======================================================================================================= 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 -10.182880190000001 0.0000000000000000 11.939735320000000 0.0000000000000000 9.5018812399999995 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.183 11.940 9.502 90.000 90.000 90.000 In UNIT-cell, number of atoms: 8 4 16 total: 28 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10524231725716666 0.0000000000000000 8.3753950418391690E-002 -0.0000000000000000 -9.8204042602999531E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 16 64 total: 112 POSCAR_STRCT atoms = 112 Accepted radius = 11 with 112 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps ['Mg', 'Si', 'O'] elements: ['Mg', 'Si', 'O'] counts: [32, 16, 64] 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 = 29402.158700 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -3257.099211 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 = 18362.984490 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -12203.994320 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = 1469.092090 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 = 23570.747400 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -2498.646136 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 = 16941.258900 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -2939.634789 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/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 = 6623.86 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6623.7036011862410 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 80806.528600 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 55977.445500 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 37059.986400 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = 26813.965000 New scale = 1.0750000000000002 ============================== Iteration 5 Current scale = 1.0750000000000002 Pressure = 15969.427200 New scale = 1.0850000000000002 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/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 = 10821.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10796.136693670696 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = 48301.648200 New scale = 1.0450000000000002 ============================== Iteration 2 Current scale = 1.0450000000000002 Pressure = 19238.189080 New scale = 1.0550000000000002 ============================== Iteration 3 Current scale = 1.0550000000000002 Pressure = 10358.896090 New scale = 1.0650000000000002 ============================== Iteration 4 Current scale = 1.0650000000000002 Pressure = 1328.701160 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/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 = 10871.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2049.8939384000000 10841.383331491879 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: 1.0350000000000001 ============================== Iteration 1 Current scale = 1.0350000000000001 Pressure = -5108.608830 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 4545.291857 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 8612.878870 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = -2515.907160 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0400000000000003 ============================== Iteration 1 Current scale = 1.0400000000000003 Pressure = -6822.346510 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 2 Current scale = 1.0350000000000004 Pressure = -5739.174214 New scale = 1.0300000000000005 ============================== Iteration 3 Current scale = 1.0300000000000005 Pressure = 4756.879770 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 = -13087.369350 Step reduced to 0.005 New scale = 1.0600000000000003 ============================== Iteration 2 Current scale = 1.0600000000000003 Pressure = 1343.925880 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 209.172220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0600000000000003 ============================== Iteration 1 Current scale = 1.0600000000000003 Pressure = 5865.401740 New scale = 1.0700000000000003 ============================== Iteration 2 Current scale = 1.0700000000000003 Pressure = -10826.104049 Step reduced to 0.005 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -26211.636840 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = -6998.043898 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = 5773.318100 Step reduced to 0.0025 New scale = 1.0575000000000006 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 3 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 | 2 | 2 | 4 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2405.01 K Uncertainty = 9744.06 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2405.0110374152005 9710.7107972099257 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 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 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 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 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 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0850000000000002 ============================== Iteration 1 Current scale = 1.0850000000000002 Pressure = -5915.278980 Step reduced to 0.005 New scale = 1.0800000000000003 ============================== Iteration 2 Current scale = 1.0800000000000003 Pressure = 11186.863900 Step reduced to 0.0025 New scale = 1.0825000000000002 ============================== Iteration 3 Current scale = 1.0825000000000002 Pressure = 1578.592800 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = -661.441340 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0825000000000002 ============================== Iteration 1 Current scale = 1.0825000000000002 Pressure = 6748.285880 New scale = 1.0925000000000002 ============================== Iteration 2 Current scale = 1.0925000000000002 Pressure = -6209.404690 Step reduced to 0.005 New scale = 1.0875000000000004 ============================== Iteration 3 Current scale = 1.0875000000000004 Pressure = -5123.058720 New scale = 1.0825000000000005 ============================== Iteration 4 Current scale = 1.0825000000000005 Pressure = -7434.518697 New scale = 1.0775000000000006 ============================== Iteration 5 Current scale = 1.0775000000000006 Pressure = 12078.478210 Step reduced to 0.0025 New scale = 1.0800000000000005 Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 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 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2412.15 K Uncertainty = 152.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2411.9400327457170 153.13212057896553 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.9400327457170 153.13212057896553 possibilities: current fit 0 2411.9400327457170 153.13212057896553 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: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 14441.283100 New scale = 1.0675000000000006 ============================== Iteration 2 Current scale = 1.0675000000000006 Pressure = 4741.194830 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 4721.234440 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 5.601512 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0675000000000006 ============================== Iteration 1 Current scale = 1.0675000000000006 Pressure = 11270.423220 New scale = 1.0775000000000006 ============================== Iteration 2 Current scale = 1.0775000000000006 Pressure = -4940.406174 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: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -3579.452620 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -650.959470 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -6855.602988 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 5582.137790 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 3916.868560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 4483.097170 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2382.17 K Uncertainty = 62.38 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2381.9335372560554 62.516933229859312 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 4 4 8 2600 0 4 4 2800 0 4 4 current fit 1 2381.9335372560554 62.516933229859312 possibilities: current fit 0 2381.9335372560554 62.516933229859312 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 -6.741894 0.127199 988.466948 11.193414 461.397043 0.00000035 up 2.150e-09 1500/1 -6.670344 0.194866 1514.308645 11.450208 737.167396 -0.00000080 down 2.610e-08 P1 (1) 2000/1 -6.583519 0.258161 2006.176920 11.814559 -3367.876896 -0.00000068 down 1.570e-08 P1 (1) 2000/2 -6.544897 0.255711 1987.133970 12.088557 -9715.006670 0.00000169 up 7.910e-08 P1 (1) 2000/3 -6.588138 0.256782 1995.462500 11.689648 6400.356945 -0.00000165 down 1.300e-08 P1 (1) 2000/4 -6.582679 0.257812 2003.465375 11.839248 -6304.142873 0.00000086 up 4.820e-08 2400/1 -6.358449 0.314513 2444.093215 13.834891 -312.683902 0.00000199 up 7.150e-06 P1 (1) 2400/2 -6.352899 0.309872 2408.027015 13.564934 7628.054542 0.00000599 up 2.080e-06 P1 (1) 2400/3 -6.365931 0.307747 2391.513210 13.634399 8664.525540 0.00000206 up 6.000e-06 P1 (1) 2400/4 -6.361678 0.309973 2408.807865 13.575443 11471.035690 0.00000392 up 6.560e-07 P1 (1) 2400/5 -6.380978 0.310627 2413.894920 13.245700 13496.091765 0.00000516 up 3.760e-06 P1 (1) 2400/6 -6.434138 0.308274 2395.602530 12.630845 4663.319537 0.00000166 up 3.430e-07 P1 (1) 2400/7 -6.362967 0.309738 2406.980920 13.415847 10975.899991 0.00000364 up 6.630e-06 P1 (1) 2400/8 -6.507935 0.309299 2403.575290 12.092810 -330.167088 -0.00000499 down 8.800e-08 P1 (1) 2600/1 -6.308696 0.335328 2605.846500 13.957838 10081.256736 0.00000386 up 1.040e-05 P1 (1) 2600/2 -6.300277 0.337562 2623.200150 13.876224 8393.254588 0.00000519 up 5.740e-06 P1 (1) 2600/3 -6.303744 0.329010 2556.745515 13.961030 11927.069110 0.00000603 up 1.930e-05 P1 (1) 2600/4 -6.302221 0.332242 2581.861855 14.144655 6581.969275 0.00000393 up 1.230e-05 P1 (1) 2800/1 -6.240107 0.358853 2788.655290 14.216055 8940.558745 0.00000443 up 1.830e-05 P1 (1) 2800/2 -6.263164 0.359735 2795.508570 14.252462 7143.143677 0.00000203 up 1.060e-05 P1 (1) 2800/3 -6.245906 0.355985 2766.369950 14.252278 8747.376360 0.00000516 up 6.700e-06 P1 (1) 2800/4 -6.231503 0.351580 2732.136425 14.196508 7847.422714 0.00000708 up 1.620e-05 P1 (1) 500/1 -6.813431 0.063917 496.704295 10.960527 -2313.124980 0.00000036 up 1.130e-10 Pnma (62) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 12 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 | 4 | 4 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2382.10 K Uncertainty = 62.44 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9de9b72b-b156-4f7b-ba89-4940f5d1704f/Mg8Si4O16/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 77 Total wall time = 35:31:12 Total seconds = 127872 Total GPU hours = 35.52 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 2382.10488992428 STD_LMP = 62.44272247367403 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.40041987 PBE_energy_eV_per_atom = -6.38348714 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.35109699 PBE_energy_eV_per_atom = -6.33427147 DH_LMP_raw_PBE = 0.04932288 eV/atom DH_LMP_PBE = 0.04932288 eV/atom DH_PBE = 0.04921566 eV/atom Cp_solid_PBE = 2.02688641e-04 eV/atom/K Cp_liquid_PBE = 2.89955915e-04 eV/atom/K Cp_avg_PBE = 2.46322278e-04 eV/atom/K DeltaT_PBE = 0.00 K DH_raw_PBE = 0.04921566 eV/atom MT_PBE = 2376.92679890 K