======================================================================================================= 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) ======================================================================================================= *** Generate a supercell from the current unitcell *** The supercell is: 0.0000000000000000 0.0000000000000000 10.168489360000001 5.0842446799999994 10.168489360000001 9.0000000000000003E-016 -10.168489360000001 5.0842446800000003 -2.9999999999999999E-016 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.168 11.369 11.369 90.000 90.000 90.000 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -5.8028103008961035E-018 3.9337209868506959E-002 -7.8674419737013918E-002 -5.8028103008961035E-018 7.8674419737013918E-002 3.9337209868506945E-002 9.8343024671267390E-002 -0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 40 40 total: 80 ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps ['Li', 'Cl'] elements: ['Li', 'Cl'] counts: [40, 40] Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 Start running job (temp, id) 500 1000 ... Using closest available scale or default: 1.0 ============================== Iteration 1 Current scale = 1.0 Pressure = 24592.936600 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = 15211.442700 New scale = 1.02 ============================== Iteration 3 Current scale = 1.02 Pressure = 7623.700470 New scale = 1.03 ============================== Iteration 4 Current scale = 1.03 Pressure = 1550.565459 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 1 folders === Find next job to run === next job: 1 MD duplicate(s) at 500 K next job: 1 MD duplicate(s) at 1000 K next job: 1 MD duplicate(s) at 1500 K next job: 1 MD duplicate(s) at 2000 K 500, 500, 1 Adaptive temp step = 100 500 1000, 1000, 1 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.03 ============================== Iteration 1 Current scale = 1.03 Pressure = 18667.593640 New scale = 1.04 ============================== Iteration 2 Current scale = 1.04 Pressure = 12275.768770 New scale = 1.05 ============================== Iteration 3 Current scale = 1.05 Pressure = 7789.402780 New scale = 1.06 ============================== Iteration 4 Current scale = 1.06 Pressure = 3314.499720 Converged! Now running full trajectory... Completed! ============================== 1500, 1500, 1 Adaptive temp step = 100 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 20468.297890 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 18175.393610 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 15913.060770 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 14923.227670 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 12165.876300 New scale = 1.11 Now running full trajectory... Completed! ============================== 2000, 2000, 1 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.11 ============================== Iteration 1 Current scale = 1.11 Pressure = 17892.727500 New scale = 1.12 ============================== Iteration 2 Current scale = 1.12 Pressure = 15678.109000 New scale = 1.1300000000000001 ============================== Iteration 3 Current scale = 1.1300000000000001 Pressure = 14767.829630 New scale = 1.1400000000000001 ============================== Iteration 4 Current scale = 1.1400000000000001 Pressure = 11220.892250 New scale = 1.15 ============================== Iteration 5 Current scale = 1.15 Pressure = 9104.959640 New scale = 1.15 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/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 = 7592.67 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7622.4943376189494 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 11205.625640 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 9883.545180 New scale = 1.08 ============================== Iteration 3 Current scale = 1.08 Pressure = 7282.427540 New scale = 1.09 ============================== Iteration 4 Current scale = 1.09 Pressure = 5917.101218 New scale = 1.1 ============================== Iteration 5 Current scale = 1.1 Pressure = 3953.307500 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 5 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 3 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1007.98 K Uncertainty = 7606.61 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7601.8004137853941 500 1 0 1 1000 1 0 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === 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: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 8133.496170 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 4084.239150 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 2 liquid = 4 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 0 | 1 | 1 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1014.72 K Uncertainty = 3490.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3495.2929505688912 500 1 0 1 1000 1 0 1 1125 0 1 1 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 1000, 1000, 4 Adaptive temp step = 100 1000 Start running job (temp, id) 1000 1100 ... Using scale from current temperature folder: 1.06 ============================== Iteration 1 Current scale = 1.06 Pressure = 5068.010030 New scale = 1.07 ============================== Iteration 2 Current scale = 1.07 Pressure = 2408.389899 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 993.314402 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 2413.091873 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 Start running job (temp, id) 1125 1100 ... Using scale from current temperature folder: 1.07 ============================== Iteration 1 Current scale = 1.07 Pressure = 6004.498133 New scale = 1.08 ============================== Iteration 2 Current scale = 1.08 Pressure = 2383.619220 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 4853.151082 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.08 ============================== Iteration 1 Current scale = 1.08 Pressure = 3479.093650 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1061.93 K Uncertainty = 33.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1061.8369919641298 33.881302633588071 500 1 0 1 1000 4 0 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 1061.8369919641298 33.881302633588071 possibilities: current fit 0 1061.8369919641298 33.881302633588071 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 -3.510287 0.126684 986.232123 21.990038 4203.752820 0.00000479 up 7.960e-07 P1 (1) 1000/2 -3.506989 0.127906 995.749232 21.990205 5644.726874 0.00000441 up 1.520e-06 P1 (1) 1000/3 -3.514199 0.129228 1006.042593 21.771934 5680.945645 0.00000438 up 1.270e-06 P1 (1) 1000/4 -3.511124 0.129000 1004.260981 21.970937 4307.873482 0.00000378 up 3.240e-07 P1 (1) 1125/1 -3.464406 0.143752 1119.110880 24.186300 10381.302355 0.00000331 up 3.610e-05 P1 (1) 1125/2 -3.462091 0.142086 1106.136280 24.145721 9940.878025 0.00000548 up 3.190e-05 P1 (1) 1125/3 -3.468956 0.144028 1121.256885 24.259554 8374.687865 0.00000412 up 6.920e-05 P1 (1) 1125/4 -3.464358 0.144711 1126.572980 24.194736 8743.722615 0.00000517 up 5.820e-05 P1 (1) 1250/1 -3.437605 0.161809 1259.684425 26.225235 5895.589585 0.00000165 up 6.610e-05 P1 (1) 1500/1 -3.403406 0.192744 1500.513635 26.814326 6981.479790 0.00000265 up 1.100e-04 P1 (1) 2000/1 -3.337041 0.258160 2009.772160 28.872682 7252.813850 0.00000286 up 1.820e-04 P1 (1) 500/1 -3.621768 0.064177 499.615774 18.880289 -1676.471046 0.00000061 up 3.340e-08 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/summary.out Collected 12 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 7 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 4 | 0 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1062.07 K Uncertainty = 33.78 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/4dbd8055-e095-4bbd-90b0-8af629d75a5a/Li4Cl4/Dir_lammps/cost_table.out Collected 45 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 12 Total log files (incl. subruns) = 45 Total wall time = 8:04:07 Total seconds = 29047 Total GPU hours = 8.07 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1062.0653071197225 STD_LMP = 33.77952578822165 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.50547456 PBE_energy_eV_per_atom = -3.51418037 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.46356777 PBE_energy_eV_per_atom = -3.47415091 DH_LMP_raw_PBE = 0.04190680 eV/atom DH_LMP_PBE = 0.01883152 eV/atom DH_PBE = 0.01695418 eV/atom Cp_solid_PBE = 2.41573625e-04 eV/atom/K Cp_liquid_PBE = 1.27630803e-04 eV/atom/K Cp_avg_PBE = 1.84602214e-04 eV/atom/K DeltaT_PBE = 125.00 K DH_raw_PBE = 0.04002945 eV/atom MT_PBE = 956.18645102 K