======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -11.327748600000000 0.0000000000000000 10.787236060000000 0.0000000000000000 11.344920930000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.328 10.787 11.345 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 4 total: 12 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.8145171409317172E-002 0.0000000000000000 9.2702152287932771E-002 -0.0000000000000000 -8.8278795311541439E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 24 total: 72 POSCAR_STRCT atoms = 72 Accepted radius = 11 with 72 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps ['Cu', 'As', 'S'] elements: ['Cu', 'As', 'S'] counts: [24, 24, 24] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 15546.909200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -838.717373 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 15631.002970 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 7576.100680 New scale = 1.03 ============================== Iteration 3 Current scale = 1.03 Pressure = 859.549900 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 9150.880089 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 5594.058680 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = -503.445540 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 400.210880 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 1 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 507.78 K Uncertainty = 8264.20 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 507.78007199999996 8275.1669357346618 500 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 9729.855300 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = 1336.065769 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 759.09 K Uncertainty = 8235.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 759.09489150000002 8248.4798135680394 500 1 0 1 750 1 0 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 3194.332776 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 0 | 1 | 1 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 758.85 K Uncertainty = 3301.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 758.84672341199996 3304.8165231007106 500 1 0 1 750 1 0 1 875 0 1 1 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K 750, 750, 4 Adaptive temp step = 100 750 Start running job (temp, id) 750 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4505.897220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 1998.993020 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 750 1300 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 5712.079620 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = 1367.207610 Converged! Now running full trajectory... Completed! ============================== 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 4668.447950 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.02 ============================== Iteration 1 Current scale = 1.02 Pressure = 6405.141011 New scale = 1.03 ============================== Iteration 2 Current scale = 1.03 Pressure = -2320.285361 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -7538.927540 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 512.848396 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 754.49 K Uncertainty = 83.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 754.88416193476826 83.151938210456024 500 1 0 1 750 3 1 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 1 MD duplicate(s) at 625.00000000000000 K 625, 625, 1 Adaptive temp step = 100 625 Start running job (temp, id) 625 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = -10070.577920 Step reduced to 0.005 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -5820.867437 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = -356.652749 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 1 Adaptive temp step = 100 625 Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 1 | 0 | 1 750 | 3 | 1 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 768.74 K Uncertainty = 47.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 769.01752045364049 46.812649580307848 500 1 0 1 625 1 0 1 750 3 1 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 625.00000000000000 K next job: 4 MD duplicate(s) at 750.00000000000000 K 625, 625, 4 Adaptive temp step = 100 625 Start running job (temp, id) 625 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1722.596222 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -3656.943556 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 625 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -1470.824894 Converged! Now running full trajectory... Completed! ============================== 750, 750, 4 Adaptive temp step = 100 750 750, 750, 4 Adaptive temp step = 100 750 875, 875, 4 Adaptive temp step = 100 875 625, 625, 4 Adaptive temp step = 100 625 750, 750, 4 Adaptive temp step = 100 750 Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 773.83 K Uncertainty = 34.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 773.64887483025859 34.357186336205949 500 1 0 1 625 4 0 4 750 3 1 4 875 0 4 4 1000 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 773.64887483025859 34.357186336205949 possibilities: current fit 0 773.64887483025859 34.357186336205949 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -4.129592 0.127762 995.324718 22.992897 548.640253 0.00000190 up 1.700e-05 1500/1 -4.026115 0.190488 1483.985940 24.059292 1580.383799 0.00000045 up 5.760e-05 2000/1 -3.954649 0.256206 1995.960000 24.585287 3689.090035 0.00000254 up 1.280e-04 500/1 -4.408231 0.064854 505.244074 20.383202 -3709.872030 0.00000034 up 1.680e-09 625/1 -4.345377 0.080036 623.515920 20.469847 1580.583751 -0.00000186 down 1.690e-09 625/2 -4.345259 0.079985 623.114588 20.360304 4943.269568 -0.00000473 down 1.260e-07 625/3 -4.339924 0.079508 619.398326 20.473176 3983.256023 -0.00000353 down 1.900e-07 625/4 -4.318682 0.079701 620.906827 20.965206 -74.971631 -0.00000213 down 5.990e-07 750/1 -4.287231 0.096394 750.949885 20.976549 305.246627 -0.00000413 down 2.860e-07 750/2 -4.243972 0.097713 761.230588 21.926758 -1244.671114 -0.00000204 down 2.780e-06 750/3 -4.242167 0.095766 746.056940 21.775071 261.985247 -0.00000098 down 4.400e-06 750/4 -4.253783 0.096469 751.534819 21.593671 1376.219146 -0.00000128 down 1.510e-07 875/1 -4.224926 0.110084 857.601390 21.792509 -3050.286514 0.00000174 up 3.050e-06 875/2 -4.232657 0.111967 872.271597 21.947173 -2683.545686 -0.00000276 down 3.210e-06 875/3 -4.198525 0.112114 873.413211 21.694965 1709.445166 0.00000070 up 7.010e-06 875/4 -4.199096 0.112515 876.544808 22.114563 218.455703 -0.00000209 down 3.430e-06 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 625 | 4 | 0 | 4 750 | 3 | 1 | 4 875 | 0 | 4 | 4 1000 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 773.89 K Uncertainty = 34.61 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/cost_table.out Collected 43 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 43 Total wall time = 5:15:34 Total seconds = 18934 Total GPU hours = 5.26 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 773.8933256960904 STD_LMP = 34.60957445390821 SOLID (PBE present only): lammps_poteng_eV_per_atom = -4.30428536 PBE_energy_eV_per_atom = -4.17496732 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -4.21966649 PBE_energy_eV_per_atom = -4.08860678 DH_LMP_raw_PBE = 0.08461887 eV/atom DH_LMP_PBE = 0.01565929 eV/atom DH_PBE = 0.01740097 eV/atom Cp_solid_PBE = 5.88635000e-04 eV/atom/K Cp_liquid_PBE = 2.15893438e-04 eV/atom/K Cp_avg_PBE = 4.02264219e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.08636055 eV/atom MT_PBE = 859.96818931 K