======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] 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 = 9157.853720 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27090.592000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -9692.619790 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9157.814020 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -528.357541 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 1 folders === Find next job to run === next job: 1 MD duplicate(s) at 1000 K next job: 1 MD duplicate(s) at 1500 K 1000, 1000, 1 Adaptive temp step = 100 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 19796.425800 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -16122.531940 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 1163.017041 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 1 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 22083.662000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -6297.051855 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 8525.777050 Step reduced to 0.0025 New scale = 1.0150000000000003 ============================== Iteration 4 Current scale = 1.0150000000000003 Pressure = -3175.100466 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 3 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1529.80 K Uncertainty = 4736.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1529.7976800000001 4737.3789193109551 500 1 0 1 1000 1 0 1 1500 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2300.0 K 2300, 2300, 1 Adaptive temp step = 100 2300 Start running job (temp, id) 2300 1000 ... Using closest available scale or default: 1.0150000000000003 ============================== Iteration 1 Current scale = 1.0150000000000003 Pressure = 22227.038530 New scale = 1.0250000000000004 ============================== Iteration 2 Current scale = 1.0250000000000004 Pressure = -218.620590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2356.71 K Uncertainty = 7915.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2356.7140792000000 7903.4015153152395 500 1 0 1 1000 1 0 1 1500 1 0 1 2300 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3100.0 K 3100, 3100, 1 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = 21521.057460 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = 7746.551820 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -11056.067518 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = 7346.066170 Step reduced to 0.0025 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = -5612.233860 Step reduced to 0.00125 New scale = 1.0412500000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3185.46 K Uncertainty = 11000.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3185.4632325999996 11014.876983231139 500 1 0 1 1000 1 0 1 1500 1 0 1 2300 1 0 1 3100 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3900.0 K 3900, 3900, 1 Adaptive temp step = 100 3900 Start running job (temp, id) 3900 1000 ... Using closest available scale or default: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 33412.027300 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = 24826.277675 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = 6208.186360 New scale = 1.0712500000000005 ============================== Iteration 4 Current scale = 1.0712500000000005 Pressure = -1570.928360 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 1 | 0 | 1 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3216.17 K Uncertainty = 15603.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3216.1651101999996 15562.387647625801 500 1 0 1 1000 1 0 1 1500 1 0 1 2300 1 0 1 3100 1 0 1 3900 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3500.0000000000000 K 3500, 3500, 1 Adaptive temp step = 100 3500 Start running job (temp, id) 3500 1000 ... Using closest available scale or default: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -14540.632628 Step reduced to 0.005 New scale = 1.0662500000000006 ============================== Iteration 2 Current scale = 1.0662500000000006 Pressure = -5577.395410 New scale = 1.0612500000000007 ============================== Iteration 3 Current scale = 1.0612500000000007 Pressure = -13818.622759 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 3344.909740 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 1 | 0 | 1 3500 | 0 | 1 | 1 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3212.85 K Uncertainty = 15698.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3212.8475398000005 15728.602001575626 500 1 0 1 1000 1 0 1 1500 1 0 1 2300 1 0 1 3100 1 0 1 3500 0 1 1 3900 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3500.0000000000000 K 3100, 3100, 4 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1100 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 12.045521 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1200 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = -2831.964580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1300 ... Using scale from current temperature folder: 1.0412500000000005 ============================== Iteration 1 Current scale = 1.0412500000000005 Pressure = 5241.158060 New scale = 1.0512500000000005 ============================== Iteration 2 Current scale = 1.0512500000000005 Pressure = -8495.893140 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = -4438.718113 Converged! Now running full trajectory... Completed! ============================== 3500, 3500, 4 Adaptive temp step = 100 3500 Start running job (temp, id) 3500 1100 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 7765.959671 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = 1134.222400 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3500 1200 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = -4062.543830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3500 1300 ... Using scale from current temperature folder: 1.0662500000000008 ============================== Iteration 1 Current scale = 1.0662500000000008 Pressure = -4904.146060 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 4 | 0 | 4 3500 | 0 | 4 | 4 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3297.52 K Uncertainty = 106.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.8499415003407 106.24723721136121 500 1 0 1 1000 1 0 1 1500 1 0 1 2300 1 0 1 3100 4 0 4 3500 0 4 4 3900 0 1 1 current fit 1 3297.8499415003407 106.24723721136121 possibilities: current fit 0 3297.8499415003407 106.24723721136121 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 -8.942789 0.128999 1003.679563 15.209158 30.575534 -0.00000020 down 1.100e-08 P1 (1) 1500/1 -8.868946 0.191140 1487.173110 15.481501 1725.336919 0.00000143 up 1.030e-07 P1 (1) 2300/1 -8.740345 0.293214 2281.362585 15.931758 -266.903185 -0.00000038 down 2.180e-08 P1 (1) 3100/1 -8.501847 0.394461 3069.124555 16.831876 13637.722318 0.00000322 up 1.940e-06 P1 (1) 3100/2 -8.533147 0.399586 3108.994360 16.741121 2553.800599 0.00000473 up 4.460e-07 P1 (1) 3100/3 -8.503570 0.399559 3108.787020 16.921986 4714.707065 0.00000469 up 4.650e-07 P1 (1) 3100/4 -8.537352 0.405538 3155.308195 16.948186 -7537.043400 -0.00000736 down 2.120e-07 P1 (1) 3500/1 -8.277879 0.451334 3511.623255 18.955307 10389.199135 0.00000583 up 6.470e-05 P1 (1) 3500/2 -8.279760 0.447203 3479.480250 19.171865 10532.438134 0.00000208 up 6.110e-05 P1 (1) 3500/3 -8.265098 0.443890 3453.705815 19.306780 10287.888494 0.00000337 up 5.110e-05 P1 (1) 3500/4 -8.266287 0.446489 3473.931185 19.295867 12346.179225 0.00000590 up 4.980e-05 P1 (1) 3900/1 -8.187994 0.501846 3904.636310 19.601059 14033.259607 0.00001285 up 5.450e-05 P1 (1) 500/1 -9.012450 0.065552 510.032174 14.971788 -467.348981 -0.00000055 down 6.260e-09 Fd-3m (227) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 4 | 0 | 4 3500 | 0 | 4 | 4 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3297.80 K Uncertainty = 106.44 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/cost_table.out Collected 49 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 13 Total log files (incl. subruns) = 49 Total wall time = 11:57:18 Total seconds = 43038 Total GPU hours = 11.96 ==================================== /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000004 ============================== Iteration 1 Current scale = 1.0250000000000004 Pressure = -9572.115601 Step reduced to 0.005 New scale = 1.0200000000000005 ============================== Iteration 2 Current scale = 1.0200000000000005 Pressure = -295.282369 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 4 | 0 | 4 3500 | 0 | 4 | 4 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3298.15 K Uncertainty = 105.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3297.7197080232299 106.11722669489784 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2300 1 0 1 3100 4 0 4 3500 0 4 4 3900 0 1 1 current fit 1 3297.7197080232299 106.11722669489784 possibilities: current fit 0 3297.7197080232299 106.11722669489784 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 3100.0000000000000 K next job: 4 MD duplicate(s) at 3500.0000000000000 K next job: 4 MD duplicate(s) at 3300.0000000000000 K next job: 8 MD duplicate(s) at 3100.0000000000000 K 3100, 3100, 4 Adaptive temp step = 100 3100 3500, 3500, 4 Adaptive temp step = 100 3500 3300, 3300, 4 Adaptive temp step = 100 3300 Start running job (temp, id) 3300 1000 ... Using closest available scale or default: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 4989.668348 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1100 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 2231.043940 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1200 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 4608.764110 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3300 1300 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -5107.196870 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = 11430.732540 Step reduced to 0.0025 New scale = 1.0437500000000006 ============================== Iteration 3 Current scale = 1.0437500000000006 Pressure = 6191.502680 New scale = 1.0462500000000006 ============================== Iteration 4 Current scale = 1.0462500000000006 Pressure = 10991.184210 New scale = 1.0487500000000005 ============================== Iteration 5 Current scale = 1.0487500000000005 Pressure = -1281.290990 Converged! Now running full trajectory... Completed! ============================== 3100, 3100, 8 Adaptive temp step = 100 3100 Start running job (temp, id) 3100 1400 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = -7472.883950 Step reduced to 0.005 New scale = 1.0412500000000007 ============================== Iteration 2 Current scale = 1.0412500000000007 Pressure = 4554.029558 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1500 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 1693.374960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1600 ... Using scale from current temperature folder: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 6839.369840 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = -1299.506650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3100 1700 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = -11054.066470 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = -7595.148280 New scale = 1.041250000000001 ============================== Iteration 3 Current scale = 1.041250000000001 Pressure = -5401.480530 New scale = 1.036250000000001 ============================== Iteration 4 Current scale = 1.036250000000001 Pressure = 14094.802070 Step reduced to 0.0025 New scale = 1.038750000000001 ============================== Iteration 5 Current scale = 1.038750000000001 Pressure = 17878.311900 New scale = 1.041250000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 8 | 0 | 8 3300 | 0 | 4 | 4 3500 | 0 | 4 | 4 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3203.15 K Uncertainty = 49.57 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3203.6075439257975 49.434638892263145 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2300 1 0 1 3100 8 0 8 3300 0 4 4 3500 0 4 4 3900 0 1 1 current fit 1 3203.6075439257975 49.434638892263145 possibilities: current fit 0 3203.6075439257975 49.434638892263145 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 -8.942789 0.128999 1003.679563 15.209158 30.575534 -0.00000020 down 1.100e-08 P1 (1) 1500/1 -8.868946 0.191140 1487.173110 15.481501 1725.336919 0.00000143 up 1.030e-07 P1 (1) 2000/1 -8.797576 0.261460 2034.302760 15.764821 66.641481 -0.00000170 down 4.830e-08 P1 (1) 2300/1 -8.740345 0.293214 2281.362585 15.931758 -266.903185 -0.00000038 down 2.180e-08 P1 (1) 3100/1 -8.501847 0.394461 3069.124555 16.831876 13637.722318 0.00000322 up 1.940e-06 P1 (1) 3100/2 -8.533147 0.399586 3108.994360 16.741121 2553.800599 0.00000473 up 4.460e-07 P1 (1) 3100/3 -8.503570 0.399559 3108.787020 16.921986 4714.707065 0.00000469 up 4.650e-07 P1 (1) 3100/4 -8.537352 0.405538 3155.308195 16.948186 -7537.043400 -0.00000736 down 2.120e-07 P1 (1) 3100/5 -8.520401 0.396563 3085.478545 16.886640 -979.039500 0.00000133 up 1.410e-07 P1 (1) 3100/6 -8.543914 0.398369 3099.527310 16.890575 -4658.672183 -0.00000317 down 1.180e-07 P1 (1) 3100/7 -8.523962 0.394945 3072.887245 16.970045 -7259.108075 -0.00000664 down 4.130e-07 P1 (1) 3100/8 -8.556935 0.401773 3126.013340 16.789104 -4927.254106 -0.00000218 down 9.880e-08 P1 (1) 3300/1 -8.353632 0.422797 3289.587020 17.660918 26512.088395 0.00001980 up 2.420e-05 P1 (1) 3300/2 -8.317112 0.421349 3278.326545 18.666407 12187.833786 0.00000973 up 3.250e-05 P1 (1) 3300/3 -8.318613 0.420857 3274.496085 18.797494 12104.104840 0.00000540 up 4.630e-05 P1 (1) 3300/4 -8.299509 0.422081 3284.019140 18.903908 13510.344848 0.00000837 up 6.770e-05 P1 (1) 3500/1 -8.277879 0.451334 3511.623255 18.955307 10389.199135 0.00000583 up 6.470e-05 P1 (1) 3500/2 -8.279760 0.447203 3479.480250 19.171865 10532.438134 0.00000208 up 6.110e-05 P1 (1) 3500/3 -8.265098 0.443890 3453.705815 19.306780 10287.888494 0.00000337 up 5.110e-05 P1 (1) 3500/4 -8.266287 0.446489 3473.931185 19.295867 12346.179225 0.00000590 up 4.980e-05 P1 (1) 3900/1 -8.187994 0.501846 3904.636310 19.601059 14033.259607 0.00001285 up 5.450e-05 P1 (1) 500/1 -9.012450 0.065552 510.032174 14.971788 -467.348981 -0.00000055 down 6.260e-09 Fd-3m (227) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/summary.out Collected 22 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2300 | 1 | 0 | 1 3100 | 8 | 0 | 8 3300 | 0 | 4 | 4 3500 | 0 | 4 | 4 3900 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3203.36 K Uncertainty = 49.60 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/8b017791-689c-48ad-929a-70441d6f1391/La4Zr4O14/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 22 Total log files (incl. subruns) = 78 Total wall time = 27:15:35 Total seconds = 98135 Total GPU hours = 27.26 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3203.358523938655 STD_LMP = 49.59593173638988 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.51311001 PBE_energy_eV_per_atom = -8.56500200 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.31626960 PBE_energy_eV_per_atom = -8.36980017 DH_LMP_raw_PBE = 0.19684041 eV/atom DH_LMP_PBE = 0.14850357 eV/atom DH_PBE = 0.14686498 eV/atom Cp_solid_PBE = 1.87421786e-04 eV/atom/K Cp_liquid_PBE = 2.95946682e-04 eV/atom/K Cp_avg_PBE = 2.41684234e-04 eV/atom/K DeltaT_PBE = 200.00 K DH_raw_PBE = 0.19520182 eV/atom MT_PBE = 3168.01266077 K