======================================================================================================= 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 -12.223907040000000 -7.8615569599999997 6.8083052600000000 0.0000000000000000 7.8615569599999988 6.8083052600000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 12.224 10.400 10.400 98.213 90.000 90.000 In UNIT-cell, number of atoms: 3 2 total: 5 Inverse Matrix is: 0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002 0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002 -8.1806904840467431E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 48 32 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps ['O', 'La'] elements: ['O', 'La'] counts: [48, 32] 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 = 8249.111790 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17301.107400 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -5482.344216 New scale = 1.0000000000000002 ============================== Iteration 4 Current scale = 1.0000000000000002 Pressure = 8249.112700 Step reduced to 0.0025 New scale = 1.0025000000000002 ============================== Iteration 5 Current scale = 1.0025000000000002 Pressure = 1136.669768 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 = 23921.616500 New scale = 1.0125000000000002 ============================== Iteration 2 Current scale = 1.0125000000000002 Pressure = -1259.646950 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0125000000000002 ============================== Iteration 1 Current scale = 1.0125000000000002 Pressure = 22643.728990 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 1453.909476 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0225000000000002 ============================== Iteration 1 Current scale = 1.0225000000000002 Pressure = 17560.919450 New scale = 1.0325000000000002 ============================== Iteration 2 Current scale = 1.0325000000000002 Pressure = 4822.967561 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/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 = 6609.91 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6628.0417203428296 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 39970.996830 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 29408.979400 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = 12949.575740 New scale = 1.0625000000000002 ============================== Iteration 4 Current scale = 1.0625000000000002 Pressure = 2955.742450 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2050.41 K Uncertainty = 10783.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2050.4090095999995 10819.011320010070 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1000 ... Using closest available scale or default: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 16638.227821 New scale = 1.0425000000000002 ============================== Iteration 2 Current scale = 1.0425000000000002 Pressure = 8544.567550 New scale = 1.0525000000000002 ============================== Iteration 3 Current scale = 1.0525000000000002 Pressure = -4703.549560 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2400 | 1 | 0 | 1 2800 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2452.14 K Uncertainty = 10429.14 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2452.1437833000000 10450.583405668802 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1100 ... Using scale from current temperature folder: 1.0525000000000002 ============================== Iteration 1 Current scale = 1.0525000000000002 Pressure = -6250.279949 Step reduced to 0.005 New scale = 1.0475000000000003 ============================== Iteration 2 Current scale = 1.0475000000000003 Pressure = -1278.836262 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1200 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -864.761330 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1300 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -2676.207200 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0625000000000002 ============================== Iteration 1 Current scale = 1.0625000000000002 Pressure = 5853.374530 New scale = 1.0725000000000002 ============================== Iteration 2 Current scale = 1.0725000000000002 Pressure = -253.654730 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -3471.919410 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0725000000000002 ============================== Iteration 1 Current scale = 1.0725000000000002 Pressure = -924.340236 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 6 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 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2402.54 K Uncertainty = 9522.24 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2402.5363368000003 9545.4538474692890 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 1621.011109 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 3697.223885 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 2341.626842 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 15 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 6 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 2 | 2 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2411.20 K Uncertainty = 151.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2412.4095401910604 153.38030678267714 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2412.4095401910604 153.38030678267714 possibilities: current fit 0 2412.4095401910604 153.38030678267714 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 2400, 2400, 4 Adaptive temp step = 100 2400 2400, 2400, 4 Adaptive temp step = 100 2400 2800, 2800, 4 Adaptive temp step = 100 2800 2600, 2600, 4 Adaptive temp step = 100 2600 Start running job (temp, id) 2600 1000 ... Using closest available scale or default: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = 5158.303810 New scale = 1.0575000000000003 ============================== Iteration 2 Current scale = 1.0575000000000003 Pressure = 389.152448 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1100 ... Using scale from current temperature folder: 1.0575000000000003 ============================== Iteration 1 Current scale = 1.0575000000000003 Pressure = -7630.355358 Step reduced to 0.005 New scale = 1.0525000000000004 ============================== Iteration 2 Current scale = 1.0525000000000004 Pressure = 377.316210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1200 ... Using scale from current temperature folder: 1.0525000000000004 ============================== Iteration 1 Current scale = 1.0525000000000004 Pressure = 6822.772790 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -3860.886660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2600 1300 ... Using scale from current temperature folder: 1.0625000000000004 ============================== Iteration 1 Current scale = 1.0625000000000004 Pressure = -2237.632810 Converged! Now running full trajectory... Completed! ============================== 2400, 2400, 8 Adaptive temp step = 100 2400 Start running job (temp, id) 2400 1400 ... Using scale from current temperature folder: 1.0475000000000003 ============================== Iteration 1 Current scale = 1.0475000000000003 Pressure = -5674.197576 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 2 Current scale = 1.0425000000000004 Pressure = 12092.192180 Step reduced to 0.0025 New scale = 1.0450000000000004 ============================== Iteration 3 Current scale = 1.0450000000000004 Pressure = 5050.827070 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -6054.818643 Step reduced to 0.00125 New scale = 1.0462500000000003 ============================== Iteration 5 Current scale = 1.0462500000000003 Pressure = -5252.329359 New scale = 1.0450000000000004 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1500 ... Using scale from current temperature folder: 1.0450000000000004 ============================== Iteration 1 Current scale = 1.0450000000000004 Pressure = 5664.023420 New scale = 1.0550000000000004 ============================== Iteration 2 Current scale = 1.0550000000000004 Pressure = -10301.761530 Step reduced to 0.005 New scale = 1.0500000000000005 ============================== Iteration 3 Current scale = 1.0500000000000005 Pressure = -750.252250 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1600 ... Using scale from current temperature folder: 1.0500000000000005 ============================== Iteration 1 Current scale = 1.0500000000000005 Pressure = -6028.309520 Step reduced to 0.005 New scale = 1.0450000000000006 ============================== Iteration 2 Current scale = 1.0450000000000006 Pressure = 2191.762049 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2400 1700 ... Using scale from current temperature folder: 1.0450000000000006 ============================== Iteration 1 Current scale = 1.0450000000000006 Pressure = 2457.818706 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2438.69 K Uncertainty = 45.04 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2438.6840977479173 44.979418601617731 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 6 2 8 2600 0 4 4 2800 0 4 4 current fit 1 2438.6840977479173 44.979418601617731 possibilities: current fit 0 2438.6840977479173 44.979418601617731 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 -8.245874 0.127986 996.368675 17.398089 1178.113867 0.00000004 up 1.310e-08 P1 (1) 1500/1 -8.160332 0.188561 1467.946895 17.898841 2740.179726 0.00000067 up 1.530e-09 P1 (1) 2000/1 -7.995545 0.255655 1990.271770 19.402820 -4146.514270 0.00000381 up 4.090e-07 P1 (1) 2000/2 -8.013014 0.255061 1985.646595 18.838833 9182.238222 0.00000926 up 4.230e-07 P1 (1) 2000/3 -8.044736 0.257515 2004.751520 19.038591 -5722.238346 -0.00000120 down 4.220e-07 P1 (1) 2000/4 -8.003840 0.258323 2011.041940 19.262265 -2185.436029 0.00000378 up 1.720e-07 P1 (1) 2400/1 -7.915858 0.307371 2392.880885 19.903129 1770.487641 0.00000036 up 5.710e-07 P1 (1) 2400/2 -7.898755 0.302949 2358.452690 19.932185 3589.685220 0.00000385 up 4.050e-06 P1 (1) 2400/3 -7.908160 0.309422 2408.845635 20.044455 -1716.316405 0.00000373 up 3.570e-07 P1 (1) 2400/4 -7.892818 0.304009 2366.705415 20.015241 5893.822377 0.00000681 up 8.700e-06 P1 (1) 2400/5 -7.906920 0.306582 2386.738820 19.931019 635.475495 0.00000484 up 7.370e-07 P1 (1) 2400/6 -7.902947 0.311218 2422.828790 20.013427 2447.093946 0.00000358 up 2.400e-06 P1 (1) 2400/7 -7.912874 0.309747 2411.381575 19.927936 771.529600 0.00000552 up 4.580e-07 P1 (1) 2400/8 -7.896803 0.311756 2427.019355 20.145282 -2701.939714 0.00000437 up 1.600e-06 P1 (1) 2600/1 -7.815110 0.331595 2581.465030 20.723810 6866.484985 0.00001082 up 1.590e-05 P1 (1) 2600/2 -7.839125 0.325306 2532.505505 20.378337 6674.937235 0.00000867 up 1.670e-05 P1 (1) 2600/3 -7.810671 0.331509 2580.797280 20.856604 9103.380197 0.00000849 up 2.170e-05 P1 (1) 2600/4 -7.806573 0.335612 2612.734570 21.107845 2695.343636 0.00000619 up 3.130e-05 P1 (1) 2800/1 -7.762892 0.359038 2795.111505 21.307321 7967.668407 0.00000761 up 6.150e-05 P1 (1) 2800/2 -7.749161 0.351422 2735.816310 21.410823 10186.730990 0.00000936 up 5.000e-05 P1 (1) 2800/3 -7.747735 0.362934 2825.440645 21.825429 2449.605237 0.00000356 up 6.170e-05 P1 (1) 2800/4 -7.748150 0.360121 2803.539280 21.855197 5291.878495 0.00000391 up 4.800e-05 P1 (1) 500/1 -8.318163 0.064540 502.440778 16.974884 -1415.280723 0.00000007 up 2.040e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out Collected 23 folders Wrote phase_pred.csv Label counts: solid = 13 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 4 | 0 | 4 2400 | 6 | 2 | 8 2600 | 0 | 4 | 4 2800 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2438.73 K Uncertainty = 45.11 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 70 Total wall time = 15:14:36 Total seconds = 54876 Total GPU hours = 15.24 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 2438.725554523518 STD_LMP = 45.11046300861949 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.89599031 PBE_energy_eV_per_atom = -7.88303773 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.84346646 PBE_energy_eV_per_atom = -7.83219467 DH_LMP_raw_PBE = 0.05252385 eV/atom DH_LMP_PBE = 0.01439932 eV/atom DH_PBE = 0.01271852 eV/atom Cp_solid_PBE = 2.25170321e-04 eV/atom/K Cp_liquid_PBE = 3.46697656e-04 eV/atom/K Cp_avg_PBE = 2.85933988e-04 eV/atom/K DeltaT_PBE = 133.33 K DH_raw_PBE = 0.05084306 eV/atom MT_PBE = 2154.05883390 K