======================================================================================================= 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: 5.6758074699999996 8.0268046500000008 6.5538585600000001 2.8379037499999997 -8.0268046500000008 8.1923232000000006 10.405647049999999 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-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/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -9605.219530 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22056.543900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6053.978010 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -9605.219530 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1825.569381 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 21477.756500 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -39281.365900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -10765.764460 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21477.756500 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4694.505863 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00125 ============================== Iteration 1 Current scale = 1.00125 Pressure = 51522.178500 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -4884.488036 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.01125 ============================== Iteration 1 Current scale = 1.01125 Pressure = 74646.499900 New scale = 1.02125 ============================== Iteration 2 Current scale = 1.02125 Pressure = 27408.140500 New scale = 1.03125 ============================== Iteration 3 Current scale = 1.03125 Pressure = -26378.385600 Step reduced to 0.005 New scale = 1.02625 ============================== Iteration 4 Current scale = 1.02625 Pressure = 6070.674010 Step reduced to 0.0025 New scale = 1.02875 ============================== Iteration 5 Current scale = 1.02875 Pressure = -3201.547291 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 6627.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6630.7524396760127 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: 1.02875 ============================== Iteration 1 Current scale = 1.02875 Pressure = 41585.528600 New scale = 1.03875 ============================== Iteration 2 Current scale = 1.03875 Pressure = 4595.521750 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 = 9722.05 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9737.9697592693865 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: 1.03875 ============================== Iteration 1 Current scale = 1.03875 Pressure = 34825.694800 New scale = 1.04875 ============================== Iteration 2 Current scale = 1.04875 Pressure = 16956.247770 New scale = 1.05875 ============================== Iteration 3 Current scale = 1.05875 Pressure = -14861.001410 Step reduced to 0.005 New scale = 1.0537500000000002 ============================== Iteration 4 Current scale = 1.0537500000000002 Pressure = -4994.580870 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12753.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12764.943366129886 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = 19726.193987 New scale = 1.0637500000000002 ============================== Iteration 2 Current scale = 1.0637500000000002 Pressure = -2925.211994 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 3600 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17729.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17736.030161304552 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0637500000000002 ============================== Iteration 1 Current scale = 1.0637500000000002 Pressure = -20292.314607 Step reduced to 0.005 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = -8865.659010 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 3929.072840 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17755.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17742.109269134540 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0537500000000002 ============================== Iteration 1 Current scale = 1.0537500000000002 Pressure = -6520.006250 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 2 Current scale = 1.0487500000000003 Pressure = 8041.928780 Step reduced to 0.0025 New scale = 1.0512500000000002 ============================== Iteration 3 Current scale = 1.0512500000000002 Pressure = -2598.103477 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0512500000000002 ============================== Iteration 1 Current scale = 1.0512500000000002 Pressure = -6314.041244 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = 12056.771135 Step reduced to 0.0025 New scale = 1.0487500000000003 ============================== Iteration 3 Current scale = 1.0487500000000003 Pressure = 14482.245810 New scale = 1.0512500000000002 ============================== Iteration 4 Current scale = 1.0512500000000002 Pressure = 9729.095170 New scale = 1.0537500000000002 ============================== Iteration 5 Current scale = 1.0537500000000002 Pressure = -7400.991690 Step reduced to 0.00125 New scale = 1.0525000000000002 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -1278.330365 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out Collected 11 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 2 | 2 | 4 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3587.18 K Uncertainty = 17625.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3587.1751319999994 17656.563123675052 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 2 4 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -18446.638200 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -3996.782200 Converged! Now running full trajectory... Completed! ============================== 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: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 4995.666410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 12680.204557 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -19305.841910 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = -14117.415166 New scale = 1.0537500000000006 ============================== Iteration 4 Current scale = 1.0537500000000006 Pressure = 4269.961890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0537500000000006 ============================== Iteration 1 Current scale = 1.0537500000000006 Pressure = -1158.341493 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 1 Adaptive temp step = 100 3200 Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/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 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 1 | 0 | 1 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3532.73 K Uncertainty = 260.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3532.5868749562442 259.92316797093679 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 2 2 4 4000 0 4 4 4400 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 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -7937.327762 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 8187.999420 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -3757.081493 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -2119.805770 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 7735.218116 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -24968.264290 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -14059.442800 New scale = 1.0450000000000006 ============================== Iteration 4 Current scale = 1.0450000000000006 Pressure = 8060.245820 Step reduced to 0.0025 New scale = 1.0475000000000005 ============================== Iteration 5 Current scale = 1.0475000000000005 Pressure = -1760.706446 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.79 K Uncertainty = 113.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3599.5162997299485 113.05194636748377 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 2 2 4 4000 0 4 4 4400 0 1 1 current fit 1 3599.5162997299485 113.05194636748377 possibilities: current fit 0 3599.5162997299485 113.05194636748377 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 -10.414784 0.130884 1016.414721 12.870645 53.074246 -0.00000064 down 2.570e-10 1500/1 -10.318587 0.193981 1506.409295 13.143583 -9527.180930 -0.00000273 down 2.150e-08 2000/1 -10.162210 0.264659 2055.274580 13.428514 6287.053402 -0.00002044 down 5.080e-08 2800/1 -10.039683 0.367222 2851.753000 13.859090 -12681.296308 -0.00004081 down 1.960e-07 3200/1 -9.930696 0.421563 3273.752160 14.231471 -27793.764250 -0.00004401 down 1.540e-07 3200/2 -9.781404 0.422579 3281.644620 14.564854 -15967.306180 -0.00003007 down 2.410e-06 3200/3 -9.964539 0.417338 3240.944875 14.014413 -7796.591870 -0.00003182 down 3.030e-08 3200/4 -9.931508 0.416896 3237.512450 14.226499 -25004.988600 -0.00004593 down 2.850e-07 3600/1 -9.631260 0.470640 3654.873800 14.903024 -10840.869355 -0.00001981 down 7.660e-08 3600/2 -9.567510 0.466609 3623.566320 15.075365 -13783.692800 -0.00001352 down 1.190e-05 3600/3 -9.635883 0.465420 3614.339845 14.777098 -2296.677115 -0.00001317 down 7.440e-06 3600/4 -9.701730 0.470234 3651.717240 14.890538 -25210.452800 -0.00003376 down 1.060e-06 4000/1 -9.292663 0.505110 3922.559490 15.594215 7723.104797 0.00002115 up 2.730e-05 4000/2 -9.366872 0.510662 3965.678170 15.432154 2289.883582 0.00001373 up 3.120e-05 4000/3 -9.290103 0.507143 3938.349930 15.553427 7394.111851 0.00002750 up 2.980e-05 4000/4 -9.317633 0.511717 3973.863710 15.518375 9770.636085 0.00001887 up 4.200e-05 4400/1 -9.047448 0.561194 4358.089870 16.204834 15486.686835 0.00002983 up 1.040e-04 500/1 -10.481915 0.065369 507.641724 12.715573 -129.783063 -0.00000022 down 3.220e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 2 | 2 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3599.39 K Uncertainty = 113.90 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/b6fa62bc-9661-4599-8486-bf818361eb97/HfC/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 72 Total wall time = 56:29:36 Total seconds = 203376 Total GPU hours = 56.49 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3599.388430613635 STD_LMP = 113.89954619337725 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.85735707 PBE_energy_eV_per_atom = -11.25311906 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.40157399 PBE_energy_eV_per_atom = -10.80039933 DH_LMP_raw_PBE = 0.45578308 eV/atom DH_LMP_PBE = 0.26699413 eV/atom DH_PBE = 0.26393077 eV/atom Cp_solid_PBE = 2.35986195e-04 eV/atom/K Cp_liquid_PBE = 8.18463542e-04 eV/atom/K Cp_avg_PBE = 3.53979292e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.45271973 eV/atom MT_PBE = 3558.09090090 K