======================================================================================================= 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 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps ['Ta', 'B'] elements: ['Ta', 'B'] counts: [54, 108] solid atom IDs: 1:162 liquid atom IDs: 163:324 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 = -2907.173190 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 = 28820.411100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -46110.131800 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -9466.757320 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 28820.216600 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 8820.354560 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 = 33323.272300 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -39327.461700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5092.069545 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 33060.306600 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 15217.709220 New scale = 1.0100000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 135971.090000 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 63898.501600 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1920.325900 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/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 = 6618.17 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6614.9943178034027 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 69792.353400 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 23487.022500 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -19629.865519 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 1679.638580 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/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 = 9746.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9737.7182588046126 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 49711.314000 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = 8400.331700 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -30032.344900 Step reduced to 0.005 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -15984.751960 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 3145.798937 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/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 = 14259.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14309.865648783563 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 27935.683610 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -13872.312128 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = 10165.084580 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 4 Current scale = 1.0525000000000004 Pressure = -8298.407450 Step reduced to 0.00125 New scale = 1.0512500000000005 ============================== Iteration 5 Current scale = 1.0512500000000005 Pressure = -2455.366020 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 14395.03 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14381.292961110841 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: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -755.347791 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 1410.209313 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = -48.178880 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: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = -11386.630834 Step reduced to 0.005 New scale = 1.0462500000000006 ============================== Iteration 2 Current scale = 1.0462500000000006 Pressure = 18137.689800 Step reduced to 0.0025 New scale = 1.0487500000000005 ============================== Iteration 3 Current scale = 1.0487500000000005 Pressure = 12355.232400 New scale = 1.0512500000000005 ============================== Iteration 4 Current scale = 1.0512500000000005 Pressure = -6225.150180 Step reduced to 0.00125 New scale = 1.0500000000000005 ============================== Iteration 5 Current scale = 1.0500000000000005 Pressure = -1568.710730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 123.628410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = 10472.189490 New scale = 1.0600000000000005 ============================== Iteration 2 Current scale = 1.0600000000000005 Pressure = -32272.475390 Step reduced to 0.005 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -16844.297380 New scale = 1.0500000000000007 ============================== Iteration 4 Current scale = 1.0500000000000007 Pressure = 15684.018300 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 5 Current scale = 1.0525000000000007 Pressure = -759.236192 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2700.03 K Uncertainty = 439.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2702.6145170648474 443.29215778620051 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 2 2 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 48543.263250 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -10437.313278 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 20689.301260 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 5451.769394 New scale = 1.0400000000000003 ============================== Iteration 5 Current scale = 1.0400000000000003 Pressure = -8967.781450 Step reduced to 0.00125 New scale = 1.0387500000000003 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/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2744.82 K Uncertainty = 247.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2744.9833564014380 245.86002057423224 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 2 2 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: 1.0387500000000003 ============================== Iteration 1 Current scale = 1.0387500000000003 Pressure = 7692.384710 New scale = 1.0487500000000003 ============================== Iteration 2 Current scale = 1.0487500000000003 Pressure = -41569.283170 Step reduced to 0.005 New scale = 1.0437500000000004 ============================== Iteration 3 Current scale = 1.0437500000000004 Pressure = -29872.905710 New scale = 1.0387500000000005 ============================== Iteration 4 Current scale = 1.0387500000000005 Pressure = 9026.897470 Step reduced to 0.0025 New scale = 1.0412500000000005 ============================== Iteration 5 Current scale = 1.0412500000000005 Pressure = -15527.048410 Step reduced to 0.00125 New scale = 1.0400000000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 4052.875140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0400000000000005 ============================== Iteration 1 Current scale = 1.0400000000000005 Pressure = 3697.938170 Converged! 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/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.05 K Uncertainty = 114.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2798.9742911481208 113.34827834547266 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 2 2 4 3200 0 4 4 3600 0 1 1 current fit 1 2798.9742911481208 113.34827834547266 possibilities: current fit 0 2798.9742911481208 113.34827834547266 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 -8.926026 0.130782 1014.906459 9.556807 -3660.661839 0.00000004 up 4.360e-09 P6/mmm (191) 1500/1 -8.839358 0.194149 1506.654020 9.713812 538.858386 -0.00000058 down 3.130e-08 P1 (1) 2000/1 -8.660785 0.261403 2028.565235 10.143715 -3207.303755 -0.00000682 down 8.330e-09 P1 (1) 2400/1 -8.572575 0.311490 2417.254215 10.226342 7930.868037 -0.00001160 down 1.230e-06 P1 (1) 2400/2 -8.509978 0.307457 2385.952290 10.405381 435.863818 -0.00000846 down 7.610e-07 P1 (1) 2400/3 -8.506760 0.309231 2399.724505 10.388174 8074.251083 -0.00000842 down 1.940e-06 P1 (1) 2400/4 -8.509900 0.307556 2386.723450 10.412035 2496.048548 -0.00001155 down 7.020e-07 P1 (1) 2800/1 -8.421127 0.363694 2822.373220 10.671977 -10617.573165 -0.00001209 down 1.870e-06 P1 (1) 2800/2 -8.377240 0.360085 2794.360155 10.673824 12658.113783 -0.00000221 down 2.810e-06 P1 (1) 2800/3 -8.399149 0.362950 2816.599175 10.738337 -10524.093309 -0.00001161 down 5.190e-06 P1 (1) 2800/4 -8.353690 0.362195 2810.734830 10.801123 -9890.918423 -0.00000665 down 6.210e-06 P1 (1) 3200/1 -8.175914 0.411650 3194.519140 11.142103 4727.174637 0.00001214 up 1.100e-05 P1 (1) 3200/2 -8.246431 0.413878 3211.811640 11.034711 -2733.728903 0.00000271 up 1.210e-05 P1 (1) 3200/3 -8.183808 0.409672 3179.175170 11.196046 -5741.475708 0.00000729 up 1.040e-05 P1 (1) 3200/4 -8.180905 0.410861 3188.396510 11.178291 -109.193561 0.00000546 up 1.450e-05 P1 (1) 3600/1 -7.934354 0.460838 3576.235415 11.714368 17617.444651 0.00003092 up 6.540e-05 P1 (1) 500/1 -8.992202 0.064897 503.619357 9.407271 2417.166906 -0.00000001 down 4.170e-09 P6/mmm (191) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 7 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 | 2 | 2 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2799.06 K Uncertainty = 114.40 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/cost_table.out Collected 71 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 71 Total wall time = 24:17:09 Total seconds = 87429 Total GPU hours = 24.29 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2799.0607041890903 STD_LMP = 114.40462139956286 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.48342382 PBE_energy_eV_per_atom = -8.48464902 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.24884491 PBE_energy_eV_per_atom = -8.26540251 DH_LMP_raw_PBE = 0.23457891 eV/atom DH_LMP_PBE = 0.02249828 eV/atom DH_PBE = 0.00716589 eV/atom Cp_solid_PBE = 2.65100781e-04 eV/atom/K Cp_liquid_PBE = 5.77780478e-04 eV/atom/K Cp_avg_PBE = 3.97651171e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.21924651 eV/atom MT_PBE = 891.52357727 K