======================================================================================================= 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/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/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 = 8867.501255 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -24153.246400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -8483.972420 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8869.469768 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = -301.366023 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 23765.670600 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -13168.653050 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = 3527.367550 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 25917.305200 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -1178.110335 Converged! 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 = 45500.616470 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 17529.749385 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 5639.426650 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -14808.336010 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = -9029.441123 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/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 = 6629.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.4547840817913 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 24843.014900 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 16656.143440 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -3503.803010 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/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 = 10827.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10806.067302677688 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 6398.203280 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = 1218.198590 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/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 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10463.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10444.537123937580 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = 6357.897660 New scale = 1.0575000000000006 ============================== Iteration 2 Current scale = 1.0575000000000006 Pressure = -7476.738530 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -8784.765287 New scale = 1.0475000000000008 ============================== Iteration 4 Current scale = 1.0475000000000008 Pressure = -22316.365370 New scale = 1.0425000000000009 ============================== Iteration 5 Current scale = 1.0425000000000009 Pressure = 3529.763100 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 759.746746 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 1679.677474 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 3767.531115 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 3896.836660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 6782.920500 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = -5881.534580 Step reduced to 0.005 New scale = 1.0625000000000007 ============================== Iteration 3 Current scale = 1.0625000000000007 Pressure = -3156.038600 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 5 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 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2415.39 K Uncertainty = 8633.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8651.5917310046480 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === 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 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 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: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = -10445.188763 Step reduced to 0.005 New scale = 1.0325000000000006 ============================== Iteration 2 Current scale = 1.0325000000000006 Pressure = 1764.959710 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = -1601.989620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 9242.914590 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = -10833.209964 Step reduced to 0.005 New scale = 1.0375000000000008 ============================== Iteration 3 Current scale = 1.0375000000000008 Pressure = 4069.562620 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 5 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 3 | 1 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2502.32 K Uncertainty = 178.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2501.0442794515411 176.79115656273237 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.0442794515411 176.79115656273237 possibilities: current fit 0 2501.0442794515411 176.79115656273237 possibilities: === 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 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 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 21121.302430 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = -2674.932300 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -2387.158290 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -5543.400270 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = 2143.208605 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 7538.313870 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -4395.558429 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0425000000000009 ============================== Iteration 1 Current scale = 1.0425000000000009 Pressure = 10813.090495 New scale = 1.0525000000000009 ============================== Iteration 2 Current scale = 1.0525000000000009 Pressure = 3244.341730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0525000000000009 ============================== Iteration 1 Current scale = 1.0525000000000009 Pressure = -8208.343290 Step reduced to 0.005 New scale = 1.047500000000001 ============================== Iteration 2 Current scale = 1.047500000000001 Pressure = -99.638347 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = -4624.906945 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.047500000000001 ============================== Iteration 1 Current scale = 1.047500000000001 Pressure = 5584.866450 New scale = 1.057500000000001 ============================== Iteration 2 Current scale = 1.057500000000001 Pressure = -9791.676080 Step reduced to 0.005 New scale = 1.052500000000001 ============================== Iteration 3 Current scale = 1.052500000000001 Pressure = -11845.243510 New scale = 1.0475000000000012 ============================== Iteration 4 Current scale = 1.0475000000000012 Pressure = -5565.897960 New scale = 1.0425000000000013 ============================== Iteration 5 Current scale = 1.0425000000000013 Pressure = 8281.091310 Step reduced to 0.0025 New scale = 1.0450000000000013 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.51 K Uncertainty = 90.62 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2499.2728597684668 91.042438859984543 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 1 3 4 2800 0 4 4 current fit 1 2499.2728597684668 91.042438859984543 possibilities: current fit 1 2499.3639484539776 90.905310275208166 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 -8.937903 0.127093 988.850448 15.220262 3101.656378 -0.00000003 down 3.720e-08 P1 (1) 1500/1 -8.871289 0.196729 1530.659675 15.447825 5663.739599 -0.00000333 down 6.020e-08 P1 (1) 2000/1 -8.710138 0.258944 2014.721995 16.291312 3534.570672 -0.00000460 down 3.170e-07 P1 (1) 2000/2 -8.772666 0.258628 2012.262945 15.686218 8886.320874 -0.00000450 down 1.530e-08 P1 (1) 2000/3 -8.713359 0.255894 1990.990740 16.141746 4801.879884 -0.00000170 down 3.600e-07 P1 (1) 2000/4 -8.758953 0.255973 1991.611120 15.789770 5767.697621 -0.00001346 down 2.050e-07 P1 (1) 2400/1 -8.620150 0.311156 2420.966535 16.964619 -13433.690535 -0.00000919 down 1.060e-06 P1 (1) 2400/2 -8.682101 0.306539 2385.040625 16.221150 1003.077037 -0.00001126 down 1.140e-08 P1 (1) 2400/3 -8.533690 0.299553 2330.681610 17.349081 6664.098560 0.00000530 up 9.870e-06 P1 (1) 2400/4 -8.604466 0.310307 2414.356790 16.991003 -1494.311811 -0.00000190 down 1.280e-07 P1 (1) 2400/5 -8.608325 0.316366 2461.500270 16.970046 -5068.543411 -0.00000945 down 2.160e-06 P1 (1) 2400/6 -8.556786 0.309508 2408.143265 17.384974 -1683.204533 -0.00000074 down 3.880e-06 P1 (1) 2400/7 -8.643576 0.308448 2399.894095 16.382017 -4263.443046 -0.00000719 down 5.230e-07 P1 (1) 2400/8 -8.644134 0.311184 2421.178060 16.449765 -8680.948190 -0.00000801 down 3.770e-07 P1 (1) 2600/1 -8.566286 0.334116 2599.602455 17.199385 -11912.702285 -0.00000752 down 1.370e-06 P1 (1) 2600/2 -8.458293 0.331602 2580.041320 17.929300 17466.965790 0.00000540 up 1.030e-05 P1 (1) 2600/3 -8.506111 0.328837 2558.534405 17.541096 2479.840916 0.00000588 up 8.260e-06 P1 (1) 2600/4 -8.455877 0.335358 2609.268340 18.283186 6477.520083 0.00000284 up 5.510e-05 P1 (1) 2800/1 -8.417035 0.359902 2800.233600 18.512413 6672.832638 0.00000526 up 3.310e-05 P1 (1) 2800/2 -8.411851 0.358195 2786.954430 18.485785 5483.763630 0.00000784 up 3.860e-05 P1 (1) 2800/3 -8.396223 0.357925 2784.850115 18.531767 7297.560787 0.00000802 up 4.090e-05 P1 (1) 2800/4 -8.395462 0.354848 2760.908665 18.994175 5364.320172 0.00000378 up 9.950e-06 P1 (1) 500/1 -9.008063 0.065096 506.481455 14.958046 1977.664270 -0.00000041 down 2.120e-08 Fd-3m (227) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 14 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 1 | 3 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2499.57 K Uncertainty = 91.48 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/a59bcc5e-3198-41c5-a037-9a92c1ad2ae5/La4Zr4O14/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 78 Total wall time = 2:35:02 Total seconds = 9302 Total GPU hours = 2.58 ==================================== === PBE correction === N rows with PBE energy = 4 MT_LMP = 2499.5653905585123 STD_LMP = 91.48190798687203 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.64768674 PBE_energy_eV_per_atom = -8.69646710 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.52950909 PBE_energy_eV_per_atom = -8.57491007 DH_LMP_raw_PBE = 0.11817765 eV/atom DH_LMP_PBE = 0.11817765 eV/atom DH_PBE = 0.12155703 eV/atom Cp_solid_PBE = 2.07257924e-04 eV/atom/K Cp_liquid_PBE = 3.03218395e-04 eV/atom/K Cp_avg_PBE = 2.55238159e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.12155703 eV/atom MT_PBE = 2571.04230355 K