======================================================================================================= 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: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -4.0000000005591119E-006 -4.5626879999999996 6.4526120000000002 7.9028039999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.176 11.176 11.176 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002 5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002 -6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-002 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps ['Na', 'Cl'] elements: ['Na', 'Cl'] counts: [32, 32] 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 = 20627.546900 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 14041.388160 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7613.834020 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1830.266724 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 14796.052050 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 10390.922620 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 6273.882530 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 2884.120410 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 12022.339190 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 9162.936780 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 7407.920870 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 6240.665560 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 3550.814660 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 16958.623300 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 13971.888950 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 11327.089300 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 8683.192040 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 6833.460350 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7609.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.0468788986136 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 7311.049710 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 5058.006470 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 2026.766708 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/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 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7610.70 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7609.2417405877222 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4212.081910 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1154.40 K Uncertainty = 7400.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7395.0272349234656 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 4795.639400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5673.851100 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 2796.335780 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 3941.964960 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1664.758167 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1491.494132 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 1815.687290 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1137.48 K Uncertainty = 80.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1137.1332082909100 79.596689094915291 500 1 0 1 1000 1 0 1 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 1336.578299 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3849.167140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 3027.602160 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1150.00 K Uncertainty = 37.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1150.3518319613806 37.214637521505651 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1150.3518319613806 37.214637521505651 possibilities: current fit 0 1150.3518319613806 37.214637521505651 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 -3.222712 0.128158 999.277052 27.809390 -695.201742 0.00000168 up 1.250e-07 P1 (1) 1000/2 -3.221854 0.127915 997.387927 27.806038 149.833351 0.00000179 up 1.300e-07 P1 (1) 1000/3 -3.221948 0.129737 1011.595543 27.849726 -722.330124 0.00000124 up 8.780e-08 P1 (1) 1000/4 -3.221819 0.128563 1002.438475 27.877459 -422.814249 0.00000226 up 3.750e-08 P1 (1) 1125/1 -3.191097 0.144383 1125.788100 28.842464 488.253788 0.00000488 up 7.470e-07 P1 (1) 1125/2 -3.190177 0.145433 1133.979020 28.918115 41.278568 0.00000501 up 9.760e-08 P1 (1) 1125/3 -3.194064 0.144515 1126.823700 28.610532 1372.608714 0.00000286 up 2.140e-07 P1 (1) 1125/4 -3.176363 0.140652 1096.699836 28.795590 3823.739304 0.00000505 up 3.680e-06 P1 (1) 1250/1 -3.111094 0.156029 1216.598675 30.569100 7384.114120 0.00001038 up 4.020e-05 P1 (1) 1250/2 -3.113462 0.156438 1219.788945 30.250747 7813.424565 0.00001194 up 2.450e-05 P1 (1) 1250/3 -3.132805 0.155624 1213.437730 30.222771 4606.434499 0.00000797 up 1.400e-05 P1 (1) 1250/4 -3.125528 0.156717 1221.960765 30.148620 6521.041715 0.00000905 up 7.720e-06 P1 (1) 1500/1 -3.050347 0.190696 1486.908000 34.101624 5713.779755 0.00000397 up 1.400e-04 P1 (1) 2000/1 -2.978260 0.259080 2020.109225 37.797842 5025.859690 0.00000067 up 2.420e-04 P1 (1) 500/1 -3.315118 0.063549 495.504963 24.998922 -987.537361 0.00000033 up 9.530e-09 ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1150.36 K Uncertainty = 37.15 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/c0fb11db-fbd0-4d21-b939-ed33ce31a367/NaCl/Dir_lammps/cost_table.out Collected 47 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 15 Total log files (incl. subruns) = 47 Total wall time = 10:37:44 Total seconds = 38264 Total GPU hours = 10.63 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1150.3590040579454 STD_LMP = 37.15060749882356 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.20514685 PBE_energy_eV_per_atom = -3.20463090 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.12167587 PBE_energy_eV_per_atom = -3.12184310 DH_LMP_raw_PBE = 0.08347098 eV/atom DH_LMP_PBE = 0.05003001 eV/atom DH_PBE = 0.04934683 eV/atom Cp_solid_PBE = 1.95914256e-04 eV/atom/K Cp_liquid_PBE = 1.94230371e-04 eV/atom/K Cp_avg_PBE = 1.95072313e-04 eV/atom/K DeltaT_PBE = 171.43 K DH_raw_PBE = 0.08278780 eV/atom MT_PBE = 1134.65049014 K