======================================================================================================= 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/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/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 = -5676.360110 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 22316.333900 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 7807.403700 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -5676.403970 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = 995.898199 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 = 24260.429200 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -33695.459300 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -5748.575771 New scale = 0.9987499999999999 ============================== Iteration 4 Current scale = 0.9987499999999999 Pressure = 24260.338300 Step reduced to 0.0025 New scale = 1.00125 ============================== Iteration 5 Current scale = 1.00125 Pressure = 9731.210289 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 = 16963.857980 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -40667.814400 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -12190.236940 New scale = 1.0037500000000001 ============================== Iteration 4 Current scale = 1.0037500000000001 Pressure = 16963.108840 Step reduced to 0.0025 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = 2271.966437 Converged! 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 = 29535.169800 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -32283.037300 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = -3092.892599 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/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 = 6612.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.9536250669389 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 = 27539.538490 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -24457.087070 Step reduced to 0.005 New scale = 1.0162500000000003 ============================== Iteration 3 Current scale = 1.0162500000000003 Pressure = 571.912545 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/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 = 9752.26 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9728.3367907861812 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: 1.0162500000000003 ============================== Iteration 1 Current scale = 1.0162500000000003 Pressure = 75880.659000 New scale = 1.0262500000000003 ============================== Iteration 2 Current scale = 1.0262500000000003 Pressure = 26580.052560 New scale = 1.0362500000000003 ============================== Iteration 3 Current scale = 1.0362500000000003 Pressure = -23492.990089 Step reduced to 0.005 New scale = 1.0312500000000004 ============================== Iteration 4 Current scale = 1.0312500000000004 Pressure = -3202.067411 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/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 = 12754.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12805.304534427476 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: 1.0312500000000004 ============================== Iteration 1 Current scale = 1.0312500000000004 Pressure = 66934.002100 New scale = 1.0412500000000005 ============================== Iteration 2 Current scale = 1.0412500000000005 Pressure = 22934.662180 New scale = 1.0512500000000005 ============================== Iteration 3 Current scale = 1.0512500000000005 Pressure = 7367.605752 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = -26921.537420 Step reduced to 0.005 New scale = 1.0562500000000006 ============================== Iteration 5 Current scale = 1.0562500000000006 Pressure = -14950.416780 New scale = 1.0512500000000007 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 7 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 4400 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4570.87 K Uncertainty = 15703.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4570.8739907999998 15730.939308422479 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 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 5200.0 K 5200, 5200, 1 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1000 ... Using closest available scale or default: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 67470.148300 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = 22840.642170 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = 24341.611000 New scale = 1.0812500000000007 ============================== Iteration 4 Current scale = 1.0812500000000007 Pressure = -19262.954288 Step reduced to 0.005 New scale = 1.0762500000000008 ============================== Iteration 5 Current scale = 1.0762500000000008 Pressure = -26975.427290 New scale = 1.071250000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4558.44 K Uncertainty = 20793.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4558.4358247529999 20821.931238321846 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 1 0 1 5200 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4800.0000000000000 K 4800, 4800, 1 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1000 ... Using closest available scale or default: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 29304.149500 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = 5710.672849 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = -13389.152180 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 4 Current scale = 1.0662500000000008 Pressure = -17253.135110 New scale = 1.061250000000001 ============================== Iteration 5 Current scale = 1.061250000000001 Pressure = -11855.940420 New scale = 1.056250000000001 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 1 | 0 | 1 4800 | 1 | 0 | 1 5200 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 5007.34 K Uncertainty = 19533.49 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 5007.3375123999995 19568.371142307318 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 1 0 1 4800 1 0 1 5200 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K 4800, 4800, 4 Adaptive temp step = 100 4800 Start running job (temp, id) 4800 1100 ... Using scale from current temperature folder: 1.056250000000001 ============================== Iteration 1 Current scale = 1.056250000000001 Pressure = 19070.159400 New scale = 1.066250000000001 ============================== Iteration 2 Current scale = 1.066250000000001 Pressure = -22393.908420 Step reduced to 0.005 New scale = 1.0612500000000011 ============================== Iteration 3 Current scale = 1.0612500000000011 Pressure = 1684.644820 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1200 ... Using scale from current temperature folder: 1.0612500000000011 ============================== Iteration 1 Current scale = 1.0612500000000011 Pressure = 8564.920700 New scale = 1.0712500000000011 ============================== Iteration 2 Current scale = 1.0712500000000011 Pressure = -10339.895510 Step reduced to 0.005 New scale = 1.0662500000000013 ============================== Iteration 3 Current scale = 1.0662500000000013 Pressure = 714.504352 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4800 1300 ... Using scale from current temperature folder: 1.0662500000000013 ============================== Iteration 1 Current scale = 1.0662500000000013 Pressure = 7782.490249 New scale = 1.0762500000000013 ============================== Iteration 2 Current scale = 1.0762500000000013 Pressure = -16389.164772 Step reduced to 0.005 New scale = 1.0712500000000014 ============================== Iteration 3 Current scale = 1.0712500000000014 Pressure = -3742.784351 Converged! Now running full trajectory... Completed! ============================== 5200, 5200, 4 Adaptive temp step = 100 5200 Start running job (temp, id) 5200 1100 ... Using scale from current temperature folder: 1.071250000000001 ============================== Iteration 1 Current scale = 1.071250000000001 Pressure = 1876.492374 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1200 ... Using scale from current temperature folder: 1.071250000000001 ============================== Iteration 1 Current scale = 1.071250000000001 Pressure = 9145.051980 New scale = 1.081250000000001 ============================== Iteration 2 Current scale = 1.081250000000001 Pressure = -19572.784230 Step reduced to 0.005 New scale = 1.076250000000001 ============================== Iteration 3 Current scale = 1.076250000000001 Pressure = 1479.864310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5200 1300 ... Using scale from current temperature folder: 1.076250000000001 ============================== Iteration 1 Current scale = 1.076250000000001 Pressure = -10868.139480 Step reduced to 0.005 New scale = 1.0712500000000011 ============================== Iteration 2 Current scale = 1.0712500000000011 Pressure = 8726.633090 Step reduced to 0.0025 New scale = 1.073750000000001 ============================== Iteration 3 Current scale = 1.073750000000001 Pressure = -1023.983070 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 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 | 1 | 0 | 1 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4809.29 K Uncertainty = 726.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4809.2943949334640 730.09276850432434 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 1 0 1 4800 3 1 4 5200 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K next job: 4 MD duplicate(s) at 5200.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4800.0000000000000 K 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = -6138.657020 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 2 Current scale = 1.0462500000000008 Pressure = 1700.148860 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 23888.597500 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = -12397.219510 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = -588.083282 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.051250000000001 ============================== Iteration 1 Current scale = 1.051250000000001 Pressure = -2842.375730 Converged! Now running full trajectory... Completed! ============================== 4800, 4800, 4 Adaptive temp step = 100 4800 4800, 4800, 4 Adaptive temp step = 100 4800 5200, 5200, 4 Adaptive temp step = 100 5200 4400, 4400, 4 Adaptive temp step = 100 4400 4800, 4800, 4 Adaptive temp step = 100 4800 Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 5 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 | 4 | 0 | 4 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4894.36 K Uncertainty = 149.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4894.7488511203665 149.16213989392364 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 4 0 4 4800 3 1 4 5200 0 4 4 current fit 1 4894.7488511203665 149.16213989392364 possibilities: current fit 0 4894.7488511203665 149.16213989392364 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 -9.862196 0.132400 1028.186043 12.757150 -2011.734336 -0.00000040 down 1.430e-08 P1 (1) 1500/1 -9.793214 0.193373 1501.684155 12.870659 3304.243334 0.00000015 up 2.440e-09 2000/1 -9.723021 0.257505 1999.717355 13.032760 1471.885497 -0.00000090 down 3.670e-08 P1 (1) 2800/1 -9.605702 0.363672 2824.189185 13.331435 -2995.295875 0.00000068 up 3.660e-08 P1 (1) 3600/1 -9.372058 0.466767 3624.799115 13.876100 -4501.347094 -0.00000157 down 5.490e-08 P1 (1) 4400/1 -9.241753 0.566862 4402.108975 14.261536 -12249.808461 -0.00002875 down 1.590e-07 P1 (1) 4400/2 -9.193516 0.563257 4374.115255 14.241385 2284.725259 -0.00000540 down 1.660e-07 P1 (1) 4400/3 -9.215976 0.576427 4476.385925 14.305375 -8655.164440 -0.00002447 down 1.350e-08 P1 (1) 4400/4 -9.206469 0.559731 4346.734705 14.318805 -11089.345107 -0.00002269 down 4.980e-08 P1 (1) 4800/1 -8.964408 0.623023 4838.241035 14.851797 -4882.051975 -0.00000138 down 2.890e-07 P1 (1) 4800/2 -8.933791 0.620953 4822.168575 15.081834 -17318.413680 -0.00001167 down 5.300e-08 P1 (1) 4800/3 -8.335560 0.610067 4737.627355 16.050510 25909.373415 0.00004801 up 8.910e-05 P1 (1) 4800/4 -8.766076 0.613837 4766.906595 15.306450 -2114.637825 -0.00001463 down 6.810e-09 P1 (1) 500/1 -9.925029 0.064096 497.750263 12.590240 -484.503071 0.00000013 up 5.250e-09 P1 (1) 5200/1 -8.222093 0.665472 5167.891840 16.774018 11545.970635 0.00000977 up 1.220e-04 P1 (1) 5200/2 -8.186808 0.669178 5196.670070 16.819399 5219.918225 0.00001672 up 1.160e-04 P1 (1) 5200/3 -8.197492 0.658529 5113.973660 16.767703 14948.820795 0.00001083 up 1.410e-04 P1 (1) 5200/4 -8.193911 0.663763 5154.618710 16.755120 15895.002860 0.00001386 up 1.340e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 5 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 | 4 | 0 | 4 4800 | 3 | 1 | 4 5200 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4894.91 K Uncertainty = 148.92 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9229bcbc-96fc-4fd5-95e0-e99e4ab92778/HfC/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 80 Total wall time = 18:10:36 Total seconds = 65436 Total GPU hours = 18.18 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4894.910509320481 STD_LMP = 148.9198618333805 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.09339215 PBE_energy_eV_per_atom = -11.14832790 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.19201932 PBE_energy_eV_per_atom = -10.42321741 DH_LMP_raw_PBE = 0.90137284 eV/atom DH_LMP_PBE = 0.77471664 eV/atom DH_PBE = 0.59845430 eV/atom Cp_solid_PBE = 2.16175512e-04 eV/atom/K Cp_liquid_PBE = 2.45591856e-04 eV/atom/K Cp_avg_PBE = 2.30883684e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.72511049 eV/atom MT_PBE = 3781.22796558 K