======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: -4.5626879999999996 6.4526120000000002 -7.9028039999999997 -9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-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: -3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002 5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002 -6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002 In SUPER-cell, number of atoms: 32 32 total: 64 ==================================================================================================== /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/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 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22435.478100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15308.315800 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 8604.906850 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 2977.598380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 13492.633640 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 8379.340240 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 4273.229600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 19667.225200 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 17077.727510 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 12600.134020 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 9256.835600 New scale = 1.09 ============================== Iteration 5 Current scale = 1.09 Pressure = 8633.227000 New scale = 1.1 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.1 ============================== Iteration 1 Current scale = 1.1 Pressure = 15014.001550 New scale = 1.11 ============================== Iteration 2 Current scale = 1.11 Pressure = 13191.826100 New scale = 1.12 ============================== Iteration 3 Current scale = 1.12 Pressure = 10228.397030 New scale = 1.1300000000000001 ============================== Iteration 4 Current scale = 1.1300000000000001 Pressure = 8030.923130 New scale = 1.1400000000000001 ============================== Iteration 5 Current scale = 1.1400000000000001 Pressure = 6666.398670 New scale = 1.15 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/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 = 7606.36 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7602.8660959958352 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 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.05 ============================== Iteration 1 Current scale = 1.05 Pressure = 12740.203640 New scale = 1.06 ============================== Iteration 2 Current scale = 1.06 Pressure = 10110.253080 New scale = 1.07 ============================== Iteration 3 Current scale = 1.07 Pressure = 6122.086740 New scale = 1.08 ============================== Iteration 4 Current scale = 1.08 Pressure = 3609.754870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/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 = 7603.80 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7603.3203233503264 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 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1643.723542 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/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 = 7382.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1154.4034420000000 7395.7284347800532 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 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -806.812752 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1400.015161 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -861.885444 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3291.469890 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 = 849.990422 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 = 821.554626 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1186.94 K Uncertainty = 33.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1186.9910862206389 33.750678592669260 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1186.9910862206389 33.750678592669260 possibilities: current fit 0 1186.9910862206389 33.750678592669260 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 -3.219919 0.126204 984.042815 27.878523 -456.630938 0.00000335 up 5.340e-08 1125/1 -3.191817 0.144148 1123.956495 28.681981 846.441051 0.00000108 up 1.170e-06 1125/2 -3.188750 0.142589 1111.805950 28.825041 75.561532 0.00000115 up 5.960e-08 1125/3 -3.191771 0.144025 1122.995665 28.793073 -273.484702 0.00000133 up 8.500e-09 1125/4 -3.192524 0.144439 1126.226755 28.813874 748.617825 0.00000139 up 4.860e-07 1250/1 -3.112258 0.158129 1232.970675 30.588167 8070.168880 0.00001162 up 4.070e-05 1250/2 -3.108077 0.158055 1232.397415 30.205079 8926.337660 0.00001535 up 4.070e-05 1250/3 -3.117752 0.156032 1216.622655 30.117765 7135.975620 0.00001228 up 2.340e-05 1250/4 -3.117931 0.154043 1201.113920 30.456507 6121.687430 0.00000991 up 2.640e-05 1500/1 -3.048920 0.190979 1489.111000 34.443982 5174.881489 0.00000345 up 1.300e-04 2000/1 -2.971542 0.255359 1991.099355 37.784223 6072.860959 0.00000413 up 2.160e-04 500/1 -3.314743 0.063190 492.705170 25.111956 -787.728532 0.00000036 up 1.000e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.06 K Uncertainty = 33.91 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/cost_table.out Collected 12 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 6 Total log files (incl. subruns) = 12 Total wall time = 2:22:52 Total seconds = 8572 Total GPU hours = 2.38 ==================================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/cost_table.out Collected 40 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 40 Total wall time = 3:33:09 Total seconds = 12789 Total GPU hours = 3.55 ==================================== /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/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 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1187.05 K Uncertainty = 33.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1187.1399301284860 33.781713918959845 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1187.1399301284860 33.781713918959845 possibilities: current fit 0 1187.1399301284860 33.781713918959845 possibilities: === 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 next job: 4 MD duplicate(s) at 1187.5000000000000 K next job: 8 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1187, 1187, 4 Adaptive temp step = 100 1187 Start running job (temp, id) 1187 1000 ... Using closest available scale or default: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -1097.875203 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1100 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 95.274697 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 991.026625 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1187 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 89.985571 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 8 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1400 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 79.854336 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1500 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 652.551075 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1600 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -60.090101 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1700 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = -707.632327 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1200.36 K Uncertainty = 16.75 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1200.4218078796332 16.702479505327371 500 1 0 1 1000 1 0 1 1125 8 0 8 1187 3 1 4 1250 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1200.4218078796332 16.702479505327371 possibilities: current fit 0 1200.4218078796332 16.702479505327371 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 -3.219919 0.126204 984.042815 27.878523 -456.630938 0.00000335 up 5.340e-08 1125/1 -3.191817 0.144148 1123.956495 28.681981 846.441051 0.00000108 up 1.170e-06 1125/2 -3.188750 0.142589 1111.805950 28.825041 75.561532 0.00000115 up 5.960e-08 1125/3 -3.191771 0.144025 1122.995665 28.793073 -273.484702 0.00000133 up 8.500e-09 1125/4 -3.192524 0.144439 1126.226755 28.813874 748.617825 0.00000139 up 4.860e-07 1125/5 -3.184918 0.145121 1131.542050 28.954204 778.817452 0.00000258 up 1.010e-06 1125/6 -3.188409 0.142793 1113.395806 28.711647 1664.701165 0.00000188 up 7.150e-07 1125/7 -3.186214 0.142949 1114.612451 28.866754 293.264314 0.00000183 up 7.500e-07 1125/8 -3.192374 0.144241 1124.685150 28.832388 58.366930 0.00000083 up 1.010e-06 1187/1 -3.177083 0.153427 1196.311190 29.259559 478.761704 0.00000217 up 1.300e-06 1187/2 -3.154652 0.151622 1182.233110 29.630245 4936.102730 0.00000545 up 1.710e-05 1187/3 -3.170792 0.151713 1182.941885 29.454742 539.720256 0.00000342 up 1.840e-08 1187/4 -3.175983 0.153078 1193.587245 29.247706 1529.872518 0.00000319 up 5.130e-07 1250/1 -3.112258 0.158129 1232.970675 30.588167 8070.168880 0.00001162 up 4.070e-05 1250/2 -3.108077 0.158055 1232.397415 30.205079 8926.337660 0.00001535 up 4.070e-05 1250/3 -3.117752 0.156032 1216.622655 30.117765 7135.975620 0.00001228 up 2.340e-05 1250/4 -3.117931 0.154043 1201.113920 30.456507 6121.687430 0.00000991 up 2.640e-05 1500/1 -3.048920 0.190979 1489.111000 34.443982 5174.881489 0.00000345 up 1.300e-04 2000/1 -2.971542 0.255359 1991.099355 37.784223 6072.860959 0.00000413 up 2.160e-04 500/1 -3.314743 0.063190 492.705170 25.111956 -787.728532 0.00000036 up 1.000e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 8 | 0 | 8 1187 | 3 | 1 | 4 1250 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1200.31 K Uncertainty = 16.71 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/cost_table.out Collected 56 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 56 Total wall time = 5:18:33 Total seconds = 19113 Total GPU hours = 5.31 ==================================== === PBE correction === N rows with PBE energy = 16 MT_LMP = 1200.310293361105 STD_LMP = 16.709525020317557 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.18349824 PBE_energy_eV_per_atom = -3.18539264 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.10772123 PBE_energy_eV_per_atom = -3.11110657 DH_LMP_raw_PBE = 0.07577700 eV/atom DH_LMP_PBE = 0.05655816 eV/atom DH_PBE = 0.05506722 eV/atom Cp_solid_PBE = 2.11729000e-04 eV/atom/K Cp_liquid_PBE = 1.90798303e-04 eV/atom/K Cp_avg_PBE = 2.01263652e-04 eV/atom/K DeltaT_PBE = 95.49 K DH_raw_PBE = 0.07428607 eV/atom MT_PBE = 1168.66889711 K