======================================================================================================= 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: 5.6758074700000005 8.0268046500000008 6.5538585600000001 2.8379037500000006 -8.0268046500000008 8.1923232000000006 10.405647050000001 -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 1.3347453384302554E-002 7.2076248275233790E-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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] 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 = -8033.787120 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22427.111100 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 6890.384880 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8033.792950 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -610.401634 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 = 21612.855100 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -44722.379900 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -11797.158040 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 21612.205500 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 4995.237958 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 = 27355.759100 New scale = 1.01125 ============================== Iteration 2 Current scale = 1.01125 Pressure = -38895.324600 Step reduced to 0.005 New scale = 1.00625 ============================== Iteration 3 Current scale = 1.00625 Pressure = -6136.190490 New scale = 1.0012500000000002 ============================== Iteration 4 Current scale = 1.0012500000000002 Pressure = 27345.616000 Step reduced to 0.0025 New scale = 1.0037500000000001 ============================== Iteration 5 Current scale = 1.0037500000000001 Pressure = 10127.845790 New scale = 1.00625 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 31792.288700 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -34107.419200 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -6240.170017 New scale = 1.0062500000000003 ============================== Iteration 4 Current scale = 1.0062500000000003 Pressure = 36382.907900 Step reduced to 0.0025 New scale = 1.0087500000000003 ============================== Iteration 5 Current scale = 1.0087500000000003 Pressure = 11467.913107 New scale = 1.0112500000000002 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/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 = 6619.07 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6615.5888653554393 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: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 92728.560600 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = 20378.445210 New scale = 1.0312500000000002 ============================== Iteration 3 Current scale = 1.0312500000000002 Pressure = -22369.803560 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 4 Current scale = 1.0262500000000003 Pressure = 8589.956693 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 5 Current scale = 1.0287500000000003 Pressure = -28200.327300 Step reduced to 0.00125 New scale = 1.0275000000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/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 = 9749.25 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9705.4811531541618 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 74108.937300 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 47022.928190 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -4713.652409 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/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 = 14278.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14263.572519060574 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 36924.531660 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -13908.370412 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 27950.316830 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 12303.043920 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = -11812.064040 Step reduced to 0.00125 New scale = 1.0362500000000003 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13762.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13729.185316253112 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: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = -8603.177570 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 2 Current scale = 1.0312500000000004 Pressure = 7034.017881 Step reduced to 0.0025 New scale = 1.0337500000000004 ============================== Iteration 3 Current scale = 1.0337500000000004 Pressure = 33745.883580 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = 2787.463070 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0362500000000003 ============================== Iteration 1 Current scale = 1.0362500000000003 Pressure = 10746.424010 New scale = 1.0462500000000003 ============================== Iteration 2 Current scale = 1.0462500000000003 Pressure = -17784.118370 Step reduced to 0.005 New scale = 1.0412500000000005 ============================== Iteration 3 Current scale = 1.0412500000000005 Pressure = -9463.111820 New scale = 1.0362500000000006 ============================== Iteration 4 Current scale = 1.0362500000000006 Pressure = 21517.775760 Step reduced to 0.0025 New scale = 1.0387500000000005 ============================== Iteration 5 Current scale = 1.0387500000000005 Pressure = -15673.627170 Step reduced to 0.00125 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 11031.256790 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -12404.811846 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 3 Current scale = 1.0425000000000006 Pressure = -14270.078220 New scale = 1.0375000000000008 ============================== Iteration 4 Current scale = 1.0375000000000008 Pressure = 2741.111476 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: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 12215.041510 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -35869.527300 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 3 Current scale = 1.0525000000000004 Pressure = -8236.261850 New scale = 1.0475000000000005 ============================== Iteration 4 Current scale = 1.0475000000000005 Pressure = -19287.248380 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = 20512.383300 Step reduced to 0.0025 New scale = 1.0450000000000006 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 11862.743650 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -31323.168870 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = -18979.498280 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = -1888.547090 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 497.019579 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3595.09 K Uncertainty = 11555.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11537.787780630448 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 === 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: 1.0450000000000008 ============================== Iteration 1 Current scale = 1.0450000000000008 Pressure = 19952.804200 New scale = 1.0550000000000008 ============================== Iteration 2 Current scale = 1.0550000000000008 Pressure = -11338.483580 Step reduced to 0.005 New scale = 1.050000000000001 ============================== Iteration 3 Current scale = 1.050000000000001 Pressure = 10426.015310 Step reduced to 0.0025 New scale = 1.0525000000000009 ============================== Iteration 4 Current scale = 1.0525000000000009 Pressure = 792.307320 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 11 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 | 2 | 2 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3598.50 K Uncertainty = 11929.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11933.801631476999 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 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: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -268.523480 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = 26148.245800 New scale = 1.0625000000000009 ============================== Iteration 2 Current scale = 1.0625000000000009 Pressure = -2518.554801 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0625000000000009 ============================== Iteration 1 Current scale = 1.0625000000000009 Pressure = -27287.176260 Step reduced to 0.005 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = 7493.771460 Step reduced to 0.0025 New scale = 1.060000000000001 ============================== Iteration 3 Current scale = 1.060000000000001 Pressure = 3275.624640 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.18 K Uncertainty = 137.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3606.9893715340077 135.49914954310395 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 current fit 1 3606.9893715340077 135.49914954310395 possibilities: current fit 0 3606.9893715340077 135.49914954310395 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 -10.345608 0.126782 984.554985 12.838335 1023.389412 0.00000051 up 3.740e-09 P1 (1) 1500/1 -10.286325 0.192845 1497.589805 12.985604 -1654.384344 0.00000026 up 1.930e-08 P-1 (2) 2000/1 -10.207885 0.256146 1989.165565 13.166899 -452.182010 0.00000014 up 2.810e-08 P1 (1) 2800/1 -10.023598 0.362972 2818.753780 13.694521 857.308914 -0.00000683 down 2.240e-08 P1 (1) 3200/1 -9.912741 0.412396 3202.565095 14.035385 -5144.973125 -0.00001319 down 1.130e-07 P1 (1) 3200/2 -9.894527 0.409829 3182.631935 14.042347 74.398573 -0.00000899 down 4.060e-07 P1 (1) 3200/3 -9.839405 0.411757 3197.602580 14.244511 2066.349349 -0.00000108 down 7.810e-08 P1 (1) 3200/4 -9.838334 0.413528 3211.357930 14.269948 -4536.127450 -0.00000381 down 2.100e-07 P1 (1) 3600/1 -9.521183 0.460185 3573.680575 15.274928 205.252792 0.00001363 up 7.350e-06 P1 (1) 3600/2 -9.627969 0.463087 3596.215780 14.913603 3942.934239 0.00000589 up 1.190e-06 P1 (1) 3600/3 -9.688088 0.461997 3587.755640 14.701950 3257.912389 0.00000270 up 1.620e-06 P1 (1) 3600/4 -9.543885 0.458796 3562.895765 15.226596 3129.960945 0.00001531 up 9.710e-06 P1 (1) 4000/1 -9.301351 0.518307 4025.043385 15.864356 10094.407716 0.00002473 up 8.020e-05 P1 (1) 4000/2 -9.304662 0.511093 3969.020830 16.061019 872.666250 0.00001567 up 7.220e-05 P1 (1) 4000/3 -9.283875 0.508484 3948.757700 16.081909 -12.702874 0.00001309 up 4.580e-05 P1 (1) 4000/4 -9.290316 0.513631 3988.729540 16.061213 3461.741790 0.00001389 up 5.940e-05 P1 (1) 500/1 -10.405314 0.064325 499.529929 12.714452 -68.116635 -0.00000008 down 4.810e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 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 2800 | 1 | 0 | 1 3200 | 4 | 0 | 4 3600 | 2 | 2 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3608.16 K Uncertainty = 135.90 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/69bd2bb9-68e6-4b2d-95f4-3ae6dc27a750/HfC/Dir_lammps/cost_table.out Collected 83 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 83 Total wall time = 11:54:30 Total seconds = 42870 Total GPU hours = 11.91 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3608.164241468172 STD_LMP = 135.8966695297713 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.80517658 PBE_energy_eV_per_atom = -11.07731933 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.34975884 PBE_energy_eV_per_atom = -10.58543185 DH_LMP_raw_PBE = 0.45541774 eV/atom DH_LMP_PBE = 0.27336984 eV/atom DH_PBE = 0.30983958 eV/atom Cp_solid_PBE = 2.27559875e-04 eV/atom/K Cp_liquid_PBE = 5.89488163e-04 eV/atom/K Cp_avg_PBE = 3.41339812e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.49188748 eV/atom MT_PBE = 4089.52241710 K