868E+02 1.123E-04 1.283 +12 -1.0168368800E+02 6.166E-05 1.227 Total number of SCF: 12 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0168368906E+02 (Ha/atom) -Total free energy : -1.2202042687E+03 (Ha) -Band structure energy : -2.4676019063E+02 (Ha) -Exchange correlation energy : -2.3695467143E+02 (Ha) -Self and correction energy : -1.1722592729E+03 (Ha) --Entropy*kb*T : -1.4140076680E-03 (Ha) -Fermi level : -1.5328478253E-01 (Ha) -RMS force : 3.2752012572E-01 (Ha/Bohr) -Maximum force : 7.4461912290E-01 (Ha/Bohr) -Time for force calculation : 0.898 (sec) -Maximum stress : 9.4308261906E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.2420075442E+03 (GPa) -Time for stress calculation : 0.824 (sec) -MD step time : 70.813 (sec) +Free energy per atom : -1.0168368800E+02 (Ha/atom) +Total free energy : -1.2202042560E+03 (Ha) +Band structure energy : -2.4676212940E+02 (Ha) +Exchange correlation energy : -2.3695467499E+02 (Ha) +Self and correction energy : -1.1722592748E+03 (Ha) +-Entropy*kb*T : -1.4143756831E-03 (Ha) +Fermi level : -1.5329569526E-01 (Ha) +RMS force : 3.2747445274E-01 (Ha/Bohr) +Maximum force : 7.4447796721E-01 (Ha/Bohr) +Time for force calculation : 0.390 (sec) +Maximum stress : 9.4307966007E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 7.5566905446E+00 (GPa) +Time for stress calculation : 0.739 (sec) +MD step time : 19.359 (sec) ==================================================================== Energy and force calculation (MLFF #7) ==================================================================== -Free energy per atom : -1.0169324862E+02 (Ha/atom) -Total free energy : -1.2203189834E+03 (Ha) -RMS force : 3.1129698724E-01 (Ha/Bohr) -Maximum force : 7.1408664678E-01 (Ha/Bohr) -Maximum Stress : 8.9604382517E-01 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.017 (sec) +Free energy per atom : -1.0169324986E+02 (Ha/atom) +Total free energy : -1.2203189983E+03 (Ha) +RMS force : 3.1129344610E-01 (Ha/Bohr) +Maximum force : 7.1408803835E-01 (Ha/Bohr) +Maximum Stress : 8.9657942510E-01 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.011 (sec) =================================================================== Self Consistent Field (SCF#8) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0170014913E+02 2.283E-02 4.978 -2 -1.0169824069E+02 4.022E-02 4.676 -3 -1.0170029828E+02 1.490E-02 4.844 -4 -1.0170024798E+02 1.302E-02 4.462 -5 -1.0170042706E+02 4.082E-03 4.393 -6 -1.0170045687E+02 2.556E-03 4.356 -7 -1.0170046064E+02 1.153E-03 4.327 -8 -1.0170046361E+02 3.985E-04 4.210 -9 -1.0170046466E+02 1.045E-04 4.189 -10 -1.0170046529E+02 9.450E-05 4.031 -Total number of SCF: 10 +1 -1.0170013395E+02 2.306E-02 1.566 +2 -1.0169807862E+02 4.148E-02 1.588 +3 -1.0170029708E+02 1.492E-02 1.708 +4 -1.0170025152E+02 1.295E-02 1.546 +5 -1.0170042286E+02 4.275E-03 1.418 +6 -1.0170045610E+02 2.600E-03 1.376 +7 -1.0170046074E+02 1.123E-03 1.378 +8 -1.0170046349E+02 3.948E-04 1.311 +9 -1.0170046442E+02 9.245E-05 1.298 +Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0170046529E+02 (Ha/atom) -Total free energy : -1.2204055835E+03 (Ha) -Band structure energy : -2.4631625188E+02 (Ha) -Exchange correlation energy : -2.3678984092E+02 (Ha) -Self and correction energy : -1.1722569333E+03 (Ha) --Entropy*kb*T : -1.1730040100E-03 (Ha) -Fermi level : -1.5473744285E-01 (Ha) -RMS force : 2.8245754301E-01 (Ha/Bohr) -Maximum force : 6.4481940747E-01 (Ha/Bohr) -Time for force calculation : 0.702 (sec) -Maximum stress : 7.9491009760E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 1.0468694028E+03 (GPa) -Time for stress calculation : 0.826 (sec) -MD step time : 46.858 (sec) +Free energy per atom : -1.0170046442E+02 (Ha/atom) +Total free energy : -1.2204055731E+03 (Ha) +Band structure energy : -2.4631725558E+02 (Ha) +Exchange correlation energy : -2.3678989501E+02 (Ha) +Self and correction energy : -1.1722569341E+03 (Ha) +-Entropy*kb*T : -1.1707823493E-03 (Ha) +Fermi level : -1.5474504230E-01 (Ha) +RMS force : 2.8259679222E-01 (Ha/Bohr) +Maximum force : 6.4586577848E-01 (Ha/Bohr) +Time for force calculation : 0.390 (sec) +Maximum stress : 7.9556825126E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 6.3747139679E+00 (GPa) +Time for stress calculation : 0.734 (sec) +MD step time : 15.220 (sec) ==================================================================== Energy and force calculation (MLFF #9) ==================================================================== -Free energy per atom : -1.0170743887E+02 (Ha/atom) -Total free energy : -1.2204892664E+03 (Ha) -RMS force : 2.5521665119E-01 (Ha/Bohr) -Maximum force : 5.3976168804E-01 (Ha/Bohr) -Maximum Stress : 7.8556658116E-01 (Ha/Bohr^n) (n = periodicity order) -MD step time : 0.009 (sec) +Free energy per atom : -1.0170745739E+02 (Ha/atom) +Total free energy : -1.2204894887E+03 (Ha) +RMS force : 2.5543136687E-01 (Ha/Bohr) +Maximum force : 5.4090821421E-01 (Ha/Bohr) +Maximum Stress : 7.8642929612E-01 (Ha/Bohr^n) (n = periodicity order) +MD step time : 0.012 (sec) =================================================================== Self Consistent Field (SCF#10) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -1.0171291445E+02 3.720E-02 5.037 -2 -1.0170342049E+02 9.294E-02 4.837 -3 -1.0171437378E+02 1.904E-02 5.100 -4 -1.0171457982E+02 1.288E-02 4.519 -5 -1.0171444305E+02 9.581E-03 4.481 -6 -1.0171460127E+02 3.817E-03 4.428 -7 -1.0171463285E+02 2.481E-03 4.321 -8 -1.0171463759E+02 1.140E-03 4.223 -9 -1.0171463945E+02 4.020E-04 4.303 -10 -1.0171463810E+02 2.178E-04 4.158 -11 -1.0171463849E+02 7.120E-05 4.182 -Total number of SCF: 11 +1 -1.0171294439E+02 3.716E-02 1.590 +2 -1.0170372407E+02 9.253E-02 1.708 +3 -1.0171437276E+02 1.898E-02 1.668 +4 -1.0171457460E+02 1.296E-02 1.479 +5 -1.0171444466E+02 9.495E-03 1.420 +6 -1.0171459895E+02 3.871E-03 1.384 +7 -1.0171463232E+02 2.473E-03 1.427 +8 -1.0171463664E+02 1.143E-03 1.333 +9 -1.0171463833E+02 3.820E-04 1.449 +10 -1.0171463777E+02 7.931E-05 1.322 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -1.0171463849E+02 (Ha/atom) -Total free energy : -1.2205756619E+03 (Ha) -Band structure energy : -2.4589038646E+02 (Ha) -Exchange correlation energy : -2.3663282321E+02 (Ha) -Self and correction energy : -1.1722539499E+03 (Ha) --Entropy*kb*T : -8.9978523871E-04 (Ha) -Fermi level : -1.5588225079E-01 (Ha) -RMS force : 2.4297549819E-01 (Ha/Bohr) -Maximum force : 5.5249188553E-01 (Ha/Bohr) -Time for force calculation : 0.700 (sec) -Maximum stress : 6.5918709270E-01 (Ha/Bohr**2) -Maximum stress equiv. to periodic : 8.6812684876E+02 (GPa) -Time for stress calculation : 0.820 (sec) -MD step time : 52.131 (sec) +Free energy per atom : -1.0171463777E+02 (Ha/atom) +Total free energy : -1.2205756532E+03 (Ha) +Band structure energy : -2.4589005358E+02 (Ha) +Exchange correlation energy : -2.3663295846E+02 (Ha) +Self and correction energy : -1.1722539478E+03 (Ha) +-Entropy*kb*T : -8.9931200608E-04 (Ha) +Fermi level : -1.5587710070E-01 (Ha) +RMS force : 2.4304912021E-01 (Ha/Bohr) +Maximum force : 5.5263103000E-01 (Ha/Bohr) +Time for force calculation : 0.411 (sec) +Maximum stress : 6.6012990200E-01 (Ha/Bohr) +Maximum stress equiv. to periodic : 5.2894761703E+00 (GPa) +Time for stress calculation : 0.762 (sec) +MD step time : 16.946 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 480.837 sec +Total walltime : 143.554 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/samplescript_cluster b/tests/samplescript_cluster index 863d1642..ae281802 100644 --- a/tests/samplescript_cluster +++ b/tests/samplescript_cluster @@ -10,8 +10,4 @@ cd $SLURM_SUBMIT_DIR module purge ml intel-oneapi-compilers intel-oneapi-mkl intel-oneapi-mpi -echo $PWD - - - - +echo $PWD \ No newline at end of file