======================================================================================================= 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: -10.055845180000000 5.1506447000000000 1.6378198600000000 4.9995451700000002 10.301289400000000 4.4572242499999994 5.6754840000000001E-002 5.1506447000000000 -10.552268359999999 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.416 12.287 11.742 87.494 86.289 85.878 In UNIT-cell, number of atoms: 4 8 total: 12 Inverse Matrix is: -8.0368473234779123E-002 3.8326732653062051E-002 3.7150079286550038E-003 3.2358408776801600E-002 6.4716817553603201E-002 3.2358408776801600E-002 1.5362134594839139E-002 3.1794923088250625E-002 -7.8951980771340399E-002 In SUPER-cell, number of atoms: 48 96 total: 144 POSCAR_STRCT atoms = 144 Accepted radius = 11 with 144 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps ['Hf', 'O'] elements: ['Hf', 'O'] counts: [48, 96] solid atom IDs: 1:144 liquid atom IDs: 145:288 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 = 5441.882691 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -44670.568100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -20953.613300 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 5441.876733 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -8157.831930 Step reduced to 0.00125 New scale = 1.0012500000000002 Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0012500000000002 ============================== Iteration 1 Current scale = 1.0012500000000002 Pressure = 24226.176800 New scale = 1.0112500000000002 ============================== Iteration 2 Current scale = 1.0112500000000002 Pressure = -27069.022600 Step reduced to 0.005 New scale = 1.0062500000000003 ============================== Iteration 3 Current scale = 1.0062500000000003 Pressure = -2990.344334 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0062500000000003 ============================== Iteration 1 Current scale = 1.0062500000000003 Pressure = 34304.298000 New scale = 1.0162500000000003 ============================== Iteration 2 Current scale = 1.0162500000000003 Pressure = -15988.022265 Step reduced to 0.005 New scale = 1.0112500000000004 ============================== Iteration 3 Current scale = 1.0112500000000004 Pressure = 13914.451150 Step reduced to 0.0025 New scale = 1.0137500000000004 ============================== Iteration 4 Current scale = 1.0137500000000004 Pressure = -1306.717104 Converged! 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 = 54414.339900 New scale = 1.0237500000000004 ============================== Iteration 2 Current scale = 1.0237500000000004 Pressure = 26739.789400 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 5450.490810 New scale = 1.0437500000000004 ============================== Iteration 4 Current scale = 1.0437500000000004 Pressure = -25846.283220 Step reduced to 0.005 New scale = 1.0387500000000005 ============================== Iteration 5 Current scale = 1.0387500000000005 Pressure = -18258.759684 New scale = 1.0337500000000006 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/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 = 6614.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.9933962608138 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: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 33697.767700 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = 11064.708686 New scale = 1.0537500000000006 ============================== Iteration 3 Current scale = 1.0537500000000006 Pressure = -775.270730 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/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 = 10800.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10820.713866367356 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: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = 12683.624800 New scale = 1.0437500000000006 ============================== Iteration 2 Current scale = 1.0437500000000006 Pressure = -13730.896867 Step reduced to 0.005 New scale = 1.0387500000000007 ============================== Iteration 3 Current scale = 1.0387500000000007 Pressure = 3612.689870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/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 = 10426.97 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10436.026095495710 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: 1.0387500000000007 ============================== Iteration 1 Current scale = 1.0387500000000007 Pressure = 9103.193570 New scale = 1.0487500000000007 ============================== Iteration 2 Current scale = 1.0487500000000007 Pressure = -15205.574410 Step reduced to 0.005 New scale = 1.0437500000000008 ============================== Iteration 3 Current scale = 1.0437500000000008 Pressure = -924.184410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 634.193700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = -2040.261014 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: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -2409.944961 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -862.191190 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -35.486035 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/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 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9529.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9489.7427960392051 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 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 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: 1.0337500000000006 ============================== Iteration 1 Current scale = 1.0337500000000006 Pressure = -6389.040200 Step reduced to 0.005 New scale = 1.0287500000000007 ============================== Iteration 2 Current scale = 1.0287500000000007 Pressure = 2638.669610 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0287500000000007 ============================== Iteration 1 Current scale = 1.0287500000000007 Pressure = 19478.136400 New scale = 1.0387500000000007 ============================== Iteration 2 Current scale = 1.0387500000000007 Pressure = -12938.476360 Step reduced to 0.005 New scale = 1.0337500000000008 ============================== Iteration 3 Current scale = 1.0337500000000008 Pressure = -101.636720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = 3265.316700 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 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 3 | 1 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2265.03 K Uncertainty = 10465.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2265.0337599999998 10438.644443736675 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 3 1 4 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = -39155.578000 Step reduced to 0.005 New scale = 1.028750000000001 ============================== Iteration 2 Current scale = 1.028750000000001 Pressure = -30475.789220 New scale = 1.023750000000001 ============================== Iteration 3 Current scale = 1.023750000000001 Pressure = -11227.561451 New scale = 1.0187500000000012 ============================== Iteration 4 Current scale = 1.0187500000000012 Pressure = 788.422620 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = -6614.224692 Step reduced to 0.005 New scale = 1.038750000000001 ============================== Iteration 2 Current scale = 1.038750000000001 Pressure = -5390.540510 New scale = 1.033750000000001 ============================== Iteration 3 Current scale = 1.033750000000001 Pressure = 8606.796830 Step reduced to 0.0025 New scale = 1.036250000000001 ============================== Iteration 4 Current scale = 1.036250000000001 Pressure = -3474.029843 Converged! Now running full trajectory... Completed! ============================== 2600, 2600, 1 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0437500000000008 ============================== Iteration 1 Current scale = 1.0437500000000008 Pressure = 5372.014030 New scale = 1.0537500000000009 ============================== Iteration 2 Current scale = 1.0537500000000009 Pressure = -8006.123140 Step reduced to 0.005 New scale = 1.048750000000001 ============================== Iteration 3 Current scale = 1.048750000000001 Pressure = -11290.606528 New scale = 1.043750000000001 ============================== Iteration 4 Current scale = 1.043750000000001 Pressure = -1762.736680 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 0 | 1 | 1 2400 | 2 | 2 | 4 2600 | 0 | 1 | 1 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2202.59 K Uncertainty = 1873.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2202.5853937088004 1860.7879972952587 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 3 1 4 2200 0 1 1 2400 2 2 4 2600 0 1 1 2800 0 4 4 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = -40800.304900 Step reduced to 0.005 New scale = 1.028750000000001 ============================== Iteration 2 Current scale = 1.028750000000001 Pressure = -30209.591960 New scale = 1.023750000000001 ============================== Iteration 3 Current scale = 1.023750000000001 Pressure = -5638.075919 New scale = 1.0187500000000012 ============================== Iteration 4 Current scale = 1.0187500000000012 Pressure = 6332.615750 Step reduced to 0.0025 New scale = 1.021250000000001 ============================== Iteration 5 Current scale = 1.021250000000001 Pressure = -5099.852710 Step reduced to 0.00125 New scale = 1.0200000000000011 Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = -3357.697168 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = 2445.689601 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.036250000000001 ============================== Iteration 1 Current scale = 1.036250000000001 Pressure = 281.280930 Converged! Now running full trajectory... Completed! ============================== 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: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 9437.999010 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = -5561.373920 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 3 Current scale = 1.0487500000000012 Pressure = 3599.104500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0487500000000012 ============================== Iteration 1 Current scale = 1.0487500000000012 Pressure = 2177.195680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0487500000000012 ============================== Iteration 1 Current scale = 1.0487500000000012 Pressure = -2344.319150 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out Collected 25 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2279.65 K Uncertainty = 121.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2279.8000747583842 121.83604569955081 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0200000000000011 ============================== Iteration 1 Current scale = 1.0200000000000011 Pressure = -3668.379285 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0200000000000011 ============================== Iteration 1 Current scale = 1.0200000000000011 Pressure = 2858.692570 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0200000000000011 ============================== Iteration 1 Current scale = 1.0200000000000011 Pressure = 1801.483331 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2600, 2600, 4 Adaptive temp step = 100 2600 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2293.76 K Uncertainty = 101.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2294.8458391790891 102.16478970280251 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 3 1 4 2400 2 2 4 2600 0 4 4 2800 0 4 4 current fit 1 2294.8458391790891 102.16478970280251 possibilities: current fit 1 2294.3979864025446 102.23649977955102 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 -10.048998 0.128441 997.128237 11.994980 -4014.232840 0.00000047 up 6.570e-11 1500/1 -9.979257 0.193816 1504.646755 12.114028 3694.430510 -0.00000019 down 6.440e-08 1750/1 -9.942592 0.225501 1750.629905 12.164852 9843.033568 -0.00000129 down 3.130e-08 1875/1 -9.926458 0.245018 1902.147400 12.167016 17381.463145 -0.00000519 down 8.710e-08 1875/2 -9.924424 0.241997 1878.694010 12.184530 16107.303230 -0.00000293 down 1.150e-08 1875/3 -9.790092 0.243701 1891.923905 12.959731 -14480.927420 -0.00000191 down 1.940e-07 1875/4 -9.926087 0.242696 1884.121150 12.161749 16283.297020 -0.00000378 down 1.060e-07 2000/1 -9.847399 0.258226 2004.682770 12.483441 -6323.233050 -0.00001871 down 2.410e-07 2000/2 -9.768455 0.256657 1992.502880 12.961769 -7584.824772 -0.00000315 down 1.220e-06 2000/3 -9.762674 0.258313 2005.356525 13.072363 -9906.496590 -0.00000695 down 4.190e-06 2000/4 -9.778827 0.257544 1999.389175 12.978493 -3869.790061 -0.00000243 down 2.830e-07 2200/1 -9.650837 0.281573 2185.935560 13.681985 8954.657785 0.00000394 up 4.800e-06 2200/2 -9.681324 0.281579 2185.980085 13.340463 -1522.862687 0.00000257 up 1.770e-06 2200/3 -9.674142 0.280515 2177.719970 13.517408 -8824.792680 0.00000407 up 1.420e-06 2200/4 -9.667381 0.284063 2205.265310 13.527185 971.929352 0.00000585 up 2.990e-06 2400/1 -9.658270 0.307577 2387.813105 13.250881 -4163.005637 0.00000116 up 7.080e-07 2400/2 -9.622055 0.306183 2376.985620 13.749535 8954.703075 0.00000019 up 7.070e-06 2400/3 -9.626261 0.310211 2408.258045 13.713839 4951.488495 0.00000036 up 4.320e-06 2400/4 -9.618577 0.307938 2390.611260 13.461320 18979.641195 0.00000252 up 4.530e-07 2600/1 -9.569219 0.335304 2603.065250 13.850913 16982.592555 0.00000520 up 8.430e-06 2600/2 -9.565294 0.335260 2602.719025 14.096614 11749.654269 0.00000226 up 6.150e-06 2600/3 -9.558730 0.332988 2585.086525 14.258599 8275.232871 0.00000157 up 9.870e-06 2600/4 -9.551815 0.332056 2577.851025 14.408492 6712.829593 0.00000283 up 2.040e-05 2800/1 -9.524125 0.359437 2790.417455 14.628396 10324.278501 0.00000243 up 8.360e-06 2800/2 -9.502823 0.356096 2764.479925 14.650136 4564.298060 0.00000413 up 1.450e-05 2800/3 -9.512774 0.362414 2813.526330 14.650522 10871.522380 0.00000348 up 3.510e-05 2800/4 -9.505478 0.362333 2812.895315 14.649910 13056.166205 0.00000283 up 4.860e-05 500/1 -10.119982 0.065045 504.961005 11.805559 647.289445 -0.00000012 down 5.660e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out Collected 28 folders Wrote phase_pred.csv Label counts: solid = 16 liquid = 12 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 3 | 1 | 4 2200 | 3 | 1 | 4 2400 | 2 | 2 | 4 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2294.09 K Uncertainty = 101.72 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 28 Total log files (incl. subruns) = 93 Total wall time = 32:48:54 Total seconds = 118134 Total GPU hours = 32.81 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2294.090370273738 STD_LMP = 101.71796070439875 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.66043083 PBE_energy_eV_per_atom = -10.57853026 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.63486030 PBE_energy_eV_per_atom = -10.55342492 DH_LMP_raw_PBE = 0.02557053 eV/atom DH_LMP_PBE = 0.01067997 eV/atom DH_PBE = 0.01021478 eV/atom Cp_solid_PBE = 2.52231122e-04 eV/atom/K Cp_liquid_PBE = 3.06164974e-04 eV/atom/K Cp_avg_PBE = 2.79198048e-04 eV/atom/K DeltaT_PBE = 53.33 K DH_raw_PBE = 0.02510534 eV/atom MT_PBE = 2194.16636577 K