======================================================================================================= 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: 4.3814397400000002 0.0000000000000000 -10.118499790000001 9.4931187700000006 -4.1308621199999997 3.7944374399999998 -3.6512014500000003 -10.327155299999999 -1.2648124999999997 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.026 11.026 11.026 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.3162420292430300E-002 7.8029223686747626E-002 -3.1211689474699052E-002 -1.3793796736934860E-003 -3.1725625182295970E-002 -8.4141836881366117E-002 -8.4469127992753884E-002 3.3787651197101552E-002 -1.3515060478840622E-002 In SUPER-cell, number of atoms: 117 total: 117 POSCAR_STRCT atoms = 117 Accepted radius = 11 with 117 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps ['Cu'] elements: ['Cu'] counts: [117] 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 = 25130.883000 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -10135.487600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = 6828.146050 Step reduced to 0.0025 New scale = 1.0075 ============================== Iteration 4 Current scale = 1.0075 Pressure = -1772.394091 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 = 61253.035500 New scale = 1.0175 ============================== Iteration 2 Current scale = 1.0175 Pressure = 27981.799300 New scale = 1.0275 ============================== Iteration 3 Current scale = 1.0275 Pressure = -599.254415 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 30783.340800 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = 7542.550860 New scale = 1.0475 ============================== Iteration 3 Current scale = 1.0475 Pressure = -14307.767046 Step reduced to 0.005 New scale = 1.0425000000000002 ============================== Iteration 4 Current scale = 1.0425000000000002 Pressure = -2200.779914 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = 25514.619540 New scale = 1.0525000000000002 ============================== Iteration 2 Current scale = 1.0525000000000002 Pressure = 4014.830110 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7592.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7591.7741379047038 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 8531.837910 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -14137.273150 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -4208.991119 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7348.65 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.9873009999999 7344.1489686510095 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: 1.0425000000000002 ============================== Iteration 1 Current scale = 1.0425000000000002 Pressure = -16343.842290 Step reduced to 0.005 New scale = 1.0375000000000003 ============================== Iteration 2 Current scale = 1.0375000000000003 Pressure = -4224.150481 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 7341.89 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1274.6813775000001 7355.6527491054912 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: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = 361.374493 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1200 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -566.601254 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1250 1300 ... Using scale from current temperature folder: 1.0325000000000002 ============================== Iteration 1 Current scale = 1.0325000000000002 Pressure = -4205.020144 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: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -3298.783062 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1200 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -929.213395 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1375 1300 ... Using scale from current temperature folder: 1.0375000000000003 ============================== Iteration 1 Current scale = 1.0375000000000003 Pressure = -2838.385558 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 1075.94 K Uncertainty = 219.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1074.8500005449514 220.78591958472100 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = 7548.678829 New scale = 1.0375 ============================== Iteration 2 Current scale = 1.0375 Pressure = -19375.124900 Step reduced to 0.005 New scale = 1.0325000000000002 ============================== Iteration 3 Current scale = 1.0325000000000002 Pressure = -6319.091932 New scale = 1.0275000000000003 ============================== Iteration 4 Current scale = 1.0275000000000003 Pressure = 6919.263700 Step reduced to 0.0025 New scale = 1.0300000000000002 ============================== Iteration 5 Current scale = 1.0300000000000002 Pressure = -1884.241977 Converged! 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 /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 = 1169.83 K Uncertainty = 119.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1168.9767466538199 121.03760901816989 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: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 697.359990 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = -1268.457630 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1300 ... Using scale from current temperature folder: 1.0300000000000002 ============================== Iteration 1 Current scale = 1.0300000000000002 Pressure = 1798.653708 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 /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.out Collected 16 folders Wrote phase_pred.csv Label counts: solid = 6 liquid = 10 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1153.69 K Uncertainty = 99.37 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1153.0612641160380 99.650869894338058 500 1 0 1 1000 1 0 1 1125 3 1 4 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 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K 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 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: 1.0275 ============================== Iteration 1 Current scale = 1.0275 Pressure = -6146.824787 Step reduced to 0.005 New scale = 1.0225000000000002 ============================== Iteration 2 Current scale = 1.0225000000000002 Pressure = 7699.502600 Step reduced to 0.0025 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -2116.392482 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 778.701425 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1000 1300 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -5438.161549 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 2 Current scale = 1.0200000000000002 Pressure = 12965.294707 Step reduced to 0.0025 New scale = 1.0225000000000002 ============================== Iteration 3 Current scale = 1.0225000000000002 Pressure = 4408.984881 Converged! Now running full trajectory... Completed! ============================== 1125, 1125, 4 Adaptive temp step = 100 1125 1125, 1125, 4 Adaptive temp step = 100 1125 1250, 1250, 4 Adaptive temp step = 100 1250 1250, 1250, 4 Adaptive temp step = 100 1250 1375, 1375, 4 Adaptive temp step = 100 1375 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.86 K Uncertainty = 49.23 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1182.9010742985279 48.857559253674665 500 1 0 1 1000 4 0 4 1125 3 1 4 1250 1 3 4 1375 0 4 4 1500 0 1 1 2000 0 1 1 current fit 1 1182.9010742985279 48.857559253674665 possibilities: current fit 1 1182.7351492769940 48.838935941260971 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 -3.929006 0.127082 987.365870 12.629437 7702.222805 -0.00000333 down 3.150e-07 P1 (1) 1000/2 -3.949072 0.129118 1003.185939 12.556037 1247.300722 -0.00000508 down 4.040e-07 P1 (1) 1000/3 -3.940809 0.130010 1010.118412 12.525312 10459.025040 -0.00000341 down 7.410e-07 P1 (1) 1000/4 -3.953278 0.129719 1007.859367 12.450472 10151.001021 -0.00000845 down 1.740e-07 P1 (1) 1125/1 -3.900213 0.147388 1145.135725 12.957293 -9992.174325 -0.00000798 down 3.220e-07 P1 (1) 1125/2 -3.917546 0.146598 1139.000165 12.733884 2679.005329 -0.00000782 down 1.650e-06 P1 (1) 1125/3 -3.902391 0.145384 1129.564205 12.926745 -8074.678205 -0.00000597 down 3.100e-06 P1 (1) 1125/4 -3.894298 0.145128 1127.580740 12.945263 -4427.558452 -0.00000517 down 1.950e-06 P1 (1) 1250/1 -3.869573 0.163664 1271.595395 13.078716 -3462.924410 -0.00000129 down 1.570e-06 P1 (1) 1250/2 -3.811443 0.159852 1241.976015 13.506221 -6792.190995 0.00000167 up 3.690e-05 P1 (1) 1250/3 -3.810034 0.160166 1244.414745 13.447110 -2635.787656 0.00000400 up 2.650e-05 P1 (1) 1250/4 -3.817437 0.159917 1242.481005 13.364464 1212.493221 0.00000482 up 2.810e-05 P1 (1) 1375/1 -3.779558 0.176314 1369.875975 13.666842 -2802.222715 0.00000426 up 3.910e-05 P1 (1) 1375/2 -3.787690 0.178916 1390.094795 13.641011 -5928.361177 0.00000260 up 4.320e-05 P1 (1) 1375/3 -3.784423 0.177802 1381.440425 13.639418 -2520.311580 0.00000360 up 4.660e-05 P1 (1) 1375/4 -3.781173 0.175562 1364.036765 13.702620 -6905.467715 0.00000196 up 4.140e-05 P1 (1) 1500/1 -3.764186 0.192828 1498.183560 13.831614 -6837.209157 0.00000203 up 3.700e-05 P1 (1) 2000/1 -3.668695 0.258864 2011.250865 14.559132 -7899.126460 0.00000420 up 8.470e-05 P1 (1) 500/1 -4.020879 0.064822 503.633864 12.187558 -2229.908390 0.00000018 up 4.080e-08 Fm-3m (225) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/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 | 4 | 0 | 4 1125 | 3 | 1 | 4 1250 | 1 | 3 | 4 1375 | 0 | 4 | 4 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 1182.93 K Uncertainty = 48.91 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/d40703db-cb7d-4b9b-b689-bfba5906ef9f/Cu/Dir_lammps/cost_table.out Collected 58 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 58 Total wall time = 13:39:13 Total seconds = 49153 Total GPU hours = 13.65 ==================================== === PBE correction === N rows with PBE energy = 12 MT_LMP = 1182.9287008270726 STD_LMP = 48.91237064347849 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.92565064 PBE_energy_eV_per_atom = -3.54231996 LIQUID (PBE present only): lammps_poteng_eV_per_atom = -3.83577670 PBE_energy_eV_per_atom = -3.44460206 DH_LMP_raw_PBE = 0.08987394 eV/atom DH_LMP_PBE = 0.05922193 eV/atom DH_PBE = 0.06706588 eV/atom Cp_solid_PBE = 1.79414936e-04 eV/atom/K Cp_liquid_PBE = 2.56524764e-04 eV/atom/K Cp_avg_PBE = 2.17969850e-04 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.09771789 eV/atom MT_PBE = 1339.60787192 K