======================================================================================================= 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: -5.1365851399999993 -7.2642264000000001 5.9312104000000003 -2.5682911000000002 7.2642264000000001 7.4140189700000008 -9.4170705600000009 2.4214088000000000 -4.4484137700000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.693 10.693 10.693 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: -4.1296182136481799E-002 -1.4748655139693921E-002 -7.9642580990363629E-002 -6.6744690891778147E-002 6.4658895009979220E-002 1.8771965410296007E-002 5.1090768734678479E-002 6.6417999486375140E-002 -4.5981692255089981E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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 = 38778.863300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1211.378145 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 29261.035500 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -6246.748720 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 11254.709480 Step reduced to 0.0025 New scale = 1.0175 ============================== Iteration 4 Current scale = 1.0175 Pressure = 2119.102916 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 34860.740800 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = -2052.882591 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 28085.070400 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -2882.724329 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 6638.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6629.5348622805250 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: 1.0375 ============================== Iteration 1 Current scale = 1.0375 Pressure = 35176.889400 New scale = 1.0475 ============================== Iteration 2 Current scale = 1.0475 Pressure = 8403.968059 New scale = 1.0575 ============================== Iteration 3 Current scale = 1.0575 Pressure = -15433.943661 Step reduced to 0.005 New scale = 1.0525000000000002 ============================== Iteration 4 Current scale = 1.0525000000000002 Pressure = -5413.839540 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = 8404.147574 Step reduced to 0.0025 New scale = 1.0500000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 9740.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9775.9586495748699 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 62744.289600 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 39187.170630 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 19036.704300 New scale = 1.0800000000000003 ============================== Iteration 4 Current scale = 1.0800000000000003 Pressure = 6291.301690 New scale = 1.0900000000000003 ============================== Iteration 5 Current scale = 1.0900000000000003 Pressure = -10170.438001 Step reduced to 0.005 New scale = 1.0850000000000004 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 14310.29 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14261.928573289944 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: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -16894.408640 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -10030.607515 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -6540.348880 New scale = 1.0700000000000007 ============================== Iteration 4 Current scale = 1.0700000000000007 Pressure = 1302.870889 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 = 14299.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14282.973064267819 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: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -20090.019770 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = -12307.296290 New scale = 1.0750000000000006 ============================== Iteration 3 Current scale = 1.0750000000000006 Pressure = -6940.816801 New scale = 1.0700000000000007 ============================== Iteration 4 Current scale = 1.0700000000000007 Pressure = 243.300867 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13744.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13785.093027945715 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = 5730.259780 New scale = 1.0800000000000007 ============================== Iteration 2 Current scale = 1.0800000000000007 Pressure = -13761.942480 Step reduced to 0.005 New scale = 1.0750000000000008 ============================== Iteration 3 Current scale = 1.0750000000000008 Pressure = -7922.975730 New scale = 1.070000000000001 ============================== Iteration 4 Current scale = 1.070000000000001 Pressure = 3696.827635 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.070000000000001 ============================== Iteration 1 Current scale = 1.070000000000001 Pressure = 2714.442680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.070000000000001 ============================== Iteration 1 Current scale = 1.070000000000001 Pressure = 4106.863660 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = 3015.895130 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = 13174.921860 New scale = 1.0950000000000004 ============================== Iteration 2 Current scale = 1.0950000000000004 Pressure = -3206.817939 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0950000000000004 ============================== Iteration 1 Current scale = 1.0950000000000004 Pressure = -304.449990 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10249.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10239.552005923235 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0950000000000004 ============================== Iteration 1 Current scale = 1.0950000000000004 Pressure = 20807.957390 New scale = 1.1050000000000004 ============================== Iteration 2 Current scale = 1.1050000000000004 Pressure = 22799.129740 New scale = 1.1150000000000004 ============================== Iteration 3 Current scale = 1.1150000000000004 Pressure = 17954.744880 New scale = 1.1250000000000004 ============================== Iteration 4 Current scale = 1.1250000000000004 Pressure = 12740.282600 New scale = 1.1350000000000005 ============================== Iteration 5 Current scale = 1.1350000000000005 Pressure = 2239.287650 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps ['Mg', 'O'] elements: ['Mg', 'O'] counts: [66, 66] 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/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 3 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10249.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10274.860325678697 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0950000000000004 ============================== Iteration 1 Current scale = 1.0950000000000004 Pressure = 27134.575620 New scale = 1.1050000000000004 ============================== Iteration 2 Current scale = 1.1050000000000004 Pressure = 18356.847830 New scale = 1.1150000000000004 ============================== Iteration 3 Current scale = 1.1150000000000004 Pressure = 21092.020230 New scale = 1.1250000000000004 ============================== Iteration 4 Current scale = 1.1250000000000004 Pressure = 14123.330220 New scale = 1.1350000000000005 ============================== Iteration 5 Current scale = 1.1350000000000005 Pressure = 5507.478460 New scale = 1.1450000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 4 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 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10852.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10829.917769826325 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.1450000000000005 ============================== Iteration 1 Current scale = 1.1450000000000005 Pressure = 8493.384370 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = -2072.208960 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 7610.688800 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = -930.513990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.15 ============================== Iteration 1 Current scale = 1.15 Pressure = 6959.424200 New scale = 1.15 ============================== Iteration 2 Current scale = 1.15 Pressure = 15791.553850 New scale = 1.15 ============================== Iteration 3 Current scale = 1.15 Pressure = 6373.941537 New scale = 1.15 ============================== Iteration 4 Current scale = 1.15 Pressure = 7184.237540 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 4802.055980 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.68 K Uncertainty = 110.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3520.2640757218101 110.35210215811304 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 current fit 1 3520.2640757218101 110.35210215811304 possibilities: current fit 0 3520.2640757218101 110.35210215811304 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 -5.846778 0.129091 1002.488695 10.121702 1032.334242 -0.00000003 down 1.020e-08 1500/1 -5.771861 0.193612 1503.543150 10.404419 60.024749 0.00000070 up 6.750e-09 2000/1 -5.689094 0.258039 2003.865205 10.744397 -2961.293973 0.00000083 up 3.550e-09 2800/1 -5.530155 0.356039 2764.911955 11.430593 -3336.925491 0.00000595 up 2.260e-08 3200/1 -5.436504 0.412295 3201.781720 11.888089 -1930.934366 0.00000048 up 4.410e-07 3200/2 -5.431355 0.412153 3200.677245 11.925179 -4680.578938 0.00000253 up 2.120e-07 3200/3 -5.437012 0.406792 3159.043410 11.845627 -672.725352 0.00000158 up 1.650e-07 3200/4 -5.445039 0.413349 3209.968070 11.823358 -641.509478 0.00000212 up 9.170e-09 3600/1 -5.107096 0.459960 3571.935355 13.212397 60174.964600 0.00003157 up 1.190e-04 3600/2 -5.301266 0.458536 3560.875230 12.578692 -1402.791641 0.00000254 up 3.010e-08 3600/3 -5.085731 0.457326 3551.480960 13.415499 55181.772050 0.00002766 up 1.200e-04 3600/4 -5.061069 0.461906 3587.047440 14.324051 30940.228700 0.00000772 up 1.190e-04 4000/1 -4.942152 0.507126 3938.215350 15.522623 21690.383250 0.00000754 up 2.260e-04 4000/2 -4.945638 0.510277 3962.687300 15.646423 16669.981410 0.00000550 up 1.990e-04 4000/3 -4.939671 0.510695 3965.927125 15.620009 17560.118580 0.00000742 up 2.110e-04 4000/4 -4.934596 0.509829 3959.208670 15.669984 17243.709575 0.00001024 up 3.210e-04 500/1 -5.915297 0.064790 503.143701 9.880894 -1748.170728 -0.00000008 down 4.330e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.45 K Uncertainty = 111.22 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/a7424ea3-6078-4f81-90e5-ac6bae61377c/MgO/Dir_lammps/cost_table.out Collected 65 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 65 Total wall time = 55:46:05 Total seconds = 200765 Total GPU hours = 55.77 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3519.4458897736126 STD_LMP = 111.21754718220639 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.41144280 PBE_energy_eV_per_atom = -5.37687487 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.06553598 PBE_energy_eV_per_atom = -5.03791416 DH_LMP_raw_PBE = 0.34590682 eV/atom DH_LMP_PBE = 0.26061934 eV/atom DH_PBE = 0.25367324 eV/atom Cp_solid_PBE = 1.94376510e-04 eV/atom/K Cp_liquid_PBE = 3.38670218e-04 eV/atom/K Cp_avg_PBE = 2.66523364e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.33896072 eV/atom MT_PBE = 3425.64461087 K