======================================================================================================= 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: 5.4719106000000002 7.7384478599999991 6.3184161599999999 2.7359553000000001 -7.7384478599999991 7.8980202000000004 10.031836100000000 -2.5794826199999998 -4.7388121200000004 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.391 11.391 11.391 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002 6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002 4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] 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 = -19752.055500 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 20627.324030 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 620.291719 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9974999999999999 ============================== Iteration 1 Current scale = 0.9974999999999999 Pressure = 32105.806100 New scale = 1.0074999999999998 ============================== Iteration 2 Current scale = 1.0074999999999998 Pressure = -54348.931300 Step reduced to 0.005 New scale = 1.0025 ============================== Iteration 3 Current scale = 1.0025 Pressure = -12224.852940 New scale = 0.9974999999999999 ============================== Iteration 4 Current scale = 0.9974999999999999 Pressure = 32105.806100 Step reduced to 0.0025 New scale = 0.9999999999999999 ============================== Iteration 5 Current scale = 0.9999999999999999 Pressure = 8976.731000 New scale = 1.0025 Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0025 ============================== Iteration 1 Current scale = 1.0025 Pressure = 28708.635020 New scale = 1.0125 ============================== Iteration 2 Current scale = 1.0125 Pressure = -54205.351800 Step reduced to 0.005 New scale = 1.0075 ============================== Iteration 3 Current scale = 1.0075 Pressure = -13781.718970 New scale = 1.0025000000000002 ============================== Iteration 4 Current scale = 1.0025000000000002 Pressure = 28708.635020 Step reduced to 0.0025 New scale = 1.0050000000000001 ============================== Iteration 5 Current scale = 1.0050000000000001 Pressure = 8077.086770 New scale = 1.0075 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 18902.341000 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -54432.975900 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = -19548.520360 New scale = 1.0075000000000003 ============================== Iteration 4 Current scale = 1.0075000000000003 Pressure = 18902.339400 Step reduced to 0.0025 New scale = 1.0100000000000002 ============================== Iteration 5 Current scale = 1.0100000000000002 Pressure = 4148.699590 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 6640.92 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6603.0236791604857 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: 1.0100000000000002 ============================== Iteration 1 Current scale = 1.0100000000000002 Pressure = 87275.234500 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 2192.702379 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/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 = 9720.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.2135906904714 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: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 92494.938300 New scale = 1.0300000000000002 ============================== Iteration 2 Current scale = 1.0300000000000002 Pressure = 32448.239600 New scale = 1.0400000000000003 ============================== Iteration 3 Current scale = 1.0400000000000003 Pressure = -11847.376473 Step reduced to 0.005 New scale = 1.0350000000000004 ============================== Iteration 4 Current scale = 1.0350000000000004 Pressure = 13131.440220 Step reduced to 0.0025 New scale = 1.0375000000000003 ============================== Iteration 5 Current scale = 1.0375000000000003 Pressure = -3868.222665 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12767.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12779.789107418297 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1000 ... Using closest available scale or default: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 113133.758700 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = 47109.790300 New scale = 1.0575000000000003 ============================== Iteration 3 Current scale = 1.0575000000000003 Pressure = 26965.602290 New scale = 1.0675000000000003 ============================== Iteration 4 Current scale = 1.0675000000000003 Pressure = -403.026230 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17740.34 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17701.099961136963 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -28140.191570 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -35402.003581 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = -5053.985800 New scale = 1.0525000000000007 ============================== Iteration 4 Current scale = 1.0525000000000007 Pressure = 19125.889720 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 5 Current scale = 1.0550000000000006 Pressure = -1345.763650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 6 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 3600 | 1 | 0 | 1 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17743.50 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17773.602864198179 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -4984.819389 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -9601.295091 Step reduced to 0.005 New scale = 1.0325000000000004 ============================== Iteration 2 Current scale = 1.0325000000000004 Pressure = 43541.280700 Step reduced to 0.0025 New scale = 1.0350000000000004 ============================== Iteration 3 Current scale = 1.0350000000000004 Pressure = 13934.385460 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 4369.326440 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps ['Ta', 'C'] elements: ['Ta', 'C'] counts: [66, 66] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 1000 1500 2000 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 9 folders Wrote phase_pred.csv Label counts: solid = 7 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 3600 | 2 | 0 | 2 4000 | 0 | 1 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3702.03 K Uncertainty = 16713.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3702.0312686899997 16735.491373646604 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 4069.561270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = 9339.376530 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -23751.218320 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 3 Current scale = 1.0425000000000004 Pressure = -22094.450370 New scale = 1.0375000000000005 ============================== Iteration 4 Current scale = 1.0375000000000005 Pressure = 13128.148500 Step reduced to 0.0025 New scale = 1.0400000000000005 ============================== Iteration 5 Current scale = 1.0400000000000005 Pressure = 8146.832730 New scale = 1.0425000000000004 Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -3825.332520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = -18352.864560 Step reduced to 0.005 New scale = 1.0500000000000007 ============================== Iteration 2 Current scale = 1.0500000000000007 Pressure = 14377.652350 Step reduced to 0.0025 New scale = 1.0525000000000007 ============================== Iteration 3 Current scale = 1.0525000000000007 Pressure = -9847.273357 Step reduced to 0.00125 New scale = 1.0512500000000007 ============================== Iteration 4 Current scale = 1.0512500000000007 Pressure = 12181.485900 Step reduced to 0.000625 New scale = 1.0518750000000008 ============================== Iteration 5 Current scale = 1.0518750000000008 Pressure = -5701.106130 Step reduced to 0.0003125 New scale = 1.0515625000000008 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0515625000000008 ============================== Iteration 1 Current scale = 1.0515625000000008 Pressure = 9910.494293 New scale = 1.0615625000000009 ============================== Iteration 2 Current scale = 1.0615625000000009 Pressure = -15084.298089 Step reduced to 0.005 New scale = 1.056562500000001 ============================== Iteration 3 Current scale = 1.056562500000001 Pressure = 9897.752300 Step reduced to 0.0025 New scale = 1.059062500000001 ============================== Iteration 4 Current scale = 1.059062500000001 Pressure = -35246.811420 Step reduced to 0.00125 New scale = 1.057812500000001 ============================== Iteration 5 Current scale = 1.057812500000001 Pressure = 6053.264150 Step reduced to 0.000625 New scale = 1.058437500000001 Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3797.80 K Uncertainty = 105.59 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3797.6201790833388 105.42665667558926 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 0 4 4 4400 0 1 1 current fit 1 3797.6201790833388 105.42665667558926 possibilities: current fit 0 3797.6201790833388 105.42665667558926 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 -10.973445 0.129686 1007.110283 11.447606 3115.182327 -0.00000043 down 1.410e-09 1500/1 -10.900561 0.193335 1501.390895 11.636580 -7155.128886 0.00000061 up 1.840e-08 2000/1 -10.813025 0.256084 1988.681110 11.789685 2085.944095 -0.00000043 down 1.390e-07 2800/1 -10.687930 0.359310 2790.313005 12.053234 5797.280733 -0.00000245 down 2.010e-07 3600/1 -10.519686 0.461869 3586.757275 12.406139 9491.162195 -0.00001284 down 1.180e-07 3600/2 -10.476653 0.471273 3659.787245 12.471017 12372.836369 -0.00000426 down 9.120e-08 3600/3 -10.457253 0.468107 3635.199860 12.558038 6267.765586 -0.00000823 down 2.600e-07 3600/4 -10.520945 0.461550 3584.282250 12.366587 14546.755630 -0.00001584 down 5.110e-08 4000/1 -9.768369 0.511067 3968.819095 14.320633 -3166.136914 0.00001552 up 9.370e-05 4000/2 -9.789852 0.518738 4028.387505 14.318166 -2603.962565 0.00001106 up 7.960e-05 4000/3 -9.777839 0.508638 3949.956575 14.272006 5476.179888 0.00001914 up 1.020e-04 4000/4 -9.763936 0.516949 4014.497295 14.465415 -8237.973925 0.00001089 up 6.990e-05 4400/1 -9.675425 0.562311 4366.768675 14.641993 -1648.190202 0.00001366 up 1.100e-04 500/1 -11.039775 0.063750 495.066146 11.315142 -137.514155 0.00000020 up 2.810e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 9 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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 0 | 4 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3798.07 K Uncertainty = 105.54 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/7a989c34-1209-48c3-b1eb-a18951691154/TaC/Dir_lammps/cost_table.out Collected 66 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 66 Total wall time = 50:21:28 Total seconds = 181288 Total GPU hours = 50.36 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3798.0735799133463 STD_LMP = 105.54018726457424 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.49810549 PBE_energy_eV_per_atom = -10.49709510 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.76354356 PBE_energy_eV_per_atom = -9.70765275 DH_LMP_raw_PBE = 0.73456193 eV/atom DH_LMP_PBE = 0.64966528 eV/atom DH_PBE = 0.70454569 eV/atom Cp_solid_PBE = 1.71920760e-04 eV/atom/K Cp_liquid_PBE = 2.52562500e-04 eV/atom/K Cp_avg_PBE = 2.12241630e-04 eV/atom/K DeltaT_PBE = 400.00 K DH_raw_PBE = 0.78944234 eV/atom MT_PBE = 4118.91547659 K