======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.384714499999999 7.9723232099999990 8.2850855699999997 0.0000000000000000 7.9723262400000001 -8.2850855699999997 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.385 11.498 11.498 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002 0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002 -9.6295377210418281E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] 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 = 10290.390390 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -31575.340500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11246.689070 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 10290.394760 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -646.807742 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 18893.597300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -24538.699200 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -4463.785740 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 89829.465200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 76967.048500 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 35566.165020 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 27394.280500 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = 18080.161890 New scale = 1.0575000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 20622.889600 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 6549.109660 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = -2737.598930 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/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 = 7586.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7605.9023400050837 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: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 10548.536240 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -25097.256900 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -7014.365444 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 7966.209840 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = -516.739592 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/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 = 7349.94 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7354.0406985613690 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -40678.281200 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -17661.722610 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -17735.719460 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -12210.415500 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -2561.642337 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/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 = 7152.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1387.7171264999999 7138.0870577348669 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: 1.0375000000000008 ============================== Iteration 1 Current scale = 1.0375000000000008 Pressure = 8997.771122 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -6753.213500 Step reduced to 0.005 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = -1633.609860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -281.865600 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = -5544.731460 Step reduced to 0.005 New scale = 1.037500000000001 ============================== Iteration 2 Current scale = 1.037500000000001 Pressure = 11555.379700 Step reduced to 0.0025 New scale = 1.040000000000001 ============================== Iteration 3 Current scale = 1.040000000000001 Pressure = 6672.740230 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 5621.018510 New scale = 1.0450000000000008 ============================== Iteration 5 Current scale = 1.0450000000000008 Pressure = 9781.044180 New scale = 1.0475000000000008 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: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -590.285000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1200 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 3803.467280 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1500 1300 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 740.761761 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1501.78 K Uncertainty = 6563.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1501.7761796550001 6562.2082499220151 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 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 next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0775000000000003 ============================== Iteration 1 Current scale = 1.0775000000000003 Pressure = -19921.112910 Step reduced to 0.005 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -10028.480330 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -8806.893750 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = 5749.497920 Step reduced to 0.0025 New scale = 1.0650000000000006 ============================== Iteration 5 Current scale = 1.0650000000000006 Pressure = 3257.367780 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1498.10 K Uncertainty = 5549.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1498.0950238074561 5518.8939227326982 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 1750 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 next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 7979.786466 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -5407.636327 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -1546.645030 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 1 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/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 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 0 | 1 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1560.98 K Uncertainty = 185.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1561.7645003088810 185.80656523759413 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 1625 0 1 1 1750 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 next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 4487.065510 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -2025.868460 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -1619.496884 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 1 | 3 | 4 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1638.83 K Uncertainty = 332.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1638.6154437164062 332.80398022907838 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 1625 1 3 4 1750 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 next job: 4 MD duplicate(s) at 1500.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1375, 1375, 4 Adaptive temp step = 100 1375 1500, 1500, 4 Adaptive temp step = 100 1500 1500, 1500, 4 Adaptive temp step = 100 1500 1625, 1625, 4 Adaptive temp step = 100 1625 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 2289.307670 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0650000000000006 ============================== Iteration 1 Current scale = 1.0650000000000006 Pressure = 10877.652300 New scale = 1.0750000000000006 ============================== Iteration 2 Current scale = 1.0750000000000006 Pressure = -12231.435750 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 3 Current scale = 1.0700000000000007 Pressure = -6865.797567 New scale = 1.0650000000000008 ============================== Iteration 4 Current scale = 1.0650000000000008 Pressure = 7707.115220 Step reduced to 0.0025 New scale = 1.0675000000000008 ============================== Iteration 5 Current scale = 1.0675000000000008 Pressure = 1152.743300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0675000000000008 ============================== Iteration 1 Current scale = 1.0675000000000008 Pressure = -6537.309630 Step reduced to 0.005 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = 2509.784847 Converged! Now running full trajectory... Completed! ============================== 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.77 K Uncertainty = 56.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1524.8743801626372 56.581986888185689 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 4 0 4 1500 2 2 4 1625 1 3 4 1750 0 4 4 2000 0 1 1 current fit 1 1524.8743801626372 56.581986888185689 possibilities: current fit 1 1524.4977412188914 56.181145861070156 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 -6.017602 0.129192 1003.655559 11.999969 -1417.159862 -0.00000007 down 1.740e-08 P1 (1) 1250/1 -5.979296 0.158946 1234.804435 12.061508 380.725420 0.00000027 up 7.590e-09 P2_1 (4) 1375/1 -5.850350 0.188965 1468.013330 12.368582 -6430.487913 -0.00003210 down 3.670e-07 P1 (1) 1375/2 -5.670132 0.177196 1376.581175 13.243591 -3155.978284 -0.00000378 down 3.240e-08 P1 (1) 1375/3 -5.634528 0.175823 1365.915515 13.472829 1366.334467 -0.00000384 down 1.500e-06 P1 (1) 1375/4 -5.619749 0.178116 1383.733885 13.546032 903.195557 -0.00000578 down 2.280e-06 P1 (1) 1500/1 -5.592512 0.195223 1516.628175 13.967258 180.598751 -0.00001110 down 1.680e-05 P1 (1) 1500/2 -5.585265 0.195522 1518.952560 13.685810 3231.515365 -0.00000599 down 2.540e-06 P1 (1) 1500/3 -5.566997 0.191554 1488.125245 14.000085 5715.986582 -0.00000561 down 1.020e-05 P1 (1) 1500/4 -5.642767 0.194602 1511.805910 13.489148 -11454.203355 -0.00001461 down 1.760e-06 P1 (1) 1625/1 -5.511029 0.208229 1617.666610 14.596785 -7300.410492 -0.00000371 down 5.900e-06 P1 (1) 1625/2 -5.575265 0.210400 1634.538675 13.708389 1379.267711 -0.00000602 down 2.210e-06 P1 (1) 1625/3 -5.551099 0.207886 1615.007530 14.219510 -994.326345 0.00000146 up 1.150e-05 P1 (1) 1625/4 -5.505555 0.209119 1624.584765 14.505373 -5135.650665 -0.00000254 down 8.920e-06 P1 (1) 1750/1 -5.549870 0.227886 1770.379340 14.408556 -5601.823800 -0.00000547 down 3.570e-06 P1 (1) 1750/2 -5.498678 0.227587 1768.054975 14.569395 -5110.722844 -0.00000376 down 1.050e-05 P1 (1) 1750/3 -5.510533 0.226863 1762.429110 14.579531 -626.263565 -0.00000248 down 1.370e-05 P1 (1) 1750/4 -5.461822 0.224623 1745.030905 15.012359 2525.454845 -0.00000056 down 2.730e-05 P1 (1) 2000/1 -5.395514 0.256288 1991.025345 15.515820 16828.218200 0.00000132 up 1.740e-05 500/1 -6.087291 0.064947 504.553683 11.840385 -325.954266 0.00000001 up 3.230e-09 P2_1 (4) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out Collected 20 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 4 | 0 | 4 1500 | 2 | 2 | 4 1625 | 1 | 3 | 4 1750 | 0 | 4 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1524.63 K Uncertainty = 56.36 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 77 Total wall time = 16:06:33 Total seconds = 57993 Total GPU hours = 16.11 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1524.6270615752112 STD_LMP = 56.357091226113475 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.66438363 PBE_energy_eV_per_atom = -5.57191849 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.54740750 PBE_energy_eV_per_atom = -5.45850819 DH_LMP_raw_PBE = 0.11697613 eV/atom DH_LMP_PBE = 0.06372804 eV/atom DH_PBE = 0.06016221 eV/atom Cp_solid_PBE = 4.77732396e-04 eV/atom/K Cp_liquid_PBE = 3.50571262e-04 eV/atom/K Cp_avg_PBE = 4.14151829e-04 eV/atom/K DeltaT_PBE = 128.57 K DH_raw_PBE = 0.11341030 eV/atom MT_PBE = 1439.31831846 K