======================================================================================================= 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: 5.5257063700000000 7.8145278899999990 6.3805384800000002 2.7628531999999999 -7.8145278899999990 7.9756700699999987 10.130461700000000 -2.6048426299999998 -4.7854008299999986 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.503 11.503 11.503 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8388062912847659E-002 1.3710014284069275E-002 7.4034145886335140E-002 6.2044495085232479E-002 -6.0105618474934223E-002 -1.7450010336098668E-002 4.7492919275678447E-002 6.1740795058381981E-002 -4.2743627348110595E-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/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] 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 = -6356.985793 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 25986.021200 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 9601.838090 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -6356.987073 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 1551.684564 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 = 28906.410900 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -36262.909400 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5193.188550 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 28906.418500 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 11553.382090 New scale = 1.00375 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 28621.141700 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -33518.423000 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -5292.302220 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 28691.702400 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 11817.115290 New scale = 1.00875 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 48538.565400 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -18338.830847 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = 14045.212801 Step reduced to 0.0025 New scale = 1.01625 ============================== Iteration 4 Current scale = 1.01625 Pressure = 7722.852295 New scale = 1.01875 ============================== Iteration 5 Current scale = 1.01875 Pressure = -21968.018950 Step reduced to 0.00125 New scale = 1.0175 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 6619.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6613.7389805157400 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: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 139530.685000 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 82704.709900 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = 51971.001920 New scale = 1.0475 ============================== Iteration 4 Current scale = 1.0475 Pressure = 10170.969238 New scale = 1.0575 ============================== Iteration 5 Current scale = 1.0575 Pressure = -6432.122170 Step reduced to 0.005 New scale = 1.0525000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 9771.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9732.4967061384086 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 52491.054500 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 22932.170970 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = -3028.040560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 14293.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14288.738385442473 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: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = 31263.866300 New scale = 1.0625000000000002 ============================== Iteration 2 Current scale = 1.0625000000000002 Pressure = 5069.448757 New scale = 1.0725000000000002 ============================== Iteration 3 Current scale = 1.0725000000000002 Pressure = -17438.018340 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = -7705.379380 New scale = 1.0625000000000004 ============================== Iteration 5 Current scale = 1.0625000000000004 Pressure = -3315.000440 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 13812.95 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13798.455596879712 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: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -1357.138890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = 11975.146515 New scale = 1.0725000000000005 ============================== Iteration 2 Current scale = 1.0725000000000005 Pressure = -20439.991280 Step reduced to 0.005 New scale = 1.0675000000000006 ============================== Iteration 3 Current scale = 1.0675000000000006 Pressure = -12051.189460 New scale = 1.0625000000000007 ============================== Iteration 4 Current scale = 1.0625000000000007 Pressure = -9559.038570 New scale = 1.0575000000000008 ============================== Iteration 5 Current scale = 1.0575000000000008 Pressure = 7788.822436 Step reduced to 0.0025 New scale = 1.0600000000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0600000000000007 ============================== Iteration 1 Current scale = 1.0600000000000007 Pressure = 13528.236700 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = -12858.528520 Step reduced to 0.005 New scale = 1.0650000000000008 ============================== Iteration 3 Current scale = 1.0650000000000008 Pressure = -19510.917880 New scale = 1.060000000000001 ============================== Iteration 4 Current scale = 1.060000000000001 Pressure = 7083.474746 Step reduced to 0.0025 New scale = 1.0625000000000009 ============================== Iteration 5 Current scale = 1.0625000000000009 Pressure = -5559.954496 Step reduced to 0.00125 New scale = 1.061250000000001 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: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = 2254.621630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -11078.481300 Step reduced to 0.005 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 18442.886430 Step reduced to 0.0025 New scale = 1.0700000000000003 ============================== Iteration 3 Current scale = 1.0700000000000003 Pressure = 9735.994440 New scale = 1.0725000000000002 ============================== Iteration 4 Current scale = 1.0725000000000002 Pressure = -7735.425500 Step reduced to 0.00125 New scale = 1.0712500000000003 ============================== Iteration 5 Current scale = 1.0712500000000003 Pressure = -4915.264520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 2874.928080 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 10256.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10258.806061057756 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: 1.0712500000000003 ============================== Iteration 1 Current scale = 1.0712500000000003 Pressure = 22215.263460 New scale = 1.0812500000000003 ============================== Iteration 2 Current scale = 1.0812500000000003 Pressure = -6040.647330 Step reduced to 0.005 New scale = 1.0762500000000004 ============================== Iteration 3 Current scale = 1.0762500000000004 Pressure = 2293.743670 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 10885.83 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10785.551987914887 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: 1.0762500000000004 ============================== Iteration 1 Current scale = 1.0762500000000004 Pressure = 12736.532490 New scale = 1.0862500000000004 ============================== Iteration 2 Current scale = 1.0862500000000004 Pressure = -7773.808991 Step reduced to 0.005 New scale = 1.0812500000000005 ============================== Iteration 3 Current scale = 1.0812500000000005 Pressure = -5241.945430 New scale = 1.0762500000000006 ============================== Iteration 4 Current scale = 1.0762500000000006 Pressure = 19607.853060 Step reduced to 0.0025 New scale = 1.0787500000000005 ============================== Iteration 5 Current scale = 1.0787500000000005 Pressure = 2258.240700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = -40.076010 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0787500000000005 ============================== Iteration 1 Current scale = 1.0787500000000005 Pressure = 3803.804400 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/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 3519.51 K Uncertainty = 110.55 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.7329464053719 110.29690292013268 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 3519.7329464053719 110.29690292013268 possibilities: current fit 0 3519.7329464053719 110.29690292013268 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 -10.771645 0.129520 1005.819162 11.961728 -1931.616481 -0.00000008 down 8.670e-09 P1 (1) 1500/1 -10.703406 0.193601 1503.453630 12.135970 -2925.286128 0.00000036 up 6.220e-09 2000/1 -10.610809 0.258398 2006.655610 12.345516 2758.256040 -0.00000012 down 1.730e-07 P1 (1) 2800/1 -10.414943 0.369908 2872.614660 12.945937 -10888.970595 -0.00003746 down 1.620e-06 P1 (1) 3200/1 -10.283708 0.421812 3275.685510 13.456642 10660.042656 -0.00002167 down 1.980e-06 P1 (1) 3200/2 -10.317126 0.415924 3229.962085 13.355056 -28129.568115 -0.00003426 down 2.820e-07 P1 (1) 3200/3 -10.253234 0.418415 3249.305925 13.706453 -45164.855800 -0.00002466 down 1.330e-06 P1 (1) 3200/4 -10.349367 0.421784 3275.471545 13.285000 -30154.277495 -0.00004096 down 2.470e-07 P1 (1) 3600/1 -9.854555 0.456729 3546.843015 15.208545 37458.394700 0.00002301 up 2.340e-05 P1 (1) 3600/2 -9.964970 0.457490 3552.752710 14.891615 1511.600946 0.00000362 up 1.100e-05 P1 (1) 3600/3 -9.961647 0.460988 3579.920170 14.867640 1993.679281 0.00000800 up 9.770e-06 P1 (1) 3600/4 -10.043036 0.467089 3627.300080 14.605283 -30614.934875 -0.00000999 down 1.430e-06 P1 (1) 4000/1 -9.720878 0.503182 3907.585700 16.249248 24470.763000 0.00001756 up 5.990e-05 P1 (1) 4000/2 -9.713456 0.509032 3953.016665 16.372329 13107.336995 0.00001666 up 6.350e-05 P1 (1) 4000/3 -9.716969 0.508872 3951.774220 16.225098 20929.399325 0.00001630 up 6.470e-05 P1 (1) 4000/4 -9.714898 0.513357 3986.600850 16.465643 17550.309476 0.00001737 up 5.430e-05 P1 (1) 500/1 -10.836834 0.064385 499.995015 11.789356 784.536413 -0.00000003 down 1.230e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 3519.77 K Uncertainty = 110.64 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 78 Total wall time = 31:53:38 Total seconds = 114818 Total GPU hours = 31.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3519.7667096876844 STD_LMP = 110.63691542783744 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.26724189 PBE_energy_eV_per_atom = -11.68047895 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.91248396 PBE_energy_eV_per_atom = -11.34200569 DH_LMP_raw_PBE = 0.35475793 eV/atom DH_LMP_PBE = 0.24248823 eV/atom DH_PBE = 0.22620355 eV/atom Cp_solid_PBE = 2.33895209e-04 eV/atom/K Cp_liquid_PBE = 5.53887232e-04 eV/atom/K Cp_avg_PBE = 3.50842813e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.33847325 eV/atom MT_PBE = 3283.39128760 K