======================================================================================================= 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 -10.437641970000000 7.8316954100000000 8.1389394900000003 0.0000000000000000 7.8316984400000003 -8.1389394900000003 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.438 11.295 11.295 92.204 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: 0.0000000000000000 6.3843124266456469E-002 6.3843124266456469E-002 0.0000000000000000 6.1433077041138338E-002 -6.1433053273340740E-002 -9.5807080073661496E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 45 90 total: 135 POSCAR_STRCT atoms = 135 Accepted radius = 11 with 135 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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 = 355.870595 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 22204.693700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -46273.393900 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -13015.541780 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 22204.693700 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 4300.273270 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 37313.268700 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -34016.823800 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 2277.696549 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 134740.652000 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 76183.235400 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 19286.667283 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = -16578.466280 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 5 Current scale = 1.0325000000000004 Pressure = -350.199270 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/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 = 6626.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6633.4923315410815 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 68307.065600 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 14507.988170 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -17627.613870 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = 9740.433280 Step reduced to 0.0025 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -7653.631836 Step reduced to 0.00125 New scale = 1.0487500000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10784.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10808.340509225014 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === 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: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 43728.459060 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -3229.285490 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10442.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10419.966813242640 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0425000000000004 ============================== Iteration 1 Current scale = 1.0425000000000004 Pressure = 5833.844310 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -33918.003450 Step reduced to 0.005 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -23286.372660 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = 3150.546760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = -285.234602 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 9005.882920 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = -32674.949980 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 3 Current scale = 1.0475000000000008 Pressure = -13957.963637 New scale = 1.0425000000000009 ============================== Iteration 4 Current scale = 1.0425000000000009 Pressure = 764.847870 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0487500000000005 ============================== Iteration 1 Current scale = 1.0487500000000005 Pressure = -9784.113440 Step reduced to 0.005 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 16498.990840 Step reduced to 0.0025 New scale = 1.0462500000000006 ============================== Iteration 3 Current scale = 1.0462500000000006 Pressure = 1588.779696 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 2400 | 3 | 1 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2434.24 K Uncertainty = 10054.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2434.2434619999999 10053.602239126501 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -600.427326 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 20599.356300 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = -26282.418660 Step reduced to 0.005 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -3792.151080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -4845.023320 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0462500000000006 ============================== Iteration 1 Current scale = 1.0462500000000006 Pressure = 7086.510510 New scale = 1.0562500000000006 ============================== Iteration 2 Current scale = 1.0562500000000006 Pressure = -29868.468760 Step reduced to 0.005 New scale = 1.0512500000000007 ============================== Iteration 3 Current scale = 1.0512500000000007 Pressure = -15054.528810 New scale = 1.0462500000000008 ============================== Iteration 4 Current scale = 1.0462500000000008 Pressure = 6426.389160 Step reduced to 0.0025 New scale = 1.0487500000000007 ============================== Iteration 5 Current scale = 1.0487500000000007 Pressure = -7119.754840 Step reduced to 0.00125 New scale = 1.0475000000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0475000000000008 ============================== Iteration 1 Current scale = 1.0475000000000008 Pressure = 10359.963320 New scale = 1.0575000000000008 ============================== Iteration 2 Current scale = 1.0575000000000008 Pressure = -29818.310597 Step reduced to 0.005 New scale = 1.0525000000000009 ============================== Iteration 3 Current scale = 1.0525000000000009 Pressure = -19140.761384 New scale = 1.047500000000001 ============================== Iteration 4 Current scale = 1.047500000000001 Pressure = 1803.621610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 3629.594360 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2501.58 K Uncertainty = 178.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.2600976833919 179.70826937804310 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2502.2600976833919 179.70826937804310 possibilities: current fit 0 2502.2600976833919 179.70826937804310 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 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 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 15175.176500 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -26123.534620 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 3 Current scale = 1.047500000000001 Pressure = -2297.681910 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps ['Hf', 'B'] elements: ['Hf', 'B'] counts: [45, 90] solid atom IDs: 1:135 liquid atom IDs: 136:270 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/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 0 | 1 | 1 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2457.43 K Uncertainty = 96.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2456.6122015233750 96.563662882293812 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 0 1 1 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -8620.016520 Step reduced to 0.005 New scale = 1.042500000000001 ============================== Iteration 2 Current scale = 1.042500000000001 Pressure = 11022.414120 Step reduced to 0.0025 New scale = 1.045000000000001 ============================== Iteration 3 Current scale = 1.045000000000001 Pressure = 1511.735480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = -1980.171860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.045000000000001 ============================== Iteration 1 Current scale = 1.045000000000001 Pressure = 5056.678480 New scale = 1.055000000000001 ============================== Iteration 2 Current scale = 1.055000000000001 Pressure = -33882.446630 Step reduced to 0.005 New scale = 1.0500000000000012 ============================== Iteration 3 Current scale = 1.0500000000000012 Pressure = -9773.444850 New scale = 1.0450000000000013 ============================== Iteration 4 Current scale = 1.0450000000000013 Pressure = 316.476722 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2428.15 K Uncertainty = 58.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2428.3212700181507 58.049854216928225 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2600 0 4 4 2800 0 4 4 current fit 1 2428.3212700181507 58.049854216928225 possibilities: current fit 0 2428.3212700181507 58.049854216928225 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ --- 1000/1 -8.657326 0.128173 995.277765 10.180779 1491.596718 0.00000007 up 2.530e-10 1500/1 -8.588215 0.191382 1486.101570 10.304040 -991.160586 0.00000077 up 3.040e-09 2000/1 -8.468429 0.260076 2019.511815 10.356452 31159.566500 -0.00003866 down 1.140e-07 2000/2 -8.476216 0.267406 2076.431390 10.304610 43726.244500 -0.00003140 down 7.830e-07 2000/3 -8.391046 0.262988 2042.127185 10.652739 -10593.756765 -0.00003395 down 1.260e-06 2000/4 -8.247325 0.260416 2022.158815 10.864292 3590.196350 -0.00001794 down 2.600e-06 2400/1 -8.163774 0.309711 2404.937280 11.038055 6372.254845 -0.00001310 down 2.680e-06 2400/2 -8.177723 0.310938 2414.462835 11.063000 -958.572522 -0.00001743 down 4.600e-06 2400/3 -8.166808 0.312103 2423.512640 11.137867 -4497.293270 -0.00001625 down 1.010e-06 2400/4 -8.174649 0.311759 2420.841265 11.018038 8049.295965 -0.00001595 down 1.570e-06 2600/1 -8.162077 0.338268 2626.680455 11.250518 -32894.871500 -0.00003157 down 4.460e-06 2600/2 -8.048768 0.338342 2627.256605 11.414205 -3139.391891 -0.00000562 down 6.290e-06 2600/3 -8.106707 0.344631 2676.094750 11.353289 -18618.400155 -0.00001897 down 7.690e-06 2600/4 -8.087513 0.340724 2645.756500 11.379205 -13317.141025 -0.00001259 down 3.140e-06 2800/1 -7.986040 0.360245 2797.340965 11.571602 -2131.973987 -0.00000502 down 1.340e-05 2800/2 -7.994968 0.357701 2777.584770 11.586630 -7773.769465 -0.00000607 down 7.470e-06 2800/3 -7.983419 0.364758 2832.377345 11.569844 -4101.420090 -0.00000394 down 7.820e-06 2800/4 -7.981294 0.360515 2799.434610 11.613149 -10002.812419 -0.00000398 down 1.180e-05 500/1 -8.721517 0.064503 500.873413 10.086277 433.645201 -0.00000009 down 6.780e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2428.09 K Uncertainty = 58.07 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/1ad5d7a7-5921-4418-8fcb-1d94d106cf60/HfB2/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 75 Total wall time = 67:40:41 Total seconds = 243641 Total GPU hours = 67.68 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2428.0870573038333 STD_LMP = 58.0704204686096 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.17264765 PBE_energy_eV_per_atom = -9.08822569 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.14358259 PBE_energy_eV_per_atom = -9.06268786 DH_LMP_raw_PBE = 0.02906506 eV/atom DH_LMP_PBE = -0.03189748 eV/atom DH_PBE = -0.03542471 eV/atom Cp_solid_PBE = 2.76555204e-04 eV/atom/K Cp_liquid_PBE = 4.85476620e-04 eV/atom/K Cp_avg_PBE = 3.81015912e-04 eV/atom/K DeltaT_PBE = 160.00 K DH_raw_PBE = 0.02553783 eV/atom MT_PBE = 2696.58540684 K