======================================================================================================= 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: -9.2829169500000006 0.0000000000000000 6.6104225799999998 4.6414569599999993 -8.0392422299999993 6.6104225799999998 4.6414599900000013 8.0392422299999993 6.6104225799999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.396 11.396 11.396 89.730 89.730 89.730 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002 1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002 5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-002 In SUPER-cell, number of atoms: 54 108 total: 162 POSCAR_STRCT atoms = 162 Accepted radius = 11 with 162 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps ['Ta', 'B'] elements: ['Ta', 'B'] counts: [54, 108] 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 = -3991.216643 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 = 26053.203100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -48066.770500 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -11821.024230 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 26053.190700 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 6864.811180 New scale = 1.0050000000000001 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 21761.742200 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -51299.315500 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -15058.187870 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 21760.250800 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 3226.115942 Converged! 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 = 46017.096900 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -32908.650900 Step reduced to 0.005 New scale = 1.0125000000000004 ============================== Iteration 3 Current scale = 1.0125000000000004 Pressure = 2901.099000 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 6612.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6612.2621240320377 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 = 81979.481900 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 27604.852900 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = -39463.306700 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 4 Current scale = 1.0275000000000005 Pressure = -11156.438050 New scale = 1.0225000000000006 ============================== Iteration 5 Current scale = 1.0225000000000006 Pressure = 14500.097200 Step reduced to 0.0025 New scale = 1.0250000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 9736.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9746.2390061401657 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: 1.0250000000000006 ============================== Iteration 1 Current scale = 1.0250000000000006 Pressure = 93386.537200 New scale = 1.0350000000000006 ============================== Iteration 2 Current scale = 1.0350000000000006 Pressure = 48685.301200 New scale = 1.0450000000000006 ============================== Iteration 3 Current scale = 1.0450000000000006 Pressure = -6068.779751 Step reduced to 0.005 New scale = 1.0400000000000007 ============================== Iteration 4 Current scale = 1.0400000000000007 Pressure = 19311.246020 Step reduced to 0.0025 New scale = 1.0425000000000006 ============================== Iteration 5 Current scale = 1.0425000000000006 Pressure = -25142.085190 Step reduced to 0.00125 New scale = 1.0412500000000007 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 14290.13 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14306.942177237379 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: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = -40173.819400 Step reduced to 0.005 New scale = 1.0362500000000008 ============================== Iteration 2 Current scale = 1.0362500000000008 Pressure = -20555.382910 New scale = 1.0312500000000009 ============================== Iteration 3 Current scale = 1.0312500000000009 Pressure = 16138.958700 Step reduced to 0.0025 New scale = 1.0337500000000008 ============================== Iteration 4 Current scale = 1.0337500000000008 Pressure = -4059.645860 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 13767.74 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13769.984161294229 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: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = -4831.191720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0337500000000008 ============================== Iteration 1 Current scale = 1.0337500000000008 Pressure = -8546.804756 Step reduced to 0.005 New scale = 1.028750000000001 ============================== Iteration 2 Current scale = 1.028750000000001 Pressure = 2880.953296 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.028750000000001 ============================== Iteration 1 Current scale = 1.028750000000001 Pressure = 22558.903140 New scale = 1.038750000000001 ============================== Iteration 2 Current scale = 1.038750000000001 Pressure = -21818.750450 Step reduced to 0.005 New scale = 1.033750000000001 ============================== Iteration 3 Current scale = 1.033750000000001 Pressure = 6258.477280 Step reduced to 0.0025 New scale = 1.036250000000001 ============================== Iteration 4 Current scale = 1.036250000000001 Pressure = 10484.287890 New scale = 1.038750000000001 ============================== Iteration 5 Current scale = 1.038750000000001 Pressure = -23216.644480 Step reduced to 0.00125 New scale = 1.037500000000001 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: 1.0412500000000007 ============================== Iteration 1 Current scale = 1.0412500000000007 Pressure = 30366.868990 New scale = 1.0512500000000007 ============================== Iteration 2 Current scale = 1.0512500000000007 Pressure = -25263.978131 Step reduced to 0.005 New scale = 1.0462500000000008 ============================== Iteration 3 Current scale = 1.0462500000000008 Pressure = -20612.448790 New scale = 1.041250000000001 ============================== Iteration 4 Current scale = 1.041250000000001 Pressure = 12428.880770 Step reduced to 0.0025 New scale = 1.0437500000000008 ============================== Iteration 5 Current scale = 1.0437500000000008 Pressure = 24429.805190 New scale = 1.0462500000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0462500000000008 ============================== Iteration 1 Current scale = 1.0462500000000008 Pressure = -17203.702480 Step reduced to 0.005 New scale = 1.041250000000001 ============================== Iteration 2 Current scale = 1.041250000000001 Pressure = 3062.410319 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 955.732120 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 11531.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3595.0855444000008 11531.263672869549 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: 1.041250000000001 ============================== Iteration 1 Current scale = 1.041250000000001 Pressure = 56006.820800 New scale = 1.051250000000001 ============================== Iteration 2 Current scale = 1.051250000000001 Pressure = 18756.144600 New scale = 1.061250000000001 ============================== Iteration 3 Current scale = 1.061250000000001 Pressure = -13571.188040 Step reduced to 0.005 New scale = 1.056250000000001 ============================== Iteration 4 Current scale = 1.056250000000001 Pressure = 12613.020700 Step reduced to 0.0025 New scale = 1.058750000000001 ============================== Iteration 5 Current scale = 1.058750000000001 Pressure = -10633.946458 Step reduced to 0.00125 New scale = 1.057500000000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 11939.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3598.5026283531797 11939.345586531716 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: 1.057500000000001 ============================== Iteration 1 Current scale = 1.057500000000001 Pressure = -18667.573130 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 2 Current scale = 1.052500000000001 Pressure = -27067.059540 New scale = 1.0475000000000012 ============================== Iteration 3 Current scale = 1.0475000000000012 Pressure = 36569.479100 Step reduced to 0.0025 New scale = 1.0500000000000012 ============================== Iteration 4 Current scale = 1.0500000000000012 Pressure = -890.286680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0500000000000012 ============================== Iteration 1 Current scale = 1.0500000000000012 Pressure = 12278.412780 New scale = 1.0600000000000012 ============================== Iteration 2 Current scale = 1.0600000000000012 Pressure = -3702.512781 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0600000000000012 ============================== Iteration 1 Current scale = 1.0600000000000012 Pressure = -6582.444860 Step reduced to 0.005 New scale = 1.0550000000000013 ============================== Iteration 2 Current scale = 1.0550000000000013 Pressure = 14898.474630 Step reduced to 0.0025 New scale = 1.0575000000000012 ============================== Iteration 3 Current scale = 1.0575000000000012 Pressure = -6270.792350 Step reduced to 0.00125 New scale = 1.0562500000000012 ============================== Iteration 4 Current scale = 1.0562500000000012 Pressure = 1955.061560 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 3608.11 K Uncertainty = 135.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3608.2460367622780 136.48428555786853 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 3608.2460367622780 136.48428555786853 possibilities: current fit 0 3608.2460367622780 136.48428555786853 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 -8.924824 0.130037 1009.121602 9.558287 -4177.173742 0.00000013 up 2.200e-09 1500/1 -8.855117 0.192224 1491.716985 9.681619 1959.314382 -0.00000052 down 3.500e-09 2000/1 -8.783610 0.257948 2001.753250 9.839699 -695.954230 -0.00000080 down 3.420e-09 2800/1 -8.655643 0.359159 2787.174410 10.098405 -3054.449590 -0.00000387 down 3.450e-08 3200/1 -8.519964 0.410690 3187.070390 10.385615 -5544.180994 -0.00000500 down 1.880e-07 3200/2 -8.516899 0.413532 3209.126100 10.383459 -4854.784857 -0.00000560 down 3.980e-07 3200/3 -8.561383 0.418384 3246.783590 10.348764 -15563.567180 -0.00000796 down 3.180e-08 3200/4 -8.546263 0.410592 3186.313445 10.241242 18369.337965 -0.00000323 down 1.380e-08 3600/1 -8.291182 0.457295 3548.738225 10.810626 24680.736595 0.00001823 up 6.200e-06 3600/2 -8.005620 0.456549 3542.949455 11.383826 39474.337350 0.00004717 up 3.460e-05 3600/3 -8.470146 0.471515 3659.091570 10.463941 3683.776439 -0.00000574 down 4.620e-08 3600/4 -8.447379 0.460694 3575.118275 10.540338 -6721.091967 -0.00001089 down 3.230e-07 4000/1 -7.810813 0.513051 3981.422310 12.275678 1258.262187 0.00001779 up 8.520e-05 4000/2 -7.835500 0.509370 3952.858545 12.002515 19577.349555 0.00003855 up 6.600e-05 4000/3 -7.833132 0.511268 3967.589385 12.040253 14794.394805 0.00002827 up 8.410e-05 4000/4 -7.827400 0.513960 3988.475050 12.088752 14292.134495 0.00002431 up 6.010e-05 500/1 -8.991773 0.064947 504.003735 9.401233 2637.442985 -0.00000011 down 1.200e-10 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 3608.05 K Uncertainty = 136.31 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 76 Total wall time = 33:07:49 Total seconds = 119269 Total GPU hours = 33.13 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 3608.0483938686157 STD_LMP = 136.31205178123 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.51503148 PBE_energy_eV_per_atom = -8.53060868 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.91080190 PBE_energy_eV_per_atom = -7.96444857 DH_LMP_raw_PBE = 0.60422958 eV/atom DH_LMP_PBE = 0.46962802 eV/atom DH_PBE = 0.43155856 eV/atom Cp_solid_PBE = 1.68251947e-04 eV/atom/K Cp_liquid_PBE = 7.88031636e-04 eV/atom/K Cp_avg_PBE = 2.52377921e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.56616012 eV/atom MT_PBE = 3315.56913534 K