======================================================================================================= 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: -2.8738322500000000 -4.9776141100000002 9.2610945400000002 3.7439999999833162E-005 -9.9552498800000002 -4.6305472700000001 11.495403880000000 -4.3319999999999999E-005 4.6305472700000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.900 10.979 12.393 99.066 85.819 86.805 In UNIT-cell, number of atoms: 6 2 total: 8 Inverse Matrix is: -3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002 -3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096282E-003 7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751077E-002 In SUPER-cell, number of atoms: 66 22 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps ['Ti', 'Al'] elements: ['Ti', 'Al'] counts: [66, 22] solid atom IDs: 1:88 liquid atom IDs: 89:176 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 = -283.830634 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 = 16578.538000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -16053.811100 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -315.340966 Converged! 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 = 36510.448700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 5547.617538 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -20864.617200 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 4 Current scale = 1.0200000000000002 Pressure = -5509.620680 New scale = 1.0150000000000003 ============================== Iteration 5 Current scale = 1.0150000000000003 Pressure = 5547.617305 Step reduced to 0.0025 New scale = 1.0175000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 22598.855800 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = -3066.626076 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/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 = 6628.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.1190451023749 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: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 27317.922000 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = 7895.991150 New scale = 1.0475000000000003 ============================== Iteration 3 Current scale = 1.0475000000000003 Pressure = -11076.327270 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 4 Current scale = 1.0425000000000004 Pressure = -2474.425667 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10803.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10832.835689643573 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = 11262.192040 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -9720.149590 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 3 Current scale = 1.0325000000000004 Pressure = 106.562370 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 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 2400 | 0 | 1 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2049.89 K Uncertainty = 10846.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10871.070729179250 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -726.410928 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -106.180305 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -2422.687920 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1295.389922 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = 1552.802036 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -1251.630156 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 2 | 2 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2000.93 K Uncertainty = 578.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 581.28139760360807 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 2 2 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -8350.628470 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 3156.314408 Converged! Now running full trajectory... Completed! ============================== 2200, 2200, 1 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1000 ... Using closest available scale or default: 1.0325000000000004 ============================== Iteration 1 Current scale = 1.0325000000000004 Pressure = -6278.357119 Step reduced to 0.005 New scale = 1.0275000000000005 ============================== Iteration 2 Current scale = 1.0275000000000005 Pressure = 4825.325970 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 8 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 0 | 1 | 1 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1959.04 K Uncertainty = 150.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1959.3901366329937 151.55540912180729 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 2 2 4 2200 0 1 1 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -1627.199425 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 Start running job (temp, id) 2200 1100 ... Using scale from current temperature folder: 1.0275000000000005 ============================== Iteration 1 Current scale = 1.0275000000000005 Pressure = 5339.656690 New scale = 1.0375000000000005 ============================== Iteration 2 Current scale = 1.0375000000000005 Pressure = -14641.501190 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -5212.146978 New scale = 1.0275000000000007 ============================== Iteration 4 Current scale = 1.0275000000000007 Pressure = 5350.089920 Step reduced to 0.0025 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = 1063.598310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -2617.998856 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0300000000000007 ============================== Iteration 1 Current scale = 1.0300000000000007 Pressure = -4383.823741 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 1 | 0 | 1 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1998.14 K Uncertainty = 151.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1998.6874530531541 151.26623054848548 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 2 2 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -4680.916521 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -3029.718581 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0275000000000003 ============================== Iteration 1 Current scale = 1.0275000000000003 Pressure = -5205.890820 Step reduced to 0.005 New scale = 1.0225000000000004 ============================== Iteration 2 Current scale = 1.0225000000000004 Pressure = 7466.487060 Step reduced to 0.0025 New scale = 1.0250000000000004 ============================== Iteration 3 Current scale = 1.0250000000000004 Pressure = 573.391993 Converged! Now running full trajectory... Completed! ============================== 2000, 2000, 4 Adaptive temp step = 100 2000 2000, 2000, 4 Adaptive temp step = 100 2000 2200, 2200, 4 Adaptive temp step = 100 2200 2200, 2200, 4 Adaptive temp step = 100 2200 2400, 2400, 4 Adaptive temp step = 100 2400 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2058.21 K Uncertainty = 80.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2057.3268872562717 80.391526281664454 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 2 4 2200 1 3 4 2400 0 4 4 2800 0 1 1 current fit 1 2057.3268872562717 80.391526281664454 possibilities: current fit 1 2057.1840802189854 80.287154404210696 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 -7.005692 0.127250 990.072875 17.111129 -393.196881 0.00000056 up 5.450e-09 1500/1 -6.886769 0.189204 1472.106380 17.391220 6602.166497 -0.00000032 down 1.020e-07 1750/1 -6.845906 0.225150 1751.788820 17.493511 10510.668095 -0.00000352 down 3.530e-07 1875/1 -6.818007 0.241158 1876.336770 17.597377 10877.449975 -0.00000863 down 6.620e-07 1875/2 -6.824743 0.238527 1855.873455 17.544300 12795.385940 -0.00000418 down 2.110e-07 1875/3 -6.819642 0.242680 1888.184945 17.567382 11737.834825 -0.00000619 down 1.570e-07 1875/4 -6.813611 0.241626 1879.983895 17.665405 6222.385885 -0.00000786 down 2.010e-07 2000/1 -6.782361 0.253384 1971.464495 17.777334 7321.652270 -0.00000475 down 3.650e-07 2000/2 -6.602987 0.255764 1989.982920 18.642462 -3470.533860 0.00000347 up 6.620e-05 2000/3 -6.598580 0.258438 2010.792075 18.649992 -3641.225517 0.00000270 up 6.240e-05 2000/4 -6.750995 0.256668 1997.012945 18.291646 -14458.922075 -0.00001975 down 1.380e-07 2200/1 -6.558198 0.282446 2197.582485 18.935608 -7293.344990 0.00000422 up 7.400e-05 2200/2 -6.739761 0.281934 2193.597100 18.059665 2406.982767 -0.00000843 down 3.570e-07 2200/3 -6.558355 0.283403 2205.030600 18.880694 -4896.483250 0.00000343 up 7.720e-05 2200/4 -6.551336 0.279591 2175.373045 18.862452 -3686.775156 0.00000498 up 5.640e-05 2400/1 -6.516170 0.307877 2395.449975 19.083730 -4544.716709 0.00000394 up 9.460e-05 2400/2 -6.508698 0.310085 2412.630740 19.157369 -6161.083783 0.00000396 up 9.540e-05 2400/3 -6.514745 0.308821 2402.796610 19.121914 -6097.709786 0.00000348 up 4.960e-05 2400/4 -6.516297 0.307527 2392.726750 19.118816 -6759.081750 0.00000591 up 1.420e-04 2800/1 -6.437239 0.356695 2775.281065 19.419051 -980.238363 0.00000388 up 1.530e-04 500/1 -7.076455 0.064966 505.469701 16.850669 -21.123057 -0.00000011 down 4.220e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1750 | 1 | 0 | 1 1875 | 4 | 0 | 4 2000 | 2 | 2 | 4 2200 | 1 | 3 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2057.68 K Uncertainty = 80.42 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 62 Total wall time = 33:11:28 Total seconds = 119488 Total GPU hours = 33.19 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2057.678326127483 STD_LMP = 80.41723669957241 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.79438823 PBE_energy_eV_per_atom = -6.77436950 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.57914284 PBE_energy_eV_per_atom = -6.57302571 DH_LMP_raw_PBE = 0.21524539 eV/atom DH_LMP_PBE = 0.18288561 eV/atom DH_PBE = 0.16898401 eV/atom Cp_solid_PBE = 2.07123276e-04 eV/atom/K Cp_liquid_PBE = 1.90277496e-04 eV/atom/K Cp_avg_PBE = 1.98700386e-04 eV/atom/K DeltaT_PBE = 162.86 K DH_raw_PBE = 0.20134379 eV/atom MT_PBE = 1901.26894861 K