======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 = -4399.660570 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 14723.088890 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -43696.370800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -16232.928100 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 14723.135960 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -526.965693 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 23773.426300 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -36095.233700 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -6645.769690 New scale = 1.0025000000000004 ============================== Iteration 4 Current scale = 1.0025000000000004 Pressure = 23763.995700 Step reduced to 0.0025 New scale = 1.0050000000000003 ============================== Iteration 5 Current scale = 1.0050000000000003 Pressure = 9010.986930 New scale = 1.0075000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 20419.601300 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -35333.489600 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = -9017.210190 New scale = 1.0075000000000005 ============================== Iteration 4 Current scale = 1.0075000000000005 Pressure = 21071.183600 Step reduced to 0.0025 New scale = 1.0100000000000005 ============================== Iteration 5 Current scale = 1.0100000000000005 Pressure = 5470.012526 New scale = 1.0125000000000004 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 = 6616.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6627.1191408034911 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: 1.0125000000000004 ============================== Iteration 1 Current scale = 1.0125000000000004 Pressure = 38675.096200 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = -17976.725330 Step reduced to 0.005 New scale = 1.0175000000000005 ============================== Iteration 3 Current scale = 1.0175000000000005 Pressure = 4560.354610 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 = 9727.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9763.2668321815854 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: 1.0175000000000005 ============================== Iteration 1 Current scale = 1.0175000000000005 Pressure = 80848.082700 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 20120.481820 New scale = 1.0375000000000005 ============================== Iteration 3 Current scale = 1.0375000000000005 Pressure = -20173.239200 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 4 Current scale = 1.0325000000000006 Pressure = 991.080139 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 = 12775.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12741.717982310483 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: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 73762.684500 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 32302.910830 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = 3989.335840 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 = 17749.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17719.116692653155 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: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = -39047.202500 Step reduced to 0.005 New scale = 1.0475000000000008 ============================== Iteration 2 Current scale = 1.0475000000000008 Pressure = -5167.984816 New scale = 1.0425000000000009 ============================== Iteration 3 Current scale = 1.0425000000000009 Pressure = 19752.120700 Step reduced to 0.0025 New scale = 1.0450000000000008 ============================== Iteration 4 Current scale = 1.0450000000000008 Pressure = 12310.194890 New scale = 1.0475000000000008 ============================== Iteration 5 Current scale = 1.0475000000000008 Pressure = -9238.385460 Step reduced to 0.00125 New scale = 1.0462500000000008 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16683.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16689.096611957873 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = 10580.693900 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = -42477.978600 Step reduced to 0.005 New scale = 1.051250000000001 ============================== Iteration 3 Current scale = 1.051250000000001 Pressure = -29644.108300 New scale = 1.046250000000001 ============================== Iteration 4 Current scale = 1.046250000000001 Pressure = -14561.694660 New scale = 1.0412500000000011 ============================== Iteration 5 Current scale = 1.0412500000000011 Pressure = 24401.019980 Step reduced to 0.0025 New scale = 1.043750000000001 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.043750000000001 ============================== Iteration 1 Current scale = 1.043750000000001 Pressure = 26811.718580 New scale = 1.053750000000001 ============================== Iteration 2 Current scale = 1.053750000000001 Pressure = -20459.738150 Step reduced to 0.005 New scale = 1.0487500000000012 ============================== Iteration 3 Current scale = 1.0487500000000012 Pressure = 1340.193645 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0487500000000012 ============================== Iteration 1 Current scale = 1.0487500000000012 Pressure = 4115.204800 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0525000000000007 ============================== Iteration 1 Current scale = 1.0525000000000007 Pressure = 24408.831800 New scale = 1.0625000000000007 ============================== Iteration 2 Current scale = 1.0625000000000007 Pressure = -14849.330996 Step reduced to 0.005 New scale = 1.0575000000000008 ============================== Iteration 3 Current scale = 1.0575000000000008 Pressure = 8214.947102 Step reduced to 0.0025 New scale = 1.0600000000000007 ============================== Iteration 4 Current scale = 1.0600000000000007 Pressure = 6420.665980 New scale = 1.0625000000000007 ============================== Iteration 5 Current scale = 1.0625000000000007 Pressure = -10860.998510 Step reduced to 0.00125 New scale = 1.0612500000000007 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0612500000000007 ============================== Iteration 1 Current scale = 1.0612500000000007 Pressure = -26271.338600 Step reduced to 0.005 New scale = 1.0562500000000008 ============================== Iteration 2 Current scale = 1.0562500000000008 Pressure = 4718.328195 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0562500000000008 ============================== Iteration 1 Current scale = 1.0562500000000008 Pressure = 22123.867200 New scale = 1.0662500000000008 ============================== Iteration 2 Current scale = 1.0662500000000008 Pressure = -16320.248958 Step reduced to 0.005 New scale = 1.061250000000001 ============================== Iteration 3 Current scale = 1.061250000000001 Pressure = 3834.567419 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 12 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 | 4 | 0 | 4 4400 | 2 | 2 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4412.42 K Uncertainty = 12011.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4412.4154566703546 12006.602899430840 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 4 0 4 4400 2 2 4 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 1 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 1 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1000 ... Using closest available scale or default: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = 37742.089640 New scale = 1.071250000000001 ============================== Iteration 2 Current scale = 1.071250000000001 Pressure = 18930.108460 New scale = 1.081250000000001 ============================== Iteration 3 Current scale = 1.081250000000001 Pressure = -1959.147590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 12 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 2 | 2 | 4 5000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4376.60 K Uncertainty = 15047.22 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4376.5993252079998 15053.115182746731 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 4 0 4 4400 2 2 4 5000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 5000.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Start running job (temp, id) 5000 1100 ... Using scale from current temperature folder: 1.081250000000001 ============================== Iteration 1 Current scale = 1.081250000000001 Pressure = -18940.370650 Step reduced to 0.005 New scale = 1.076250000000001 ============================== Iteration 2 Current scale = 1.076250000000001 Pressure = 3076.585686 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1200 ... Using scale from current temperature folder: 1.076250000000001 ============================== Iteration 1 Current scale = 1.076250000000001 Pressure = 1502.283000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 5000 1300 ... Using scale from current temperature folder: 1.076250000000001 ============================== Iteration 1 Current scale = 1.076250000000001 Pressure = 3628.644780 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 5000, 5000, 4 Adaptive temp step = 100 5000 Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 2 | 2 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4432.61 K Uncertainty = 165.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4432.5133818102522 165.55807568012477 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 4 0 4 4400 2 2 4 5000 0 4 4 current fit 1 4432.5133818102522 165.55807568012477 possibilities: current fit 0 4432.5133818102522 165.55807568012477 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 -10.401833 0.129522 1005.838866 12.849831 830.052285 -0.00000015 down 5.000e-09 P1 (1) 1500/1 -10.331787 0.192172 1492.361980 13.012259 -2228.500936 -0.00000002 down 2.230e-08 P1 (1) 2000/1 -10.262991 0.257527 1999.893595 13.155555 -290.172808 0.00000026 up 1.190e-08 P1 (1) 2800/1 -10.122468 0.363547 2823.214000 13.517806 -4219.699683 -0.00000079 down 4.800e-08 P1 (1) 3600/1 -9.943696 0.464851 3609.918705 13.888858 2992.912091 -0.00000252 down 2.960e-07 P1 (1) 4000/1 -9.833209 0.515755 4005.223580 14.122615 11227.146875 -0.00001107 down 3.510e-07 P1 (1) 4000/2 -9.843072 0.512903 3983.079990 14.227658 -9105.465278 -0.00001955 down 8.710e-08 P1 (1) 4000/3 -9.764656 0.525922 4084.178780 14.426169 -10120.573672 -0.00001811 down 2.190e-07 P1 (1) 4000/4 -9.841284 0.524290 4071.505555 14.302101 -16447.119690 -0.00002799 down 1.950e-07 P1 (1) 4400/1 -9.432130 0.560882 4355.668060 15.001275 20061.328155 0.00002818 up 1.760e-05 P1 (1) 4400/2 -9.375743 0.558227 4335.053800 15.144120 17269.297835 0.00002123 up 6.890e-06 P1 (1) 4400/3 -9.566672 0.573117 4450.682635 14.953987 -9338.496081 -0.00001039 down 6.770e-09 P1 (1) 4400/4 -9.424625 0.561257 4358.583795 15.048611 16857.477380 0.00001415 up 2.030e-07 P1 (1) 500/1 -10.465824 0.063709 494.748009 12.706120 1446.478635 -0.00000003 down 4.500e-09 P-1 (2) 5000/1 -8.835767 0.647186 5025.884380 17.102168 9319.339740 0.00000760 up 1.290e-04 P1 (1) 5000/2 -8.837182 0.641285 4980.059770 17.024987 9960.220762 0.00000665 up 1.320e-04 P1 (1) 5000/3 -8.843795 0.641375 4980.761300 17.042344 7412.787520 0.00000873 up 1.340e-04 P1 (1) 5000/4 -8.840381 0.644654 5006.223260 17.021831 11365.979687 0.00001027 up 1.130e-04 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 12 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 3600 | 1 | 0 | 1 4000 | 4 | 0 | 4 4400 | 2 | 2 | 4 5000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4432.98 K Uncertainty = 168.25 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/cost_table.out Collected 75 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 75 Total wall time = 3:20:20 Total seconds = 12020 Total GPU hours = 3.34 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4432.979005489419 STD_LMP = 168.25419895440777 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.73318529 PBE_energy_eV_per_atom = -11.18324616 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.00632254 PBE_energy_eV_per_atom = -10.53879704 DH_LMP_raw_PBE = 0.72686275 eV/atom DH_LMP_PBE = 0.50745727 eV/atom DH_PBE = 0.42504364 eV/atom Cp_solid_PBE = 2.19405486e-04 eV/atom/K Cp_liquid_PBE = 8.83969697e-04 eV/atom/K Cp_avg_PBE = 3.29108230e-04 eV/atom/K DeltaT_PBE = 666.67 K DH_raw_PBE = 0.64444912 eV/atom MT_PBE = 3713.04076843 K