======================================================================================================= 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: -2.3852099600000001 -4.5395668100000002 8.8927203199999987 6.2429502499999998 -9.0666770999999997 -2.5626442499999995 7.8860101699999996 4.5345842200000002 6.7078075399999992 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.265 11.302 11.302 94.072 79.946 88.282 In UNIT-cell, number of atoms: 2 2 8 total: 12 Inverse Matrix is: -3.8233206408097263E-002 5.5002700438751780E-002 7.1699964954253959E-002 -4.8249478706719279E-002 -6.6933651522474227E-002 3.8394360748024318E-002 7.7566146051453275E-002 -1.9415520537828277E-002 3.8831001522314321E-002 In SUPER-cell, number of atoms: 18 18 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps ['Y', 'P', 'O'] elements: ['Y', 'P', 'O'] counts: [18, 18, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 17379.695620 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -17982.889790 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -869.394178 Converged! Now running full trajectory... Completed! ============================== 1000 Start running job (temp, id) 1000 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 13193.565660 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -21974.712700 Step reduced to 0.005 New scale = 1.0100000000000002 ============================== Iteration 3 Current scale = 1.0100000000000002 Pressure = -5653.470637 New scale = 1.0050000000000003 ============================== Iteration 4 Current scale = 1.0050000000000003 Pressure = 13194.745290 Step reduced to 0.0025 New scale = 1.0075000000000003 ============================== Iteration 5 Current scale = 1.0075000000000003 Pressure = 3295.126536 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 = 28639.350600 New scale = 1.0175000000000003 ============================== Iteration 2 Current scale = 1.0175000000000003 Pressure = -1745.333831 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 70928.541600 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 50360.439100 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 26752.406200 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = 24267.644400 New scale = 1.0575000000000003 ============================== Iteration 5 Current scale = 1.0575000000000003 Pressure = 8208.841930 New scale = 1.0675000000000003 Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out Collected 4 folders Wrote phase_pred.csv Label counts: solid = 3 liquid = 1 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1514.74 K Uncertainty = 7251.99 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1514.7393730000001 7225.0056378444469 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -16787.145590 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = -7782.294533 New scale = 1.0575000000000006 ============================== Iteration 3 Current scale = 1.0575000000000006 Pressure = 2402.771200 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/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 1500 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1539.20 K Uncertainty = 7272.66 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1539.1992590000000 7268.7868977692688 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1000 ... Using closest available scale or default: 1.0175000000000003 ============================== Iteration 1 Current scale = 1.0175000000000003 Pressure = 38649.029880 New scale = 1.0275000000000003 ============================== Iteration 2 Current scale = 1.0275000000000003 Pressure = 18560.756600 New scale = 1.0375000000000003 ============================== Iteration 3 Current scale = 1.0375000000000003 Pressure = 6703.073820 New scale = 1.0475000000000003 ============================== Iteration 4 Current scale = 1.0475000000000003 Pressure = -14194.874377 Step reduced to 0.005 New scale = 1.0425000000000004 ============================== Iteration 5 Current scale = 1.0425000000000004 Pressure = -12253.500990 New scale = 1.0375000000000005 Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out Collected 6 folders Wrote phase_pred.csv Label counts: solid = 4 liquid = 2 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 1 | 0 | 1 1750 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1655.45 K Uncertainty = 7017.64 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1655.4482070000001 7014.1146931147150 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 Start running job (temp, id) 1625 1100 ... Using scale from current temperature folder: 1.0375000000000005 ============================== Iteration 1 Current scale = 1.0375000000000005 Pressure = 5363.755687 New scale = 1.0475000000000005 ============================== Iteration 2 Current scale = 1.0475000000000005 Pressure = -4131.067520 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1200 ... Using scale from current temperature folder: 1.0475000000000005 ============================== Iteration 1 Current scale = 1.0475000000000005 Pressure = -6663.564065 Step reduced to 0.005 New scale = 1.0425000000000006 ============================== Iteration 2 Current scale = 1.0425000000000006 Pressure = 4259.373760 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1625 1300 ... Using scale from current temperature folder: 1.0425000000000006 ============================== Iteration 1 Current scale = 1.0425000000000006 Pressure = 2736.744851 Converged! Now running full trajectory... Completed! ============================== 1750, 1750, 4 Adaptive temp step = 100 1750 Start running job (temp, id) 1750 1100 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -10177.501758 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 9107.006220 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = 6414.932230 New scale = 1.0575000000000006 ============================== Iteration 4 Current scale = 1.0575000000000006 Pressure = 3097.363030 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1200 ... Using scale from current temperature folder: 1.0575000000000006 ============================== Iteration 1 Current scale = 1.0575000000000006 Pressure = -10685.518630 Step reduced to 0.005 New scale = 1.0525000000000007 ============================== Iteration 2 Current scale = 1.0525000000000007 Pressure = 9774.575660 Step reduced to 0.0025 New scale = 1.0550000000000006 ============================== Iteration 3 Current scale = 1.0550000000000006 Pressure = -4571.977660 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1750 1300 ... Using scale from current temperature folder: 1.0550000000000006 ============================== Iteration 1 Current scale = 1.0550000000000006 Pressure = 157.208550 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/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 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1746.11 K Uncertainty = 6032.00 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1746.1089854639999 6050.7599761574438 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 1 MD duplicate(s) at 1875.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 1 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1000 ... Using closest available scale or default: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -462.634360 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 1 Adaptive temp step = 100 1875 Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/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 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 1 | 0 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1758.70 K Uncertainty = 6573.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1758.7024070000000 6608.9421936068902 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 1 0 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 1750, 1750, 4 Adaptive temp step = 100 1750 1750, 1750, 4 Adaptive temp step = 100 1750 1875, 1875, 4 Adaptive temp step = 100 1875 Start running job (temp, id) 1875 1100 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -5788.333834 Step reduced to 0.005 New scale = 1.0625000000000004 ============================== Iteration 2 Current scale = 1.0625000000000004 Pressure = 5618.885550 Step reduced to 0.0025 New scale = 1.0650000000000004 ============================== Iteration 3 Current scale = 1.0650000000000004 Pressure = -5470.671360 Step reduced to 0.00125 New scale = 1.0637500000000004 ============================== Iteration 4 Current scale = 1.0637500000000004 Pressure = 2889.721210 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1200 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 3663.755970 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1875 1300 ... Using scale from current temperature folder: 1.0637500000000004 ============================== Iteration 1 Current scale = 1.0637500000000004 Pressure = 5010.934085 New scale = 1.0737500000000004 ============================== Iteration 2 Current scale = 1.0737500000000004 Pressure = -9928.942743 Step reduced to 0.005 New scale = 1.0687500000000005 ============================== Iteration 3 Current scale = 1.0687500000000005 Pressure = -8459.516420 New scale = 1.0637500000000006 ============================== Iteration 4 Current scale = 1.0637500000000006 Pressure = 9067.891930 Step reduced to 0.0025 New scale = 1.0662500000000006 ============================== Iteration 5 Current scale = 1.0662500000000006 Pressure = -14532.416284 Step reduced to 0.00125 New scale = 1.0650000000000006 Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Start running job (temp, id) 2000 1100 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = 2690.405980 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1200 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -4858.914270 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 2000 1300 ... Using scale from current temperature folder: 1.0675000000000003 ============================== Iteration 1 Current scale = 1.0675000000000003 Pressure = -4341.920680 Converged! Now running full trajectory... Completed! ============================== 1875, 1875, 4 Adaptive temp step = 100 1875 2000, 2000, 4 Adaptive temp step = 100 2000 Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 1 | 3 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1735.69 K Uncertainty = 69.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1735.7330675684116 69.984037132770652 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 1 3 4 1875 1 3 4 2000 0 4 4 current fit 1 1735.7330675684116 69.984037132770652 possibilities: current fit 1 1735.1547987757760 69.884273561063225 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 -8.171967 0.128588 999.426245 12.637223 1624.942754 -0.00000023 down 2.360e-08 P1 (1) 1500/1 -8.106672 0.197157 1532.364080 12.769171 4611.316866 -0.00000110 down 1.930e-08 P1 (1) 1625/1 -8.011441 0.209574 1628.876465 13.066141 9042.479117 -0.00000385 down 1.810e-07 P1 (1) 1625/2 -7.979120 0.212084 1648.386135 13.739390 -8307.294668 -0.00000355 down 2.380e-07 P1 (1) 1625/3 -7.978781 0.208537 1620.819775 13.605090 5611.910650 -0.00000160 down 1.730e-07 P1 (1) 1625/4 -7.925893 0.205047 1593.693365 14.292374 -1115.039971 0.00000169 up 3.030e-07 P1 (1) 1750/1 -7.919719 0.222596 1730.083930 14.197759 2380.480923 -0.00000016 down 3.980e-06 P1 (1) 1750/2 -7.908505 0.225836 1755.272655 14.384124 1616.837097 -0.00000357 down 2.800e-07 P1 (1) 1750/3 -7.865549 0.223878 1740.049390 15.378987 1240.585100 0.00000173 up 5.720e-06 P1 (1) 1750/4 -7.888752 0.224680 1746.285090 15.211510 1186.705489 -0.00000009 down 6.500e-06 P1 (1) 1875/1 -7.876939 0.242041 1881.221585 15.536453 1762.749293 -0.00000163 down 1.910e-06 P1 (1) 1875/2 -7.855369 0.241818 1879.484660 15.467227 8982.632675 -0.00000112 down 1.480e-05 P1 (1) 1875/3 -7.839072 0.244485 1900.212110 15.732186 2032.883710 -0.00000077 down 6.970e-06 P1 (1) 1875/4 -7.846799 0.237737 1847.766110 15.569968 12751.050025 -0.00000408 down 2.050e-05 P1 (1) 2000/1 -7.800412 0.257247 1999.406950 16.029979 2645.093625 -0.00000005 down 1.600e-05 P1 (1) 2000/2 -7.813570 0.253641 1971.380080 15.702823 7668.839901 0.00000181 up 6.740e-06 P1 (1) 2000/3 -7.839961 0.256602 1994.391685 15.832450 5797.052580 -0.00000225 down 3.080e-06 P1 (1) 2000/4 -7.815275 0.251252 1952.814055 15.899447 7630.357443 -0.00000003 down 1.450e-05 P1 (1) 500/1 -8.239932 0.064688 502.772703 12.498722 -569.678621 -0.00000001 down 6.020e-09 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/summary.out Collected 19 folders Wrote phase_pred.csv Label counts: solid = 9 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 1625 | 4 | 0 | 4 1750 | 1 | 3 | 4 1875 | 1 | 3 | 4 2000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1735.79 K Uncertainty = 69.66 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/ae9393b6-1a60-442b-af2c-ad124574232c/Y2P2O8/Dir_lammps/cost_table.out Collected 69 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 69 Total wall time = 24:53:12 Total seconds = 89592 Total GPU hours = 24.89 ==================================== === PBE correction === N rows with PBE energy = 8 MT_LMP = 1735.7912290386223 STD_LMP = 69.66380385628668 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.96006602 PBE_energy_eV_per_atom = -7.98011369 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.88801173 PBE_energy_eV_per_atom = -7.90583587 DH_LMP_raw_PBE = 0.07205429 eV/atom DH_LMP_PBE = 0.04585068 eV/atom DH_PBE = 0.04807421 eV/atom Cp_solid_PBE = 2.63091540e-04 eV/atom/K Cp_liquid_PBE = 2.60980710e-04 eV/atom/K Cp_avg_PBE = 2.62036125e-04 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.07427782 eV/atom MT_PBE = 1819.96846829 K