======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 10.807019120000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.807 10.807 10.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 14 total: 22 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002 0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000 -9.2532454037149894E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 56 total: 88 POSCAR_STRCT atoms = 88 Accepted radius = 11 with 88 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps ['La', 'Zr', 'O'] elements: ['La', 'Zr', 'O'] counts: [16, 16, 56] 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 = 1551.439085 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 = 22458.789100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -12698.581770 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5355.949968 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -6083.356127 Step reduced to 0.00125 New scale = 1.00625 ============================== Iteration 5 Current scale = 1.00625 Pressure = -447.337393 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00625 ============================== Iteration 1 Current scale = 1.00625 Pressure = 25274.229300 New scale = 1.01625 ============================== Iteration 2 Current scale = 1.01625 Pressure = -14949.736960 Step reduced to 0.005 New scale = 1.0112500000000002 ============================== Iteration 3 Current scale = 1.0112500000000002 Pressure = 1631.663520 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0112500000000002 ============================== Iteration 1 Current scale = 1.0112500000000002 Pressure = 41970.891600 New scale = 1.0212500000000002 ============================== Iteration 2 Current scale = 1.0212500000000002 Pressure = -236.442121 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 = 6624.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.4593700461865 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 47284.467900 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = 17521.191700 New scale = 1.0412500000000002 ============================== Iteration 3 Current scale = 1.0412500000000002 Pressure = -12875.860266 Step reduced to 0.005 New scale = 1.0362500000000003 ============================== Iteration 4 Current scale = 1.0362500000000003 Pressure = -26600.116750 New scale = 1.0312500000000004 ============================== Iteration 5 Current scale = 1.0312500000000004 Pressure = 34589.716100 Step reduced to 0.0025 New scale = 1.0337500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 = 9723.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.0841485805904 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 43247.500160 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = 27288.400500 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 7784.776438 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = -7356.043300 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 5 Current scale = 1.0587500000000005 Pressure = 1274.648330 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 = 14305.43 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14293.572710830922 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: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 23605.548900 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = 14120.722200 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 8577.098220 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = -22431.906750 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 5 Current scale = 1.0587500000000005 Pressure = -2374.854800 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 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 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14432.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14378.228396934128 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0337500000000004 ============================== Iteration 1 Current scale = 1.0337500000000004 Pressure = 16445.355880 New scale = 1.0437500000000004 ============================== Iteration 2 Current scale = 1.0437500000000004 Pressure = -3114.904730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 3815.808260 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0437500000000004 ============================== Iteration 1 Current scale = 1.0437500000000004 Pressure = 3993.438920 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0587500000000005 ============================== Iteration 1 Current scale = 1.0587500000000005 Pressure = 5320.104930 New scale = 1.0687500000000005 ============================== Iteration 2 Current scale = 1.0687500000000005 Pressure = -22401.761232 Step reduced to 0.005 New scale = 1.0637500000000006 ============================== Iteration 3 Current scale = 1.0637500000000006 Pressure = -477.737340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -4484.944450 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0637500000000006 ============================== Iteration 1 Current scale = 1.0637500000000006 Pressure = -10639.292560 Step reduced to 0.005 New scale = 1.0587500000000007 ============================== Iteration 2 Current scale = 1.0587500000000007 Pressure = -50039.558180 New scale = 1.0537500000000009 ============================== Iteration 3 Current scale = 1.0537500000000009 Pressure = 11843.285918 Step reduced to 0.0025 New scale = 1.0562500000000008 ============================== Iteration 4 Current scale = 1.0562500000000008 Pressure = 2607.531170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2875.22 K Uncertainty = 311.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.6607077709623 309.85931581239873 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 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: 1.0212500000000002 ============================== Iteration 1 Current scale = 1.0212500000000002 Pressure = 34961.207060 New scale = 1.0312500000000002 ============================== Iteration 2 Current scale = 1.0312500000000002 Pressure = -19781.023460 Step reduced to 0.005 New scale = 1.0262500000000003 ============================== Iteration 3 Current scale = 1.0262500000000003 Pressure = 15897.630220 Step reduced to 0.0025 New scale = 1.0287500000000003 ============================== Iteration 4 Current scale = 1.0287500000000003 Pressure = 17310.227100 New scale = 1.0312500000000002 ============================== Iteration 5 Current scale = 1.0312500000000002 Pressure = -13735.666800 Step reduced to 0.00125 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 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 2400 | 1 | 0 | 1 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.69 K Uncertainty = 183.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.1531929383450 184.16723050543834 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 14880.176533 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -850.374540 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = 5055.782150 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -37584.934100 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = -6794.413950 New scale = 1.0400000000000005 ============================== Iteration 4 Current scale = 1.0400000000000005 Pressure = -6183.411790 New scale = 1.0350000000000006 ============================== Iteration 5 Current scale = 1.0350000000000006 Pressure = 1300.743890 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0350000000000006 ============================== Iteration 1 Current scale = 1.0350000000000006 Pressure = -22083.396220 Step reduced to 0.005 New scale = 1.0300000000000007 ============================== Iteration 2 Current scale = 1.0300000000000007 Pressure = 21621.827630 Step reduced to 0.0025 New scale = 1.0325000000000006 ============================== Iteration 3 Current scale = 1.0325000000000006 Pressure = -13082.017767 Step reduced to 0.00125 New scale = 1.0312500000000007 ============================== Iteration 4 Current scale = 1.0312500000000007 Pressure = 11189.188710 Step reduced to 0.000625 New scale = 1.0318750000000008 ============================== Iteration 5 Current scale = 1.0318750000000008 Pressure = 7002.045362 New scale = 1.0325000000000009 Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.56 K Uncertainty = 115.82 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.1052470879263 115.19648627591583 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.1052470879263 115.19648627591583 possibilities: current fit 0 2879.1052470879263 115.19648627591583 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 -9.630012 0.129878 1010.522057 14.859635 -868.827664 -0.00000049 down 9.250e-10 P1 (1) 1500/1 -9.562719 0.197280 1534.947130 15.079511 -926.622941 -0.00000077 down 1.100e-09 P1 (1) 2000/1 -9.436432 0.255620 1988.863600 15.517416 1539.074635 -0.00000045 down 5.590e-08 P1 (1) 2400/1 -9.389887 0.307931 2395.872770 15.412267 8370.978139 -0.00000766 down 1.440e-07 P1 (1) 2400/2 -9.436137 0.309491 2408.010490 15.142912 25180.503900 -0.00000913 down 4.400e-08 P1 (1) 2400/3 -9.387900 0.311397 2422.834595 15.398337 12146.053285 -0.00001106 down 2.210e-08 P1 (1) 2400/4 -9.422227 0.306049 2381.230055 15.265844 15986.273660 -0.00000454 down 7.930e-08 P1 (1) 2800/1 -9.315931 0.364107 2832.951550 15.787671 1860.220587 -0.00000846 down 1.070e-07 P1 (1) 2800/2 -9.272843 0.361583 2813.309975 16.162756 -12015.045000 -0.00001302 down 3.130e-07 P1 (1) 2800/3 -9.164962 0.360993 2808.721120 16.811746 -5495.848542 0.00000307 up 6.460e-06 P1 (1) 2800/4 -9.201218 0.359188 2794.681910 16.596166 -15959.972481 -0.00000207 down 8.740e-07 P1 (1) 3200/1 -8.990188 0.411061 3198.279445 17.909218 3581.093823 0.00000229 up 5.070e-05 P1 (1) 3200/2 -9.014615 0.414621 3225.973385 17.857924 3972.363083 0.00000044 up 4.740e-05 P1 (1) 3200/3 -9.001492 0.415048 3229.300765 17.982756 2247.806515 0.00000023 up 3.380e-05 P1 (1) 3200/4 -9.009399 0.414606 3225.861685 17.799491 4644.137553 0.00000248 up 1.050e-05 P1 (1) 3600/1 -8.909532 0.459169 3572.584025 18.350291 9261.138820 0.00000581 up 3.730e-05 P1 (1) 500/1 -9.696581 0.064803 504.200734 14.616423 -378.370461 0.00000016 up 1.650e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.65 K Uncertainty = 115.10 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/cost_table.out Collected 72 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 72 Total wall time = 9:41:34 Total seconds = 34894 Total GPU hours = 9.69 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2878.6471653890408 STD_LMP = 115.0992224451649 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.35107346 PBE_energy_eV_per_atom = -8.74452273 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.03879875 PBE_energy_eV_per_atom = -8.46662875 DH_LMP_raw_PBE = 0.31227471 eV/atom DH_LMP_PBE = 0.16768899 eV/atom DH_PBE = 0.13330826 eV/atom Cp_solid_PBE = 1.75711806e-04 eV/atom/K Cp_liquid_PBE = 3.54574574e-04 eV/atom/K Cp_avg_PBE = 2.63567710e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.27789397 eV/atom MT_PBE = 2288.44740280 K