======================================================================================================= 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 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935199999996 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282457E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678938E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 42198.600400 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3434.179290 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.01 ============================== Iteration 1 Current scale = 1.01 Pressure = 31905.929120 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -14387.806100 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 2732.609350 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 33857.430500 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -3090.944346 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 40906.899100 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 31627.454000 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = 4823.786340 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/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 = 6615.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6608.8385616799033 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 49200.503500 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 22526.670740 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 12147.970000 New scale = 1.0750000000000002 ============================== Iteration 4 Current scale = 1.0750000000000002 Pressure = 493.551150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/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 = 10815.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10811.289354484963 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 19002.979470 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 14103.545810 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = -1650.542526 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/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 = 10852.42 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10869.967965353459 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: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 22176.189900 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 4257.145030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0550000000000002 ============================== Iteration 1 Current scale = 1.0550000000000002 Pressure = -5994.058570 Step reduced to 0.005 New scale = 1.0500000000000003 ============================== Iteration 2 Current scale = 1.0500000000000003 Pressure = -3338.361630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 981.365190 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: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = -595.934900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 4351.753660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0650000000000002 ============================== Iteration 1 Current scale = 1.0650000000000002 Pressure = 11442.267590 New scale = 1.0750000000000002 ============================== Iteration 2 Current scale = 1.0750000000000002 Pressure = -4498.217410 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/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 = 578.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2000.9270960319998 576.50694592987998 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -4732.061030 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 1416.000800 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 1 Adaptive temp step = 100 1750 Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/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 = 1959.29 K Uncertainty = 150.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1959.0176687213859 151.62495234204968 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = -25830.845590 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 2 Current scale = 1.0450000000000004 Pressure = -31832.109740 New scale = 1.0400000000000005 ============================== Iteration 3 Current scale = 1.0400000000000005 Pressure = -19726.166120 New scale = 1.0350000000000006 ============================== Iteration 4 Current scale = 1.0350000000000006 Pressure = -16339.757480 New scale = 1.0300000000000007 ============================== Iteration 5 Current scale = 1.0300000000000007 Pressure = 56303.833100 Step reduced to 0.0025 New scale = 1.0325000000000006 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: 1.0500000000000003 ============================== Iteration 1 Current scale = 1.0500000000000003 Pressure = 8674.845280 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = -11127.604460 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 3 Current scale = 1.0550000000000004 Pressure = -19902.078535 New scale = 1.0500000000000005 ============================== Iteration 4 Current scale = 1.0500000000000005 Pressure = 16895.974100 Step reduced to 0.0025 New scale = 1.0525000000000004 ============================== Iteration 5 Current scale = 1.0525000000000004 Pressure = -9705.436496 Step reduced to 0.00125 New scale = 1.0512500000000005 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1200 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 4688.624150 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2200 1300 ... Using scale from current temperature folder: 1.0512500000000005 ============================== Iteration 1 Current scale = 1.0512500000000005 Pressure = 3963.412680 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.out Collected 18 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 11 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 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1985.71 K Uncertainty = 68.53 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1985.5051454984134 68.629399964549890 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 0 4 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 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: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 370.436380 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 2180.964240 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0325000000000006 ============================== Iteration 1 Current scale = 1.0325000000000006 Pressure = 3849.109430 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 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2005.73 K Uncertainty = 40.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2005.9177681803751 39.818785206654162 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 0 4 4 2400 0 4 4 2800 0 1 1 current fit 1 2005.9177681803751 39.818785206654162 possibilities: current fit 0 2005.9177681803751 39.818785206654162 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 -9.758869 0.128115 995.752352 12.170025 3680.135082 -0.00000049 down 1.840e-08 P1 (1) 1500/1 -9.688477 0.192603 1496.971130 12.393437 3035.848605 -0.00000064 down 5.630e-09 P1 (1) 1750/1 -9.659643 0.225868 1755.516655 12.306620 25651.586200 -0.00001151 down 2.160e-07 P1 (1) 1875/1 -9.622887 0.242542 1885.110555 12.618245 4584.078613 -0.00000411 down 2.300e-07 P1 (1) 1875/2 -9.619912 0.242641 1885.884850 12.594574 4396.810400 -0.00000458 down 1.750e-07 P1 (1) 1875/3 -9.603914 0.239921 1864.741390 12.626546 7905.076206 -0.00000165 down 3.020e-07 P1 (1) 1875/4 -9.618567 0.243622 1893.507700 12.619587 3527.540337 -0.00000386 down 3.550e-07 P1 (1) 2000/1 -9.547800 0.259370 2015.905550 13.130769 -9231.733101 -0.00000435 down 1.130e-06 P1 (1) 2000/2 -9.496386 0.261458 2032.136990 14.383400 -4824.198970 0.00000289 up 3.680e-06 P1 (1) 2000/3 -9.553850 0.256898 1996.695575 13.092605 -8013.888427 -0.00000614 down 9.880e-07 P1 (1) 2000/4 -9.481330 0.253870 1973.160000 14.374454 8443.273125 0.00000440 up 1.300e-05 P1 (1) 2200/1 -9.445456 0.283586 2204.120820 14.761814 16023.745074 0.00000407 up 2.070e-05 P1 (1) 2200/2 -9.446750 0.283305 2201.935415 14.538533 16350.778862 0.00000432 up 1.100e-05 P1 (1) 2200/3 -9.440094 0.282881 2198.638910 14.890348 16457.908890 0.00000469 up 1.290e-05 P1 (1) 2200/4 -9.448658 0.281155 2185.229935 14.254767 21183.040431 0.00000555 up 2.120e-05 P1 (1) 2400/1 -9.391727 0.305651 2375.619690 15.322492 8821.689105 0.00000476 up 2.160e-05 P1 (1) 2400/2 -9.409754 0.304217 2364.474455 15.117782 6056.484670 0.00000108 up 1.380e-05 P1 (1) 2400/3 -9.390248 0.304697 2368.200225 15.307529 11332.397780 0.00000479 up 3.110e-05 P1 (1) 2400/4 -9.394764 0.307487 2389.884365 15.608163 8434.032910 0.00000111 up 4.820e-05 P1 (1) 2800/1 -9.319594 0.358000 2782.493465 15.834019 8205.352488 0.00000424 up 2.730e-05 P1 (1) 500/1 -9.842604 0.063967 497.169462 11.951765 -592.553028 0.00000006 up 3.720e-09 Pc (7) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/summary.out Collected 21 folders Wrote phase_pred.csv Label counts: solid = 10 liquid = 11 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 | 0 | 4 | 4 2400 | 0 | 4 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2005.65 K Uncertainty = 40.06 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/5174f95b-2aba-493c-8f3d-c4a1787950a1/ZrO2/Dir_lammps/cost_table.out Collected 64 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 21 Total log files (incl. subruns) = 64 Total wall time = 10:41:59 Total seconds = 38519 Total GPU hours = 10.70 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2005.6450555034628 STD_LMP = 40.05623171708899 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.59371057 PBE_energy_eV_per_atom = -9.21660756 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.45356829 PBE_energy_eV_per_atom = -9.04201185 DH_LMP_raw_PBE = 0.14014228 eV/atom DH_LMP_PBE = 0.09974497 eV/atom DH_PBE = 0.13419840 eV/atom Cp_solid_PBE = 1.79937929e-04 eV/atom/K Cp_liquid_PBE = 1.92960351e-04 eV/atom/K Cp_avg_PBE = 1.86449140e-04 eV/atom/K DeltaT_PBE = 216.67 K DH_raw_PBE = 0.17459571 eV/atom MT_PBE = 2698.42527306 K