======================================================================================================= 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: -11.407832180000000 -1.6449827100000001 2.8055663500000003 0.99200171999999931 -9.8698962600000009 -5.6113776600000005 3.9679130799999989 -6.5799308400000003 8.4171277300000007 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.862 11.397 11.397 80.406 94.593 94.592 In UNIT-cell, number of atoms: 2 1 1 total: 4 Inverse Matrix is: -7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002 -2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002 2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002 In SUPER-cell, number of atoms: 60 30 30 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] 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 = -8725.446620 Step reduced to 0.005 New scale = 0.995 ============================== Iteration 2 Current scale = 0.995 Pressure = 21123.965500 Step reduced to 0.0025 New scale = 0.9974999999999999 ============================== Iteration 3 Current scale = 0.9974999999999999 Pressure = 5789.595181 New scale = 0.9999999999999999 ============================== Iteration 4 Current scale = 0.9999999999999999 Pressure = -8725.446620 Step reduced to 0.00125 New scale = 0.9987499999999999 ============================== Iteration 5 Current scale = 0.9987499999999999 Pressure = -1539.415838 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 0.9987499999999999 ============================== Iteration 1 Current scale = 0.9987499999999999 Pressure = 27016.127700 New scale = 1.0087499999999998 ============================== Iteration 2 Current scale = 1.0087499999999998 Pressure = -32498.579200 Step reduced to 0.005 New scale = 1.00375 ============================== Iteration 3 Current scale = 1.00375 Pressure = -4187.979935 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.00375 ============================== Iteration 1 Current scale = 1.00375 Pressure = 25556.223500 New scale = 1.01375 ============================== Iteration 2 Current scale = 1.01375 Pressure = -30063.725200 Step reduced to 0.005 New scale = 1.00875 ============================== Iteration 3 Current scale = 1.00875 Pressure = -4289.369050 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.00875 ============================== Iteration 1 Current scale = 1.00875 Pressure = 27498.239700 New scale = 1.01875 ============================== Iteration 2 Current scale = 1.01875 Pressure = -25356.755300 Step reduced to 0.005 New scale = 1.0137500000000002 ============================== Iteration 3 Current scale = 1.0137500000000002 Pressure = -838.440106 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 6627.02 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6620.8513350689236 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: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 43633.816000 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -1973.439430 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 9731.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.6728394694546 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: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 92787.826900 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = 47120.461200 New scale = 1.0437500000000002 ============================== Iteration 3 Current scale = 1.0437500000000002 Pressure = 15197.552860 New scale = 1.0537500000000002 ============================== Iteration 4 Current scale = 1.0537500000000002 Pressure = -15161.826190 Step reduced to 0.005 New scale = 1.0487500000000003 ============================== Iteration 5 Current scale = 1.0487500000000003 Pressure = 110.796075 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 12767.69 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12781.427716136501 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: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 68326.262000 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = 53184.872200 New scale = 1.0687500000000003 ============================== Iteration 3 Current scale = 1.0687500000000003 Pressure = 1808.647040 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 17711.73 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17698.193712959306 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: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -4612.415058 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.out Collected 8 folders Wrote phase_pred.csv Label counts: solid = 7 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 4000 | 1 | 0 | 1 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4146.51 K Uncertainty = 16703.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4146.5076458124995 16679.448727976691 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 4000, 4000, 4 Adaptive temp step = 100 4000 Start running job (temp, id) 4000 1100 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = -19184.565203 Step reduced to 0.005 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -13333.312091 New scale = 1.0587500000000005 ============================== Iteration 3 Current scale = 1.0587500000000005 Pressure = 28397.003400 Step reduced to 0.0025 New scale = 1.0612500000000005 ============================== Iteration 4 Current scale = 1.0612500000000005 Pressure = 13487.193680 New scale = 1.0637500000000004 ============================== Iteration 5 Current scale = 1.0637500000000004 Pressure = 18496.905400 New scale = 1.0662500000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1200 ... Using scale from current temperature folder: 1.0662500000000004 ============================== Iteration 1 Current scale = 1.0662500000000004 Pressure = 5435.673352 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = -28305.004400 Step reduced to 0.005 New scale = 1.0712500000000005 ============================== Iteration 3 Current scale = 1.0712500000000005 Pressure = -5791.337180 New scale = 1.0662500000000006 ============================== Iteration 4 Current scale = 1.0662500000000006 Pressure = -3007.512810 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4000 1300 ... Using scale from current temperature folder: 1.0662500000000006 ============================== Iteration 1 Current scale = 1.0662500000000006 Pressure = 4579.289370 Converged! Now running full trajectory... Completed! ============================== 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1100 ... Using scale from current temperature folder: 1.0687500000000003 ============================== Iteration 1 Current scale = 1.0687500000000003 Pressure = 25318.507500 New scale = 1.0787500000000003 ============================== Iteration 2 Current scale = 1.0787500000000003 Pressure = 13544.904380 New scale = 1.0887500000000003 ============================== Iteration 3 Current scale = 1.0887500000000003 Pressure = -1456.914680 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0887500000000003 ============================== Iteration 1 Current scale = 1.0887500000000003 Pressure = -6050.566331 Step reduced to 0.005 New scale = 1.0837500000000004 ============================== Iteration 2 Current scale = 1.0837500000000004 Pressure = -3424.953487 Converged! Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps ['Zr', 'C', 'N'] elements: ['Zr', 'C', 'N'] counts: [60, 30, 30] 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/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 4 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 | 2 | 2 | 4 4400 | 0 | 2 | 2 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4015.58 K Uncertainty = 17287.81 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4015.5766781719999 17250.270643584685 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 2 2 4 4400 0 2 2 === 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 next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 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: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = -2722.440580 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 4975.050530 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0487500000000003 ============================== Iteration 1 Current scale = 1.0487500000000003 Pressure = 11419.896909 New scale = 1.0587500000000003 ============================== Iteration 2 Current scale = 1.0587500000000003 Pressure = -32737.782790 Step reduced to 0.005 New scale = 1.0537500000000004 ============================== Iteration 3 Current scale = 1.0537500000000004 Pressure = 496.672730 Converged! Now running full trajectory... Completed! ============================== 4000, 4000, 4 Adaptive temp step = 100 4000 4000, 4000, 4 Adaptive temp step = 100 4000 4400, 4400, 4 Adaptive temp step = 100 4400 Start running job (temp, id) 4400 1200 ... Using scale from current temperature folder: 1.0837500000000004 ============================== Iteration 1 Current scale = 1.0837500000000004 Pressure = -4745.455167 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 4400 1300 ... Using scale from current temperature folder: 1.0837500000000004 ============================== Iteration 1 Current scale = 1.0837500000000004 Pressure = -3354.876453 Converged! Now running full trajectory... Completed! ============================== 3600, 3600, 4 Adaptive temp step = 100 3600 4000, 4000, 4 Adaptive temp step = 100 4000 Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.83 K Uncertainty = 145.44 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 4007.0740511340373 143.88746608805687 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 2 2 4 4400 0 4 4 current fit 1 4007.0740511340373 143.88746608805687 possibilities: current fit 0 4007.0740511340373 143.88746608805687 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -9.835761 0.128980 1002.004987 12.984577 -1003.865246 -0.00000023 down 1.800e-08 1500/1 -9.762634 0.189189 1469.753330 13.185669 381.098593 0.00000107 up 1.850e-08 2000/1 -9.689244 0.253803 1971.719035 13.369992 2704.700560 0.00000074 up 2.920e-08 2800/1 -9.528624 0.356237 2767.504235 13.833055 295.405897 0.00000146 up 2.520e-08 3600/1 -9.343253 0.466199 3621.760650 14.301422 11844.897667 -0.00000930 down 1.540e-07 3600/2 -9.277692 0.455196 3536.286315 14.559207 3176.443725 -0.00000520 down 7.450e-08 3600/3 -9.308832 0.466776 3626.242960 14.521464 -1579.783375 -0.00001052 down 1.500e-07 3600/4 -9.276646 0.466176 3621.582500 14.636384 -6123.081611 -0.00001697 down 2.970e-07 4000/1 -9.082182 0.517882 4023.270490 15.356232 -5145.108398 -0.00001388 down 3.240e-07 4000/2 -9.019327 0.520604 4044.417995 15.504925 -2213.372994 0.00000081 up 1.090e-06 4000/3 -8.652470 0.510706 3967.523895 16.858295 9354.853409 0.00002257 up 9.730e-05 4000/4 -8.980022 0.508782 3952.577155 15.596597 3201.161464 0.00000364 up 3.420e-06 4400/1 -8.539900 0.567549 4409.120085 17.409157 12138.511985 0.00002074 up 1.180e-04 4400/2 -8.528237 0.566183 4398.508205 17.616383 8126.254305 0.00001191 up 9.170e-05 4400/3 -8.544249 0.564304 4383.908605 17.566056 4502.170695 0.00001396 up 1.740e-04 4400/4 -8.550843 0.567417 4408.092880 17.585307 5647.183005 0.00000975 up 1.250e-04 500/1 -9.900413 0.064655 502.284223 12.787763 -279.654339 -0.00000020 down 1.480e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 2 | 2 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 4007.82 K Uncertainty = 144.54 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/cost_table.out Collected 62 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 62 Total wall time = 45:51:14 Total seconds = 165074 Total GPU hours = 45.85 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 4007.8152335602217 STD_LMP = 144.54018822066476 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.22847806 PBE_energy_eV_per_atom = -9.29617644 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.61309368 PBE_energy_eV_per_atom = -8.70810841 DH_LMP_raw_PBE = 0.61538437 eV/atom DH_LMP_PBE = 0.43673324 eV/atom DH_PBE = 0.40941689 eV/atom Cp_solid_PBE = 2.23313920e-04 eV/atom/K Cp_liquid_PBE = 5.95552604e-04 eV/atom/K Cp_avg_PBE = 3.34970879e-04 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.58806803 eV/atom MT_PBE = 3757.13848851 K