======================================================================================================= 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 7.7591038000000001 -8.5717752399999991 0.0000000000000000 7.7591038000000001 8.5717752399999991 11.638655700000001 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.562 11.562 11.639 90.000 90.000 95.698 In UNIT-cell, number of atoms: 1 1 3 total: 5 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002 6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000 -5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 24958.360300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -985.354831 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 = 11111.267156 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -8552.169400 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -416.822090 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 55985.654400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 37742.468500 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 26685.363500 New scale = 1.0450000000000002 ============================== Iteration 4 Current scale = 1.0450000000000002 Pressure = 16794.863800 New scale = 1.0550000000000002 ============================== Iteration 5 Current scale = 1.0550000000000002 Pressure = 9820.982460 New scale = 1.0650000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 18739.072500 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = 4104.014500 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/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 = 7590.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7601.3738236796644 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: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 29974.248180 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = 14371.922250 New scale = 1.0350000000000001 ============================== Iteration 3 Current scale = 1.0350000000000001 Pressure = 3390.269390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7358.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7339.8457228553807 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 9591.663340 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 2197.640464 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1387.72 K Uncertainty = 7127.08 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7127.9421792611192 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -1391.847600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 5979.347400 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = -5893.283830 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -756.044330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -9330.380400 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -2595.193990 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1100 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 1549.087380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -1376.691420 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 221.272400 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/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 1250 | 1 | 0 | 1 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1398.54 K Uncertainty = 94.45 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1398.4378487697375 94.383568633753740 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 3 1 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 7988.667230 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = -1174.153518 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = -7073.805733 Step reduced to 0.005 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -6375.286688 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 2598.329470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0350000000000004 ============================== Iteration 1 Current scale = 1.0350000000000004 Pressure = 5910.055996 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = 1118.415570 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1317.27 K Uncertainty = 7087.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1317.2707350000001 7105.1338898307977 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -25860.340340 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -23665.728780 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1317.27 K Uncertainty = 7086.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1317.2707350000001 7102.0044136436018 500 1 0 1 1000 1 0 1 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -25841.118810 Step reduced to 0.005 New scale = 1.0400000000000005 ============================== Iteration 2 Current scale = 1.0400000000000005 Pressure = -23654.153710 New scale = 1.0350000000000006 ============================== Iteration 3 Current scale = 1.0350000000000006 Pressure = -26804.213230 New scale = 1.0300000000000007 ============================== Iteration 4 Current scale = 1.0300000000000007 Pressure = -17635.746647 New scale = 1.0250000000000008 ============================== Iteration 5 Current scale = 1.0250000000000008 Pressure = -14048.849180 New scale = 1.020000000000001 Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/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 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1332.10 K Uncertainty = 7060.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1332.0970299999999 7057.7421600448697 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 2 2 4 1375 3 1 4 1500 0 4 4 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 next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K 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: 1.020000000000001 ============================== Iteration 1 Current scale = 1.020000000000001 Pressure = -2957.121775 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.020000000000001 ============================== Iteration 1 Current scale = 1.020000000000001 Pressure = -9913.000178 Step reduced to 0.005 New scale = 1.015000000000001 ============================== Iteration 2 Current scale = 1.015000000000001 Pressure = -1619.710500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.015000000000001 ============================== Iteration 1 Current scale = 1.015000000000001 Pressure = -1047.271315 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1340.25 K Uncertainty = 2590.39 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1340.2548491235000 2600.8331021584904 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 1 1 current fit 1 1340.2548491235000 2600.8331021584904 possibilities: current fit 1 1340.2548491235000 2596.6085581037178 possibilities: 500.00000000000000 2 0 2 1 1339.9664631720000 2281.9089327439779 1000.0000000000000 2 0 2 1 1342.0356499680001 1986.7659224915424 1000.0000000000000 2 0 2 1 1342.0356499680001 1979.5681315728089 1125.0000000000000 8 0 8 1 1392.9616580799825 133.14492283156881 1125.0000000000000 6 2 8 1 1295.9046429999999 3315.3363466846813 1250.0000000000000 4 4 8 1 1310.2671748769999 2542.0389981769076 1250.0000000000000 6 2 8 1 1483.6463116901475 308.22477042628208 1375.0000000000000 6 2 8 1 1385.9012393420001 6907.4267994487564 1375.0000000000000 3 5 8 1 1298.6286270919807 70.866671698518545 1500.0000000000000 0 8 8 1 1322.2104500273374 61.967472543723090 1500.0000000000000 3 5 8 1 1417.9255800000001 6895.4049110961905 2000.0000000000000 0 2 2 1 1399.6368122088190 200.07798319463421 750.00000000000000 4 0 4 1 1420.6911062460963 240.61939164104760 1062.5000000000000 4 0 4 1 1388.8226738469141 135.85541856065959 1187.5000000000000 3 1 4 1 1324.0222566000002 2419.0117373343055 1312.5000000000000 2 2 4 1 1326.6880898400000 2169.6958376357261 1437.5000000000000 1 3 4 1 1362.9463288469260 133.77943163664901 1750.0000000000000 0 4 4 1 1339.2270572501634 69.348664037396674 === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 2 MD duplicate(s) at 2000.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 2000, 2000, 2 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0750000000000002 ============================== Iteration 1 Current scale = 1.0750000000000002 Pressure = 8139.270370 New scale = 1.0850000000000002 ============================== Iteration 2 Current scale = 1.0850000000000002 Pressure = 2257.382300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1399.03 K Uncertainty = 197.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1399.0203729804412 198.05311980305089 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 2 2 current fit 1 1399.0203729804412 198.05311980305089 possibilities: current fit 1 1399.4206174336416 199.90229041436956 possibilities: 500.00000000000000 2 0 2 1 1390.3934910771402 176.71402239413160 1000.0000000000000 2 0 2 1 1379.1851073641333 135.85027571031102 1000.0000000000000 2 0 2 1 1379.5285034058268 136.68729205289901 1125.0000000000000 8 0 8 1 1372.3347154491330 88.080529755137505 1125.0000000000000 6 2 8 1 1290.2658400000000 3155.6295942463239 1250.0000000000000 4 4 8 1 1443.2788302908211 360.60836817753983 1250.0000000000000 6 2 8 1 1401.4357205002227 107.50432858183680 1375.0000000000000 6 2 8 1 1378.0735103850000 2078.1671254650164 1375.0000000000000 3 5 8 1 1297.4220201321191 63.748098875302468 1500.0000000000000 0 8 8 1 1321.1720937413738 59.808746139361453 1500.0000000000000 3 5 8 1 1417.9255800000001 6947.6723152348150 2000.0000000000000 0 4 4 1 1351.5764928113056 84.972372349954398 750.00000000000000 4 0 4 1 1370.9898906559820 116.83464874854535 1062.5000000000000 4 0 4 1 1368.5311609041710 91.265031936774861 1187.5000000000000 3 1 4 1 1416.6370915161369 238.91553048975072 1312.5000000000000 2 2 4 1 1380.9241913857675 167.76461966755045 1437.5000000000000 1 3 4 1 1344.0369704168827 85.902502244180909 1750.0000000000000 0 4 4 1 1337.9124888559541 66.604743852758006 === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 2 MD duplicate(s) at 1000.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1000, 1000, 2 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = -4225.241010 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1378.47 K Uncertainty = 134.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1378.8554424210361 135.62447549577257 500 1 0 1 1000 2 0 2 1125 4 0 4 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 2 2 current fit 1 1378.8554424210361 135.62447549577257 possibilities: current fit 1 1379.2220793550753 136.33087450799928 possibilities: 500.00000000000000 2 0 2 1 1377.7494183015979 132.21314264572763 1000.0000000000000 4 0 4 1 1369.0471693067693 102.07304607223540 1000.0000000000000 4 0 4 1 1369.1704395756335 101.94172561875321 1125.0000000000000 8 0 8 1 1371.1760140700057 85.058206484502364 1125.0000000000000 6 2 8 1 1296.1419506249999 2588.7358618941025 1250.0000000000000 4 4 8 1 1368.6577314210404 164.47503279626076 1250.0000000000000 6 2 8 1 1396.5867552007749 96.497586789556507 1375.0000000000000 6 2 8 1 1521.1765851530713 387.66422574482647 1375.0000000000000 3 5 8 1 1300.3057199542170 58.682931593343710 1500.0000000000000 0 8 8 1 1323.4266299995525 56.736611276011743 1500.0000000000000 3 5 8 1 1412.8098211199999 6868.9450635759677 2000.0000000000000 0 4 4 1 1352.2105002214380 79.890440784214405 750.00000000000000 4 0 4 1 1369.0820660206214 107.41226644922644 1062.5000000000000 4 0 4 1 1367.4191053519105 86.664698782440382 1187.5000000000000 3 1 4 1 1387.1878158023551 159.32578143592283 1312.5000000000000 2 2 4 1 1364.5565870598566 116.12232805288062 1437.5000000000000 1 3 4 1 1345.4396848990571 76.371648393445611 1750.0000000000000 0 4 4 1 1339.4305491019197 64.361275235879376 === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = 1498.984500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = 3603.956300 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 11 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 4 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1352.14 K Uncertainty = 80.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1352.3954015506738 79.965278363173297 500 1 0 1 1000 2 0 2 1125 4 0 4 1250 2 2 4 1375 3 1 4 1500 0 4 4 2000 0 4 4 current fit 1 1352.3954015506738 79.965278363173297 possibilities: current fit 1 1352.4984823129494 80.113670194753610 possibilities: 500.00000000000000 2 0 2 1 1352.6043241572595 79.747622433114586 1000.0000000000000 4 0 4 1 1353.9587567242595 74.588102391961129 1000.0000000000000 4 0 4 1 1353.6253645030542 74.869826150848567 1125.0000000000000 8 0 8 1 1360.1221821494087 67.643813574484909 1125.0000000000000 6 2 8 1 1332.0794323000930 147.89782840551396 1250.0000000000000 4 4 8 1 1329.6022730918639 78.889793937101871 1250.0000000000000 6 2 8 1 1381.1032303385593 68.486170077729696 1375.0000000000000 6 2 8 1 1397.1571656849792 88.535136803988422 1375.0000000000000 3 5 8 1 1299.5474595851679 54.845352372625300 1500.0000000000000 0 8 8 1 1322.2464936811523 54.759381467637276 1500.0000000000000 3 5 8 1 1475.1224948940653 207.26249318288768 2000.0000000000000 0 8 8 1 1342.5753936822214 65.409367924447878 750.00000000000000 4 0 4 1 1352.0396991102186 77.206935267998830 1062.5000000000000 4 0 4 1 1356.6582588453591 69.692386634777506 1187.5000000000000 3 1 4 1 1348.9039685108128 81.815139480688728 1312.5000000000000 2 2 4 1 1342.7132304477389 71.335931466326841 1437.5000000000000 1 3 4 1 1339.6232723917051 64.498209235048549 1750.0000000000000 0 4 4 1 1337.2824270049923 61.479098359099652 === 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 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 8 MD duplicate(s) at 1500.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 8 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1400 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 3422.948800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1500 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 2790.753380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1600 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 5565.414280 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -4352.927380 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps ['Ti', 'Pb', 'O'] elements: ['Ti', 'Pb', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 6 | 6 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1332.45 K Uncertainty = 62.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1332.6122147828194 62.462076302611692 500 1 0 1 1000 2 0 2 1125 4 0 4 1250 2 2 4 1375 3 1 4 1500 0 6 6 2000 0 4 4 current fit 1 1332.6122147828194 62.462076302611692 possibilities: current fit 1 1332.6387477499095 62.654932029124353 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 -7.467923 0.129596 1006.789596 13.842945 2682.180415 -0.00000046 down 1.050e-07 1000/2 -7.466127 0.128619 999.201746 13.849238 2364.046145 -0.00000008 down 5.950e-08 1125/1 -7.442644 0.145349 1129.175450 14.290333 -263.233236 -0.00000122 down 8.100e-08 1125/2 -7.426094 0.143618 1115.729190 14.022772 2263.249274 0.00000004 up 7.060e-08 1125/3 -7.446637 0.144187 1120.147950 13.971130 927.084253 0.00000057 up 1.120e-07 1125/4 -7.447266 0.145989 1134.148180 13.984272 1194.858849 -0.00000035 down 1.610e-07 1250/1 -7.401702 0.160319 1245.468410 14.928742 -2719.988436 0.00000029 up 3.010e-07 1250/2 -7.355437 0.159266 1237.287690 16.620314 6794.794545 0.00000221 up 4.240e-06 1250/3 -7.404398 0.164369 1276.933075 15.132424 -8467.324395 -0.00000398 down 5.360e-07 1250/4 -7.358758 0.159682 1240.520290 16.625036 9860.304330 0.00000091 up 9.270e-06 1375/1 -7.332216 0.178239 1384.684390 16.306093 14655.887270 0.00000143 up 8.820e-07 1375/2 -7.333509 0.175959 1366.973650 16.804561 11360.735058 0.00000188 up 4.230e-06 1375/3 -7.339196 0.175754 1365.384255 16.676819 7476.293890 0.00000196 up 9.840e-08 1375/4 -7.335156 0.177572 1379.503540 16.878993 11729.546155 0.00000202 up 1.590e-06 1500/1 -7.301544 0.196517 1526.681040 18.567886 8919.358358 -0.00000134 down 1.070e-05 1500/2 -7.295289 0.191493 1487.653220 18.538995 11766.525245 0.00000301 up 1.620e-05 1500/3 -7.295056 0.194214 1508.794945 18.337476 8146.132135 -0.00000047 down 6.800e-06 1500/4 -7.296893 0.191824 1490.225790 18.582914 11725.089545 0.00000086 up 1.440e-05 1500/5 -7.294622 0.194770 1513.108680 18.354136 12815.280500 0.00000248 up 1.610e-05 1500/6 -7.299127 0.188679 1465.789535 18.074474 13903.452070 0.00000229 up 8.400e-06 2000/1 -7.202332 0.253776 1971.511120 19.037072 12955.618427 0.00000307 up 2.870e-05 2000/2 -7.204951 0.257652 2001.624305 19.337038 6302.997702 0.00000022 up 4.840e-05 2000/3 -7.204742 0.258886 2011.212890 19.312715 9895.530313 0.00000178 up 1.530e-05 2000/4 -7.206548 0.256232 1990.590345 19.238570 13941.114180 0.00000100 up 3.510e-05 500/1 -7.518375 0.064463 500.796185 13.711905 -1069.906099 0.00000007 up 1.490e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 12 liquid = 13 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 2 | 0 | 2 1125 | 4 | 0 | 4 1250 | 2 | 2 | 4 1375 | 3 | 1 | 4 1500 | 0 | 6 | 6 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1332.84 K Uncertainty = 62.58 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/d87afaca-1c5c-4a69-83fe-fb28669296f1/TiPbO3/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 25 Total log files (incl. subruns) = 74 Total wall time = 57:40:39 Total seconds = 207639 Total GPU hours = 57.68 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1332.8393656101766 STD_LMP = 62.58444282152818 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.39728472 PBE_energy_eV_per_atom = -7.39878464 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.35000389 PBE_energy_eV_per_atom = -7.34605290 DH_LMP_raw_PBE = 0.04728083 eV/atom DH_LMP_PBE = 0.03633175 eV/atom DH_PBE = 0.04178266 eV/atom Cp_solid_PBE = 1.85842403e-04 eV/atom/K Cp_liquid_PBE = 2.08324766e-04 eV/atom/K Cp_avg_PBE = 1.97083584e-04 eV/atom/K DeltaT_PBE = 55.56 K DH_raw_PBE = 0.05273175 eV/atom MT_PBE = 1532.80745847 K