======================================================================================================= 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 7.2943383100000005 9.1510330499999988 0.0000000000000000 -8.1986252299999993 9.0960186899999993 8.7965239000000004 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.703 12.246 8.797 90.000 90.000 80.588 In UNIT-cell, number of atoms: 8 8 24 total: 40 Inverse Matrix is: -0.0000000000000000 0.0000000000000000 0.11368126902946288 6.4339505456129958E-002 -6.4728642378119441E-002 0.0000000000000000 5.7991909504129413E-002 5.1595553559169616E-002 -0.0000000000000000 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps ['Mg', 'Si', 'O'] elements: ['Mg', 'Si', 'O'] counts: [24, 24, 72] 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 = 23499.698100 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -1634.936170 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 = 11459.602330 New scale = 1.02 ============================== Iteration 2 Current scale = 1.02 Pressure = -11614.421747 Step reduced to 0.005 New scale = 1.0150000000000001 ============================== Iteration 3 Current scale = 1.0150000000000001 Pressure = -117.799243 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 = 22435.488280 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -1516.022734 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 = 15312.158810 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -7530.441480 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = 2014.309320 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 6630.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.5351765599517 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 = 59841.498360 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 53160.363500 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 30737.967000 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = 25323.362200 New scale = 1.0700000000000003 ============================== Iteration 5 Current scale = 1.0700000000000003 Pressure = 8064.780220 New scale = 1.0800000000000003 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 10827.10 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10829.269231243548 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 34746.104000 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 13748.897332 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = 7034.077270 New scale = 1.0600000000000003 ============================== Iteration 4 Current scale = 1.0600000000000003 Pressure = -6394.401390 Step reduced to 0.005 New scale = 1.0550000000000004 ============================== Iteration 5 Current scale = 1.0550000000000004 Pressure = -13495.711790 New scale = 1.0500000000000005 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 10448.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10443.824048310331 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: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -2656.513230 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -10985.413068 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 2488.355140 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = -2796.517649 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: 1.0800000000000003 ============================== Iteration 1 Current scale = 1.0800000000000003 Pressure = 13869.367500 New scale = 1.0900000000000003 ============================== Iteration 2 Current scale = 1.0900000000000003 Pressure = 3542.779750 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0900000000000003 ============================== Iteration 1 Current scale = 1.0900000000000003 Pressure = -7781.559720 Step reduced to 0.005 New scale = 1.0850000000000004 ============================== Iteration 2 Current scale = 1.0850000000000004 Pressure = 1198.306900 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0850000000000004 ============================== Iteration 1 Current scale = 1.0850000000000004 Pressure = -7042.515352 Step reduced to 0.005 New scale = 1.0800000000000005 ============================== Iteration 2 Current scale = 1.0800000000000005 Pressure = 8115.568790 Step reduced to 0.0025 New scale = 1.0825000000000005 ============================== Iteration 3 Current scale = 1.0825000000000005 Pressure = -2970.273590 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 8646.30 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2415.3869889735997 8657.0185356449801 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -657.305192 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 = 1492.974990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -148.973727 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 /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 2501.65 K Uncertainty = 178.72 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2502.7718850056854 181.02294878871615 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 2502.7718850056854 181.02294878871615 possibilities: current fit 0 2502.7718850056854 181.02294878871615 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 21306.062000 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = 24816.939700 New scale = 1.0650000000000006 ============================== Iteration 3 Current scale = 1.0650000000000006 Pressure = 5101.294230 New scale = 1.0750000000000006 ============================== Iteration 4 Current scale = 1.0750000000000006 Pressure = -2022.946404 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = 123.129650 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0750000000000006 ============================== Iteration 1 Current scale = 1.0750000000000006 Pressure = -16021.613930 Step reduced to 0.005 New scale = 1.0700000000000007 ============================== Iteration 2 Current scale = 1.0700000000000007 Pressure = 499.956560 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0700000000000007 ============================== Iteration 1 Current scale = 1.0700000000000007 Pressure = -2230.147240 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: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 2212.489897 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 19630.019900 New scale = 1.0550000000000006 ============================== Iteration 2 Current scale = 1.0550000000000006 Pressure = -14217.665391 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 3 Current scale = 1.0500000000000007 Pressure = 8884.341700 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = -8260.294902 Step reduced to 0.00125 New scale = 1.0512500000000007 ============================== Iteration 5 Current scale = 1.0512500000000007 Pressure = 2466.344720 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0512500000000007 ============================== Iteration 1 Current scale = 1.0512500000000007 Pressure = 7812.774730 New scale = 1.0612500000000007 ============================== Iteration 2 Current scale = 1.0612500000000007 Pressure = 8996.726940 New scale = 1.0712500000000007 ============================== Iteration 3 Current scale = 1.0712500000000007 Pressure = -13695.642679 Step reduced to 0.005 New scale = 1.0662500000000008 ============================== Iteration 4 Current scale = 1.0662500000000008 Pressure = -13635.326791 New scale = 1.061250000000001 ============================== Iteration 5 Current scale = 1.061250000000001 Pressure = 3850.611920 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.061250000000001 ============================== Iteration 1 Current scale = 1.061250000000001 Pressure = -8458.027910 Step reduced to 0.005 New scale = 1.056250000000001 ============================== Iteration 2 Current scale = 1.056250000000001 Pressure = -6767.560294 New scale = 1.0512500000000011 ============================== Iteration 3 Current scale = 1.0512500000000011 Pressure = -1991.911070 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 2499.64 K Uncertainty = 91.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2499.7338397129320 91.090982422292385 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 2499.7338397129320 91.090982422292385 possibilities: current fit 1 2499.2125276487614 91.387114988299800 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 -7.049299 0.127660 991.752695 11.253963 -1350.796239 0.00000046 up 7.110e-09 1500/1 -6.978426 0.196597 1527.304625 11.491041 -1088.596439 -0.00000137 down 6.470e-08 2000/1 -6.869120 0.255568 1985.432860 11.960235 -5850.874890 0.00000077 up 1.150e-07 2000/2 -6.889392 0.255897 1987.987705 11.810101 -3563.718828 0.00000085 up 1.240e-07 2000/3 -6.884120 0.254473 1976.929650 11.855368 -6444.279739 0.00000116 up 8.190e-08 2000/4 -6.865199 0.255716 1986.582995 11.982886 -3476.339859 0.00000216 up 5.700e-09 2400/1 -6.753485 0.309716 2406.095465 12.646315 8912.698355 -0.00000044 down 2.170e-06 2400/2 -6.675852 0.307396 2388.066885 13.638827 18948.554605 0.00000776 up 1.030e-05 2400/3 -6.740423 0.307406 2388.150580 12.895678 8662.749170 0.00000157 up 1.990e-06 2400/4 -6.804754 0.310100 2409.078975 12.165300 -2117.599215 -0.00000364 down 1.040e-07 2400/5 -6.770301 0.313454 2435.129040 12.664867 -4090.837298 0.00000147 up 2.690e-07 2400/6 -6.773000 0.310451 2411.802320 12.446375 -4076.678053 -0.00000215 down 2.820e-07 2400/7 -6.700757 0.308230 2394.545765 13.326256 13443.515485 0.00000558 up 6.900e-06 2400/8 -6.801484 0.312480 2427.565725 12.222828 -6823.404824 -0.00000381 down 1.570e-07 2600/1 -6.631711 0.335763 2608.440370 14.077255 9590.631765 0.00000406 up 1.440e-05 2600/2 -6.651361 0.336565 2614.671755 14.084016 10474.264847 -0.00000105 down 1.790e-06 2600/3 -6.644943 0.333928 2594.186330 14.000918 15660.364815 0.00000079 up 8.320e-06 2600/4 -6.650172 0.333032 2587.224745 13.932752 13097.646245 -0.00000152 down 6.990e-06 2800/1 -6.572427 0.352220 2736.296525 14.410701 4544.552650 0.00000417 up 4.630e-06 2800/2 -6.572597 0.356701 2771.101880 14.575551 8684.255055 0.00000258 up 3.200e-06 2800/3 -6.584354 0.358191 2782.678140 14.421123 3712.560988 0.00000087 up 1.600e-05 2800/4 -6.605851 0.356966 2773.165255 14.284038 5455.485892 -0.00000029 down 1.960e-05 500/1 -7.121105 0.064352 499.929017 11.014194 -688.444136 -0.00000003 down 5.920e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/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 = 2499.39 K Uncertainty = 90.92 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/0ef2aea0-3cf0-4884-95e5-98c589033538/Mg8Si8O24/Dir_lammps/cost_table.out Collected 79 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 79 Total wall time = 25:13:57 Total seconds = 90837 Total GPU hours = 25.23 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2499.3874263008843 STD_LMP = 90.91839608222622 SOLID (PBE present only): lammps_poteng_eV_per_atom = -6.76009577 PBE_energy_eV_per_atom = -6.74823417 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.66059950 PBE_energy_eV_per_atom = -6.64991023 DH_LMP_raw_PBE = 0.09949627 eV/atom DH_LMP_PBE = 0.07957614 eV/atom DH_PBE = 0.07840380 eV/atom Cp_solid_PBE = 2.10200431e-04 eV/atom/K Cp_liquid_PBE = 2.25552604e-04 eV/atom/K Cp_avg_PBE = 2.17876517e-04 eV/atom/K DeltaT_PBE = 91.43 K DH_raw_PBE = 0.09832394 eV/atom MT_PBE = 2462.56590786 K