======================================================================================================= 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 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678952E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] 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 = 33617.364300 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -8777.227117 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 10307.626744 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = 1449.865372 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0075 ============================== Iteration 1 Current scale = 1.0075 Pressure = 31092.599250 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = -12844.304509 Step reduced to 0.005 New scale = 1.0125000000000002 ============================== Iteration 3 Current scale = 1.0125000000000002 Pressure = 7211.357070 Step reduced to 0.0025 New scale = 1.0150000000000001 ============================== Iteration 4 Current scale = 1.0150000000000001 Pressure = -5995.108830 Step reduced to 0.00125 New scale = 1.0137500000000002 ============================== Iteration 5 Current scale = 1.0137500000000002 Pressure = 2686.214067 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0137500000000002 ============================== Iteration 1 Current scale = 1.0137500000000002 Pressure = 35148.602500 New scale = 1.0237500000000002 ============================== Iteration 2 Current scale = 1.0237500000000002 Pressure = -2062.801384 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0237500000000002 ============================== Iteration 1 Current scale = 1.0237500000000002 Pressure = 21839.271550 New scale = 1.0337500000000002 ============================== Iteration 2 Current scale = 1.0337500000000002 Pressure = -8878.169254 Step reduced to 0.005 New scale = 1.0287500000000003 ============================== Iteration 3 Current scale = 1.0287500000000003 Pressure = 11777.030050 Step reduced to 0.0025 New scale = 1.0312500000000002 ============================== Iteration 4 Current scale = 1.0312500000000002 Pressure = 803.495780 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/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 = 6635.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6617.2971127299024 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: 1.0312500000000002 ============================== Iteration 1 Current scale = 1.0312500000000002 Pressure = 45689.622700 New scale = 1.0412500000000002 ============================== Iteration 2 Current scale = 1.0412500000000002 Pressure = 4099.505620 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/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 = 9724.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9731.7536934076343 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: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 52068.604600 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 29150.091700 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = 4897.557810 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14283.63 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14275.122445498429 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1000 ... Using closest available scale or default: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 31031.697100 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = 6482.268483 New scale = 1.0612500000000002 ============================== Iteration 3 Current scale = 1.0612500000000002 Pressure = -7846.402470 Step reduced to 0.005 New scale = 1.0562500000000004 ============================== Iteration 4 Current scale = 1.0562500000000004 Pressure = -9115.125776 New scale = 1.0512500000000005 ============================== Iteration 5 Current scale = 1.0512500000000005 Pressure = 6005.969980 Step reduced to 0.0025 New scale = 1.0537500000000004 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 7 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2889.21 K Uncertainty = 14394.71 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2889.2136659999996 14385.226187109865 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 Start running job (temp, id) 2800 1100 ... Using scale from current temperature folder: 1.0412500000000002 ============================== Iteration 1 Current scale = 1.0412500000000002 Pressure = 17024.682250 New scale = 1.0512500000000002 ============================== Iteration 2 Current scale = 1.0512500000000002 Pressure = -10871.906500 Step reduced to 0.005 New scale = 1.0462500000000003 ============================== Iteration 3 Current scale = 1.0462500000000003 Pressure = -6070.054370 New scale = 1.0412500000000005 ============================== Iteration 4 Current scale = 1.0412500000000005 Pressure = 8174.667010 Step reduced to 0.0025 New scale = 1.0437500000000004 ============================== Iteration 5 Current scale = 1.0437500000000004 Pressure = 5795.783280 New scale = 1.0462500000000003 Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1200 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = -2754.951310 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2800 1300 ... Using scale from current temperature folder: 1.0462500000000003 ============================== Iteration 1 Current scale = 1.0462500000000003 Pressure = 2222.365960 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = -669.420290 Converged! Now running full trajectory... /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] 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 /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 10 folders Wrote phase_pred.csv Label counts: solid = 8 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 | 4 | 0 | 4 3200 | 0 | 1 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2872.24 K Uncertainty = 9904.01 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2872.2414277833891 9883.4418926408034 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 0 1 1 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Start running job (temp, id) 3200 1100 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 873.109700 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1200 ... Using scale from current temperature folder: 1.0537500000000004 ============================== Iteration 1 Current scale = 1.0537500000000004 Pressure = 12697.044750 New scale = 1.0637500000000004 ============================== Iteration 2 Current scale = 1.0637500000000004 Pressure = -4944.556500 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3200 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = -7875.919376 Step reduced to 0.005 New scale = 1.0587500000000005 ============================== Iteration 2 Current scale = 1.0587500000000005 Pressure = 585.784010 Converged! Now running full trajectory... Completed! ============================== 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 13 folders Wrote phase_pred.csv Label counts: solid = 9 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3186.26 K Uncertainty = 10616.96 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3186.2592651790419 10614.710335819687 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K 2800, 2800, 4 Adaptive temp step = 100 2800 3200, 3200, 4 Adaptive temp step = 100 3200 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Start running job (temp, id) 3600 1100 ... Using scale from current temperature folder: 1.0612500000000002 ============================== Iteration 1 Current scale = 1.0612500000000002 Pressure = 18368.845390 New scale = 1.0712500000000003 ============================== Iteration 2 Current scale = 1.0712500000000003 Pressure = 10195.077140 New scale = 1.0812500000000003 ============================== Iteration 3 Current scale = 1.0812500000000003 Pressure = -4143.081210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1200 ... Using scale from current temperature folder: 1.0812500000000003 ============================== Iteration 1 Current scale = 1.0812500000000003 Pressure = -1580.278080 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 3600 1300 ... Using scale from current temperature folder: 1.0812500000000003 ============================== Iteration 1 Current scale = 1.0812500000000003 Pressure = -8982.598950 Step reduced to 0.005 New scale = 1.0762500000000004 ============================== Iteration 2 Current scale = 1.0762500000000004 Pressure = 9034.792700 Step reduced to 0.0025 New scale = 1.0787500000000003 ============================== Iteration 3 Current scale = 1.0787500000000003 Pressure = 11107.632900 New scale = 1.0812500000000003 ============================== Iteration 4 Current scale = 1.0812500000000003 Pressure = 3139.665950 Converged! Now running full trajectory... Completed! ============================== 3200, 3200, 4 Adaptive temp step = 100 3200 3600, 3600, 4 Adaptive temp step = 100 3600 Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.03 K Uncertainty = 115.27 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3117.6373188164621 116.21170096729236 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 4 0 4 3200 1 3 4 3600 0 4 4 current fit 1 3117.6373188164621 116.21170096729236 possibilities: current fit 0 3117.6373188164621 116.21170096729236 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 -9.325500 0.130012 1010.495719 12.120519 4257.832872 -0.00000098 down 5.600e-08 P1 (1) 1500/1 -9.252278 0.194942 1515.147830 12.374124 2206.929810 -0.00000155 down 4.200e-08 2000/1 -9.159442 0.258485 2009.031200 12.640610 2620.781145 -0.00000139 down 2.010e-07 P1 (1) 2800/1 -8.953443 0.359578 2794.752925 13.514331 1737.536360 0.00000761 up 2.940e-07 P1 (1) 2800/2 -8.965874 0.356690 2772.311595 13.396473 -1770.149588 0.00000315 up 2.700e-07 P1 (1) 2800/3 -8.950155 0.353101 2744.410285 13.472414 -2084.065877 0.00000388 up 1.940e-07 P1 (1) 2800/4 -8.969663 0.358703 2787.954515 13.361978 6903.160262 0.00000129 up 3.660e-07 P1 (1) 3200/1 -8.810069 0.405267 3149.862205 14.132740 22557.109495 0.00001379 up 5.990e-06 P1 (1) 3200/2 -8.848701 0.412896 3209.161590 13.914270 6689.271890 0.00000548 up 1.490e-07 P1 (1) 3200/3 -8.802384 0.407124 3164.296940 14.237608 31322.873110 0.00000614 up 1.740e-05 P1 (1) 3200/4 -8.802958 0.409271 3180.986360 14.410879 26704.585940 0.00001113 up 1.720e-05 P1 (1) 3600/1 -8.702334 0.465979 3621.738700 15.340018 25419.498050 0.00000507 up 3.870e-05 P1 (1) 3600/2 -8.678546 0.460376 3578.192605 16.015567 13727.929705 0.00000327 up 5.990e-05 P1 (1) 3600/3 -8.684930 0.463003 3598.606610 16.063607 15285.068565 0.00000275 up 6.620e-05 P1 (1) 3600/4 -8.686205 0.464314 3608.795545 16.023820 12721.041355 0.00000423 up 5.000e-05 P1 (1) 500/1 -9.391563 0.063421 492.928349 11.922209 -1771.968752 0.00000008 up 2.530e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 7 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 | 4 | 0 | 4 3200 | 1 | 3 | 4 3600 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3117.60 K Uncertainty = 116.00 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 16 Total log files (incl. subruns) = 61 Total wall time = 42:59:16 Total seconds = 154756 Total GPU hours = 42.99 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 3117.603151842224 STD_LMP = 115.9973218506708 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.94840843 PBE_energy_eV_per_atom = -9.03852471 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.79716157 PBE_energy_eV_per_atom = -8.89638741 DH_LMP_raw_PBE = 0.15124685 eV/atom DH_LMP_PBE = 0.06751667 eV/atom DH_PBE = 0.05840712 eV/atom Cp_solid_PBE = 1.97519671e-04 eV/atom/K Cp_liquid_PBE = 3.25793981e-04 eV/atom/K Cp_avg_PBE = 2.61656826e-04 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.14213730 eV/atom MT_PBE = 2696.96697420 K