======================================================================================================= 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 -9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 9.4257320000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.426 9.426 9.426 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 16 32 total: 64 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10609255599459012 0.0000000000000000 0.10609255599459012 -0.0000000000000000 -0.10609255599459012 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 16 16 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps ['C', 'N', 'Lu'] elements: ['C', 'N', 'Lu'] counts: [16, 16, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 26096.536200 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -13607.490600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 5132.790413 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -4323.605110 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 37755.338600 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -1622.802334 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0175 ============================== Iteration 1 Current scale = 1.0175 Pressure = 37949.904900 New scale = 1.0275 ============================== Iteration 2 Current scale = 1.0275 Pressure = 12291.995685 New scale = 1.0375 ============================== Iteration 3 Current scale = 1.0375 Pressure = -19640.797870 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 4 Current scale = 1.0325000000000002 Pressure = -6514.076280 New scale = 1.0275000000000003 ============================== Iteration 5 Current scale = 1.0275000000000003 Pressure = 6157.575770 Step reduced to 0.0025 New scale = 1.0300000000000002 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 27145.103300 New scale = 1.0400000000000003 ============================== Iteration 2 Current scale = 1.0400000000000003 Pressure = 7597.472838 New scale = 1.0500000000000003 ============================== Iteration 3 Current scale = 1.0500000000000003 Pressure = -8120.656967 Step reduced to 0.005 New scale = 1.0450000000000004 ============================== Iteration 4 Current scale = 1.0450000000000004 Pressure = 17407.210320 Step reduced to 0.0025 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = -11610.430590 Step reduced to 0.00125 New scale = 1.0462500000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/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 = 6601.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6625.0400905083907 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: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 27252.358000 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 18708.480130 New scale = 1.0662500000000004 ============================== Iteration 3 Current scale = 1.0662500000000004 Pressure = 7478.413082 New scale = 1.0762500000000004 ============================== Iteration 4 Current scale = 1.0762500000000004 Pressure = -6879.646390 Step reduced to 0.005 New scale = 1.0712500000000005 ============================== Iteration 5 Current scale = 1.0712500000000005 Pressure = 3733.064230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 0 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9734.51 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.5959496973846 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1000 ... Using closest available scale or default: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = 18504.249090 New scale = 1.0812500000000005 ============================== Iteration 2 Current scale = 1.0812500000000005 Pressure = 11553.943000 New scale = 1.0912500000000005 ============================== Iteration 3 Current scale = 1.0912500000000005 Pressure = 167.300390 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14268.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14267.499914893811 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0912500000000005 ============================== Iteration 1 Current scale = 1.0912500000000005 Pressure = -17734.291880 Step reduced to 0.005 New scale = 1.0862500000000006 ============================== Iteration 2 Current scale = 1.0862500000000006 Pressure = 7791.960440 Step reduced to 0.0025 New scale = 1.0887500000000006 ============================== Iteration 3 Current scale = 1.0887500000000006 Pressure = -12185.921340 Step reduced to 0.00125 New scale = 1.0875000000000006 ============================== Iteration 4 Current scale = 1.0875000000000006 Pressure = -12773.181778 New scale = 1.0862500000000006 ============================== Iteration 5 Current scale = 1.0862500000000006 Pressure = -9785.261870 New scale = 1.0850000000000006 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14406.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14385.839106608806 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -4158.604220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -3450.904605 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0712500000000005 ============================== Iteration 1 Current scale = 1.0712500000000005 Pressure = -3381.508510 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = -1203.764840 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = -1266.903060 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0850000000000006 ============================== Iteration 1 Current scale = 1.0850000000000006 Pressure = 5811.558812 New scale = 1.0950000000000006 ============================== Iteration 2 Current scale = 1.0950000000000006 Pressure = -16147.532850 Step reduced to 0.005 New scale = 1.0900000000000007 ============================== Iteration 3 Current scale = 1.0900000000000007 Pressure = -10550.774790 New scale = 1.0850000000000009 ============================== Iteration 4 Current scale = 1.0850000000000009 Pressure = 1935.832948 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.86 K Uncertainty = 308.85 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2874.1955834382070 308.76260012441526 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 25497.995000 New scale = 1.0562500000000004 ============================== Iteration 2 Current scale = 1.0562500000000004 Pressure = 4789.798930 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 1 Adaptive temp step = 100 2400 Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 6 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 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2873.91 K Uncertainty = 185.11 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.7741101854758 185.26293078835036 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 3 1 4 3200 0 4 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = -2733.271640 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0562500000000004 ============================== Iteration 1 Current scale = 1.0562500000000004 Pressure = 11247.229090 New scale = 1.0662500000000004 ============================== Iteration 2 Current scale = 1.0662500000000004 Pressure = -5487.727854 Step reduced to 0.005 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = 5932.593870 Step reduced to 0.0025 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = -3130.789058 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -5716.868020 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = 14780.970060 Step reduced to 0.0025 New scale = 1.0612500000000005 ============================== Iteration 3 Current scale = 1.0612500000000005 Pressure = -6274.746520 Step reduced to 0.00125 New scale = 1.0600000000000005 ============================== Iteration 4 Current scale = 1.0600000000000005 Pressure = 1215.930220 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2879.41 K Uncertainty = 114.87 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2879.5589743766714 115.08133402840164 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 4 0 4 2800 3 1 4 3200 0 4 4 3600 0 1 1 current fit 1 2879.5589743766714 115.08133402840164 possibilities: current fit 0 2879.5589743766714 115.08133402840164 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 -7.501475 0.129313 1008.286108 14.912635 2609.690699 -0.00000056 down 1.400e-09 1500/1 -7.446325 0.192524 1501.158160 15.468963 999.774014 -0.00000120 down 5.110e-08 2000/1 -7.386649 0.256650 2001.167730 15.561681 5915.769023 -0.00000868 down 7.040e-08 2400/1 -7.218089 0.304528 2374.477990 16.881432 -7400.867955 -0.00000186 down 1.180e-07 2400/2 -7.235463 0.310321 2419.653630 16.912161 -13135.905880 -0.00001618 down 5.350e-08 2400/3 -7.235705 0.306265 2388.023755 16.379059 1883.249791 -0.00000992 down 1.730e-08 2400/4 -7.211410 0.306909 2393.044775 16.872889 -8990.698995 -0.00001300 down 4.520e-07 2800/1 -7.142151 0.353515 2756.442625 17.149786 -3941.740709 -0.00000859 down 7.710e-08 2800/2 -7.107143 0.356488 2779.628665 17.583720 -15546.140195 -0.00002314 down 6.410e-08 2800/3 -7.181322 0.361338 2817.444125 17.056278 -8082.511189 -0.00001540 down 3.600e-07 2800/4 -7.061771 0.359406 2802.379930 17.817795 -6151.813520 -0.00000312 down 4.090e-06 3200/1 -6.842432 0.408171 3182.613705 18.895668 12293.441061 0.00001234 up 1.980e-05 3200/2 -6.909039 0.412528 3216.588025 18.633439 1857.698155 0.00000799 up 1.530e-05 3200/3 -6.836282 0.404598 3154.756620 18.558771 16727.439005 0.00001780 up 3.950e-05 3200/4 -6.862990 0.412001 3212.475655 18.537854 4746.695769 0.00000521 up 9.990e-06 3600/1 -6.753635 0.454409 3543.139275 19.296122 11122.596075 0.00000925 up 6.810e-05 500/1 -7.556540 0.063341 493.884105 14.425677 2118.739725 0.00000007 up 1.270e-08 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 11 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 4 | 0 | 4 2800 | 3 | 1 | 4 3200 | 0 | 4 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2878.78 K Uncertainty = 114.91 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/f3d6d7f3-113e-46a0-a4ac-f298b11a97a5/C16N16Lu32/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 66 Total wall time = 7:23:14 Total seconds = 26594 Total GPU hours = 7.39 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2878.780764560583 STD_LMP = 114.90608213522472 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.19167681 PBE_energy_eV_per_atom = -7.13777230 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.89813161 PBE_energy_eV_per_atom = -6.86350907 DH_LMP_raw_PBE = 0.29354520 eV/atom DH_LMP_PBE = 0.14584182 eV/atom DH_PBE = 0.12655986 eV/atom Cp_solid_PBE = 1.79500630e-04 eV/atom/K Cp_liquid_PBE = 3.76825586e-04 eV/atom/K Cp_avg_PBE = 2.69250945e-04 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.27426323 eV/atom MT_PBE = 2498.17281354 K