======================================================================================================= 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 8.3052168599999998 -8.3052168599999998 0.0000000000000000 8.3052168599999998 8.3052168599999998 12.457825289999999 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.745 11.745 12.458 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 6 total: 7 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.0270831924630401E-002 6.0203123943472797E-002 6.0203123943472797E-002 -0.0000000000000000 -6.0203123943472797E-002 6.0203123943472797E-002 0.0000000000000000 In SUPER-cell, number of atoms: 24 144 total: 168 POSCAR_STRCT atoms = 168 Accepted radius = 11 with 168 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps ['La', 'B'] elements: ['La', 'B'] counts: [24, 144] 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 = 9990.195840 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -41757.936000 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -16816.029700 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 9990.195840 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -3439.934377 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 = 12269.680440 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -39040.088300 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -13737.143840 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 12269.684260 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = -1272.871750 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000003 ============================== Iteration 1 Current scale = 1.0050000000000003 Pressure = 39785.193800 New scale = 1.0150000000000003 ============================== Iteration 2 Current scale = 1.0150000000000003 Pressure = -8437.911860 Step reduced to 0.005 New scale = 1.0100000000000005 ============================== Iteration 3 Current scale = 1.0100000000000005 Pressure = 16642.763890 Step reduced to 0.0025 New scale = 1.0125000000000004 ============================== Iteration 4 Current scale = 1.0125000000000004 Pressure = 9653.634300 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = -10483.350120 Step reduced to 0.00125 New scale = 1.0137500000000004 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0137500000000004 ============================== Iteration 1 Current scale = 1.0137500000000004 Pressure = 24722.606540 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = -9546.205770 Step reduced to 0.005 New scale = 1.0187500000000005 ============================== Iteration 3 Current scale = 1.0187500000000005 Pressure = 15855.715450 Step reduced to 0.0025 New scale = 1.0212500000000004 ============================== Iteration 4 Current scale = 1.0212500000000004 Pressure = -7341.327008 Step reduced to 0.00125 New scale = 1.0200000000000005 ============================== Iteration 5 Current scale = 1.0200000000000005 Pressure = 6116.944829 Step reduced to 0.000625 New scale = 1.0206250000000006 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6625.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6631.5146388104877 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1000 ... Using closest available scale or default: 1.0206250000000006 ============================== Iteration 1 Current scale = 1.0206250000000006 Pressure = 40679.205450 New scale = 1.0306250000000006 ============================== Iteration 2 Current scale = 1.0306250000000006 Pressure = 8513.714240 New scale = 1.0406250000000006 ============================== Iteration 3 Current scale = 1.0406250000000006 Pressure = -11908.309285 Step reduced to 0.005 New scale = 1.0356250000000007 ============================== Iteration 4 Current scale = 1.0356250000000007 Pressure = 2959.402800 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9741.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.3559168015599 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0356250000000007 ============================== Iteration 1 Current scale = 1.0356250000000007 Pressure = 36148.843500 New scale = 1.0456250000000007 ============================== Iteration 2 Current scale = 1.0456250000000007 Pressure = 24004.393300 New scale = 1.0556250000000007 ============================== Iteration 3 Current scale = 1.0556250000000007 Pressure = -12335.432450 Step reduced to 0.005 New scale = 1.0506250000000008 ============================== Iteration 4 Current scale = 1.0506250000000008 Pressure = -1425.977260 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14284.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14283.074530418600 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0506250000000008 ============================== Iteration 1 Current scale = 1.0506250000000008 Pressure = -12373.326240 Step reduced to 0.005 New scale = 1.045625000000001 ============================== Iteration 2 Current scale = 1.045625000000001 Pressure = -1130.449339 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14381.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14409.984274249553 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0356250000000007 ============================== Iteration 1 Current scale = 1.0356250000000007 Pressure = 10582.232020 New scale = 1.0456250000000007 ============================== Iteration 2 Current scale = 1.0456250000000007 /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps ['La', 'B'] elements: ['La', 'B'] counts: [24, 144] 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/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14408.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14377.838223712761 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0356250000000007 ============================== Iteration 1 Current scale = 1.0356250000000007 Pressure = 7311.939410 New scale = 1.0456250000000007 ============================== Iteration 2 Current scale = 1.0456250000000007 Pressure = -11636.339320 Step reduced to 0.005 New scale = 1.0406250000000008 ============================== Iteration 3 Current scale = 1.0406250000000008 Pressure = -10372.337810 New scale = 1.035625000000001 ============================== Iteration 4 Current scale = 1.035625000000001 Pressure = -3187.038890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.035625000000001 ============================== Iteration 1 Current scale = 1.035625000000001 Pressure = -3313.775222 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.035625000000001 ============================== Iteration 1 Current scale = 1.035625000000001 Pressure = 4745.557990 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.045625000000001 ============================== Iteration 1 Current scale = 1.045625000000001 Pressure = -5802.631980 Step reduced to 0.005 New scale = 1.040625000000001 ============================== Iteration 2 Current scale = 1.040625000000001 Pressure = 10121.250830 Step reduced to 0.0025 New scale = 1.043125000000001 ============================== Iteration 3 Current scale = 1.043125000000001 Pressure = -2481.940943 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = 2887.134654 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.043125000000001 ============================== Iteration 1 Current scale = 1.043125000000001 Pressure = -1327.080856 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2700.15 K Uncertainty = 440.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2702.0856992633576 442.11543288739080 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0206250000000006 ============================== Iteration 1 Current scale = 1.0206250000000006 Pressure = 19327.626980 New scale = 1.0306250000000006 ============================== Iteration 2 Current scale = 1.0306250000000006 Pressure = -7540.895329 Step reduced to 0.005 New scale = 1.0256250000000007 ============================== Iteration 3 Current scale = 1.0256250000000007 /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps ['La', 'B'] elements: ['La', 'B'] counts: [24, 144] 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/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2703.65 K Uncertainty = 440.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2700.6575981901092 440.38617450362011 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0206250000000006 ============================== Iteration 1 Current scale = 1.0206250000000006 Pressure = 28668.053290 New scale = 1.0306250000000006 ============================== Iteration 2 Current scale = 1.0306250000000006 Pressure = 1955.841448 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2745.98 K Uncertainty = 246.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2746.4774145843335 244.24017309161772 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = -4365.476905 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = -2603.222980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0306250000000006 ============================== Iteration 1 Current scale = 1.0306250000000006 Pressure = -9302.859440 Step reduced to 0.005 New scale = 1.0256250000000007 ============================== Iteration 2 Current scale = 1.0256250000000007 Pressure = 13578.530490 Step reduced to 0.0025 New scale = 1.0281250000000006 ============================== Iteration 3 Current scale = 1.0281250000000006 Pressure = 8753.043210 New scale = 1.0306250000000006 ============================== Iteration 4 Current scale = 1.0306250000000006 Pressure = -8358.877812 Step reduced to 0.00125 New scale = 1.0293750000000006 ============================== Iteration 5 Current scale = 1.0293750000000006 Pressure = -4753.823380 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2798.52 K Uncertainty = 113.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2799.7957483089285 114.26561238104478 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2799.7957483089285 114.26561238104478 possibilities: current fit 0 2799.7957483089285 114.26561238104478 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 -6.855544 0.128836 999.694543 10.628564 -2226.935515 -0.00000017 down 1.510e-08 1500/1 -6.745068 0.192184 1491.237485 10.783810 2218.992968 -0.00000019 down 2.360e-08 2000/1 -6.682892 0.257357 1996.942000 10.827968 12960.336820 -0.00000450 down 8.360e-08 2400/1 -6.594026 0.313921 2435.848975 10.961764 13738.407095 -0.00001103 down 1.870e-07 2400/2 -6.598721 0.316735 2457.683505 10.995560 11687.346490 -0.00001586 down 1.690e-07 2400/3 -6.614684 0.309639 2402.620155 10.887264 23342.947050 -0.00000344 down 6.730e-08 2400/4 -6.592349 0.310282 2407.610285 11.001450 6806.014289 -0.00001427 down 3.200e-07 2800/1 -6.485879 0.363776 2822.690665 11.382514 -16405.245450 -0.00002270 down 1.630e-07 2800/2 -6.500739 0.364313 2826.862485 11.310617 -7765.137414 -0.00002690 down 2.080e-07 2800/3 -6.304881 0.362715 2814.464025 11.816708 -16190.585370 -0.00000771 down 1.430e-05 2800/4 -6.318438 0.368027 2855.680185 11.714741 -11872.110638 -0.00000418 down 1.000e-05 3200/1 -5.924963 0.412446 3200.344765 12.548121 24301.326595 0.00001020 up 1.090e-04 3200/2 -5.950891 0.408067 3166.364680 12.253149 30039.708935 0.00003558 up 4.410e-05 3200/3 -5.935393 0.410266 3183.433980 12.439424 23947.649610 0.00003015 up 9.900e-05 3200/4 -5.917199 0.406871 3157.085510 12.622079 12619.456292 0.00001068 up 1.080e-04 3600/1 -5.842418 0.461226 3578.853485 13.018535 14759.380437 0.00000343 up 1.150e-04 500/1 -6.925377 0.064222 498.326729 10.484906 2871.306349 0.00000020 up 1.800e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/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 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.89 K Uncertainty = 114.16 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/77d82590-a998-4023-8ff1-f21cbd69b4b5/LaB6/Dir_lammps/cost_table.out Collected 67 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 67 Total wall time = 74:31:35 Total seconds = 268295 Total GPU hours = 74.53 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.891381799052 STD_LMP = 114.1598803227013 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.56755680 PBE_energy_eV_per_atom = -6.55024921 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.05553150 PBE_energy_eV_per_atom = -6.02479025 DH_LMP_raw_PBE = 0.51202530 eV/atom DH_LMP_PBE = 0.36620515 eV/atom DH_PBE = 0.37963881 eV/atom Cp_solid_PBE = 1.82275191e-04 eV/atom/K Cp_liquid_PBE = 6.15118490e-04 eV/atom/K Cp_avg_PBE = 2.73412786e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.52545897 eV/atom MT_PBE = 2902.60105176 K