======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 -10.384714499999999 7.9723232099999990 8.2850855699999997 0.0000000000000000 7.9723262400000001 -8.2850855699999997 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.385 11.498 11.498 92.204 90.000 90.000 In UNIT-cell, number of atoms: 2 2 total: 4 Inverse Matrix is: 0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002 0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002 -9.6295377210418281E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 60 60 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 11869.985010 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -27206.320200 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -7821.208750 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 11869.985010 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 2037.253089 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0025000000000002 ============================== Iteration 1 Current scale = 1.0025000000000002 Pressure = 20308.074200 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -19286.394600 Step reduced to 0.005 New scale = 1.0075000000000003 ============================== Iteration 3 Current scale = 1.0075000000000003 Pressure = -304.626417 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 98210.054600 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 61729.937800 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 38917.044000 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 32411.935700 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = 12445.135770 New scale = 1.0575000000000003 Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 25933.178490 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = 10506.708440 New scale = 1.0775000000000003 ============================== Iteration 3 Current scale = 1.0775000000000003 Pressure = 4724.344920 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7577.78 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7627.0072968378327 500 1 0 1 1000 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1250.0000000000000 K 1250, 1250, 1 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1000 ... Using closest available scale or default: 1.0075000000000003 ============================== Iteration 1 Current scale = 1.0075000000000003 Pressure = 79110.426600 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = 52546.030300 New scale = 1.0275000000000003 ============================== Iteration 3 Current scale = 1.0275000000000003 Pressure = 29264.462900 New scale = 1.0375000000000003 ============================== Iteration 4 Current scale = 1.0375000000000003 Pressure = 10997.712700 New scale = 1.0475000000000003 ============================== Iteration 5 Current scale = 1.0475000000000003 Pressure = -2364.313077 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.99 K Uncertainty = 7329.93 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7329.0711539779140 500 1 0 1 1000 1 0 1 1250 1 0 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1375.0000000000000 K 1375, 1375, 1 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 8441.330730 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -1919.020650 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 0 | 1 1375 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1274.68 K Uncertainty = 7339.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7348.2683800983441 500 1 0 1 1000 1 0 1 1250 1 0 1 1375 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K 1250, 1250, 4 Adaptive temp step = 100 1250 Start running job (temp, id) 1250 1100 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2456.057930 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 2343.529622 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 14876.186600 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = -4956.184150 Converged! Now running full trajectory... Completed! ============================== 1375, 1375, 4 Adaptive temp step = 100 1375 Start running job (temp, id) 1375 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = 7442.963260 New scale = 1.0675000000000003 ============================== Iteration 2 Current scale = 1.0675000000000003 Pressure = -14277.835020 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 3 Current scale = 1.0625000000000004 Pressure = -6291.952950 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = -397.594000 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -1069.488397 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = 2562.457886 Converged! Now running full trajectory... Completed! ============================== Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1075.13 K Uncertainty = 219.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1075.0866074110027 220.41567677247500 500 1 0 1 1000 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -75805.528900 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -73282.615300 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -63950.403300 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -55212.501000 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -47433.079400 New scale = 1.0325000000000009 Now running full trajectory... /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps ['Ga', 'N'] elements: ['Ga', 'N'] counts: [60, 60] solid atom IDs: 1:120 liquid atom IDs: 121:240 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/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1075.00 K Uncertainty = 220.98 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1073.8704223905420 220.92426939409998 500 1 0 1 1000 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 1 MD duplicate(s) at 1125.0000000000000 K 1125, 1125, 1 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1000 ... Using closest available scale or default: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -75809.049900 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = -73300.842800 New scale = 1.0475000000000005 ============================== Iteration 3 Current scale = 1.0475000000000005 Pressure = -63957.133700 New scale = 1.0425000000000006 ============================== Iteration 4 Current scale = 1.0425000000000006 Pressure = -55078.328300 New scale = 1.0375000000000008 ============================== Iteration 5 Current scale = 1.0375000000000008 Pressure = -47445.997300 New scale = 1.0325000000000009 Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 1 Adaptive temp step = 100 1125 Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 1 | 0 | 1 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1168.80 K Uncertainty = 121.12 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1169.0638801934310 121.37903409568358 500 1 0 1 1000 1 0 1 1125 1 0 1 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K next job: 4 MD duplicate(s) at 1375.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 4 MD duplicate(s) at 1250.0000000000000 K 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.0325000000000009 ============================== Iteration 1 Current scale = 1.0325000000000009 Pressure = -20366.269150 Step reduced to 0.005 New scale = 1.027500000000001 ============================== Iteration 2 Current scale = 1.027500000000001 Pressure = -11480.675020 New scale = 1.022500000000001 ============================== Iteration 3 Current scale = 1.022500000000001 Pressure = 434.531614 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.022500000000001 ============================== Iteration 1 Current scale = 1.022500000000001 Pressure = 1976.592815 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.022500000000001 ============================== Iteration 1 Current scale = 1.022500000000001 Pressure = 2384.538598 Converged! Now running full trajectory... Completed! ============================== 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.93 K Uncertainty = 33.35 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1224.8768442866151 33.431863660598943 500 1 0 1 1000 1 0 1 1125 4 0 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1224.8768442866151 33.431863660598943 possibilities: current fit 0 1224.8768442866151 33.431863660598943 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg ------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ --- 1000/1 -6.013179 0.129960 1009.617780 11.950343 -957.641581 0.00000059 up 3.390e-09 1125/1 -5.967188 0.146590 1138.813555 11.997848 3586.782391 -0.00000799 down 5.500e-09 1125/2 -5.936639 0.143756 1116.797361 11.986520 11107.889309 -0.00000362 down 9.690e-09 1125/3 -5.940600 0.144884 1125.558630 11.931871 17068.532100 -0.00000194 down 2.930e-08 1125/4 -5.937012 0.144191 1120.176865 11.909310 20303.175700 -0.00000269 down 5.070e-08 1250/1 -5.731695 0.163290 1268.554980 12.569075 3281.725108 -0.00001494 down 3.770e-07 1250/2 -5.651914 0.161121 1251.698410 13.440569 -3900.299458 -0.00000522 down 1.300e-05 1250/3 -5.562374 0.159950 1242.603075 14.286332 -4208.335806 -0.00000113 down 9.030e-06 1250/4 -5.583953 0.161107 1251.594900 14.116934 -1402.228019 0.00000003 up 1.440e-05 1375/1 -5.580859 0.177316 1377.513440 14.254770 -8118.585335 -0.00000663 down 1.200e-05 1375/2 -5.598702 0.175100 1360.302480 14.085271 -4637.570493 -0.00000477 down 4.980e-06 1375/3 -5.525040 0.175115 1360.415650 14.651637 -4823.138670 0.00000110 up 1.560e-05 1375/4 -5.575809 0.176913 1374.387430 14.056127 -3743.904300 -0.00000292 down 2.070e-05 1500/1 -5.566280 0.194861 1513.818470 14.241912 -2545.498323 -0.00000256 down 1.750e-05 2000/1 -5.339220 0.253916 1972.599575 16.283751 28274.331745 0.00001452 up 8.530e-05 500/1 -6.081471 0.063579 493.925706 11.802065 -513.207821 0.00000036 up 1.700e-09 ====================================================================================================================================================== Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.csv Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 7 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 4 | 0 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1224.89 K Uncertainty = 33.41 K ==================================== Wrote /projects/bhin/hqj/sluschi_auto/4323b482-30f1-4268-8066-841737b01685/Ga2N2/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 59 Total wall time = 44:12:08 Total seconds = 159128 Total GPU hours = 44.20 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1224.8899554908473 STD_LMP = 33.408824391398724 SOLID (PBE present only): lammps_poteng_eV_per_atom = -5.90033725 PBE_energy_eV_per_atom = -5.79660041 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -5.59674333 PBE_energy_eV_per_atom = -5.45401359 DH_LMP_raw_PBE = 0.30359392 eV/atom DH_LMP_PBE = 0.26558769 eV/atom DH_PBE = 0.30458059 eV/atom Cp_solid_PBE = 3.70009588e-04 eV/atom/K Cp_liquid_PBE = 3.90114970e-04 eV/atom/K Cp_avg_PBE = 3.80062279e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.34258682 eV/atom MT_PBE = 1404.72516258 K