======================================================================================================= 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: 5.1087629999999997 -7.2248849999999996 -5.8990919999999996 7.6631470000000004 7.2248849999999996 -4.4243189999999997 6.8116849999999989 -2.4082949999999999 8.8486379999999993 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.635 11.424 11.424 91.910 90.000 83.834 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: 3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002 -7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002 -4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002 In SUPER-cell, number of atoms: 76 total: 76 POSCAR_STRCT atoms = 76 Accepted radius = 11 with 76 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps ['Au'] elements: ['Au'] counts: [76] solid atom IDs: 1:76 liquid atom IDs: 77:152 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 = 10137.557230 New scale = 1.01 ============================== Iteration 2 Current scale = 1.01 Pressure = -18054.274600 Step reduced to 0.005 New scale = 1.0050000000000001 ============================== Iteration 3 Current scale = 1.0050000000000001 Pressure = -4714.680365 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 = 48240.821700 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = 19127.436300 New scale = 1.0250000000000001 ============================== Iteration 3 Current scale = 1.0250000000000001 Pressure = -4392.964340 Converged! Now running full trajectory... Completed! ============================== 1500 Start running job (temp, id) 1500 1000 ... Using closest available scale or default: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 33292.597900 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 12757.573960 New scale = 1.0450000000000002 ============================== Iteration 3 Current scale = 1.0450000000000002 Pressure = -2447.747250 Converged! Now running full trajectory... Completed! ============================== 2000 Start running job (temp, id) 2000 1000 ... Using closest available scale or default: 1.0450000000000002 ============================== Iteration 1 Current scale = 1.0450000000000002 Pressure = 23220.352220 New scale = 1.0550000000000002 ============================== Iteration 2 Current scale = 1.0550000000000002 Pressure = 8797.027490 New scale = 1.0650000000000002 ============================== Iteration 3 Current scale = 1.0650000000000002 Pressure = 689.598430 Converged! Now running full trajectory... Completed! ============================== 500, 500, 1 Adaptive temp step = 100 500 Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 = 7609.54 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7607.8832520976694 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 17603.948960 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = 394.371881 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 = 7607.28 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1007.9760405000000 7621.4721045801243 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 3094.750090 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 = 3502.33 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 1014.7184720000000 3497.5372629873491 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = -959.150525 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 = 4917.075748 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 = 5276.657540 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -12615.513769 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -4426.334016 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: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 1870.622902 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 1125 1200 ... Using scale from current temperature folder: 1.0250000000000001 ============================== Iteration 1 Current scale = 1.0250000000000001 Pressure = 8669.228960 New scale = 1.0350000000000001 ============================== Iteration 2 Current scale = 1.0350000000000001 Pressure = -9756.755444 Step reduced to 0.005 New scale = 1.0300000000000002 ============================== Iteration 3 Current scale = 1.0300000000000002 Pressure = -1008.539590 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 = 445.333778 Converged! Now running full trajectory... Completed! ============================== Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 864.61 K Uncertainty = 221.68 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 863.96499673476944 222.79218412395119 500 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 750.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 750.00000000000000 K 750, 750, 1 Adaptive temp step = 100 750 Start running job (temp, id) 750 1000 ... Using closest available scale or default: 1.0050000000000001 ============================== Iteration 1 Current scale = 1.0050000000000001 Pressure = 22423.016290 New scale = 1.0150000000000001 ============================== Iteration 2 Current scale = 1.0150000000000001 Pressure = -2427.819044 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 750, 750, 1 Adaptive temp step = 100 750 Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/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 | 1 750 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 938.43 K Uncertainty = 133.21 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 937.46578822550907 133.42149404564540 500 1 0 1 750 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K next job: 4 MD duplicate(s) at 1125.0000000000000 K next job: 1 MD duplicate(s) at 875.00000000000000 K 875, 875, 1 Adaptive temp step = 100 875 Start running job (temp, id) 875 1000 ... Using closest available scale or default: 1.0150000000000001 ============================== Iteration 1 Current scale = 1.0150000000000001 Pressure = 14212.450350 New scale = 1.0250000000000001 ============================== Iteration 2 Current scale = 1.0250000000000001 Pressure = -8473.486093 Step reduced to 0.005 New scale = 1.0200000000000002 ============================== Iteration 3 Current scale = 1.0200000000000002 Pressure = 1826.481739 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 1 Adaptive temp step = 100 875 Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out Collected 14 folders Wrote phase_pred.csv Label counts: solid = 5 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 1 | 0 | 1 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 977.61 K Uncertainty = 70.19 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 977.98808063841750 69.592166308864606 500 1 0 1 750 1 0 1 875 1 0 1 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 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 875.00000000000000 K next job: 4 MD duplicate(s) at 1000.0000000000000 K 875, 875, 4 Adaptive temp step = 100 875 Start running job (temp, id) 875 1100 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 1982.026941 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1200 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = 2439.464043 Converged! Now running full trajectory... Completed! ============================== Start running job (temp, id) 875 1300 ... Using scale from current temperature folder: 1.0200000000000002 ============================== Iteration 1 Current scale = 1.0200000000000002 Pressure = -763.797096 Converged! Now running full trajectory... Completed! ============================== 1000, 1000, 4 Adaptive temp step = 100 1000 1000, 1000, 4 Adaptive temp step = 100 1000 1125, 1125, 4 Adaptive temp step = 100 1125 875, 875, 4 Adaptive temp step = 100 875 1000, 1000, 4 Adaptive temp step = 100 1000 Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 999.14 K Uncertainty = 33.79 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 999.18936380890830 33.943460958964515 500 1 0 1 750 1 0 1 875 4 0 4 1000 2 2 4 1125 0 4 4 1250 0 1 1 1500 0 1 1 2000 0 1 1 current fit 1 999.18936380890830 33.943460958964515 possibilities: current fit 0 999.18936380890830 33.943460958964515 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 -3.136053 0.129398 1007.694959 19.216636 7464.597821 -0.00000578 down 7.470e-08 P1 (1) 1000/2 -3.134566 0.129314 1007.044277 19.192501 10293.796370 -0.00001054 down 3.240e-07 P1 (1) 1000/3 -3.012944 0.126785 987.347699 21.108818 -6373.749392 0.00000736 up 2.100e-05 P1 (1) 1000/4 -3.021390 0.127446 992.497305 20.864047 1163.713420 0.00000648 up 2.620e-05 P1 (1) 1125/1 -2.995203 0.145820 1135.585000 21.333307 -4769.716350 0.00000724 up 2.860e-05 P1 (1) 1125/2 -2.979339 0.143816 1119.973710 21.675862 -7868.889320 0.00000965 up 2.860e-05 P1 (1) 1125/3 -2.990955 0.142269 1107.931925 21.355454 -3266.462555 0.00000650 up 2.290e-05 P1 (1) 1125/4 -2.990077 0.144572 1125.862220 21.375504 -4818.177868 0.00000628 up 2.740e-05 P1 (1) 1250/1 -2.955008 0.159525 1242.309315 21.996151 -7191.099270 0.00000623 up 4.640e-05 P1 (1) 1500/1 -2.907478 0.191325 1489.958915 22.651054 -6141.203913 0.00000801 up 7.250e-05 P1 (1) 2000/1 -2.835502 0.256753 1999.478495 23.766041 -65.767357 0.00000637 up 8.690e-05 P1 (1) 500/1 -3.206749 0.064196 499.928338 18.670592 2263.090659 -0.00000005 down 7.670e-09 P1 (1) 750/1 -3.164052 0.096395 750.681672 19.206329 -7995.447330 0.00000249 up 5.150e-08 P1 (1) 875/1 -3.156452 0.112378 875.148409 18.996009 10130.422260 -0.00000587 down 2.130e-07 P1 (1) 875/2 -3.155445 0.111328 866.972032 18.999817 10574.607150 -0.00000472 down 9.560e-08 P1 (1) 875/3 -3.151665 0.112188 873.673815 19.126155 4365.609583 -0.00000724 down 9.180e-08 P1 (1) 875/4 -3.148621 0.111692 869.812637 19.271558 -3306.990763 0.00000049 up 1.380e-07 P1 (1) ====================================================================================================================================================== Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.csv Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/summary.out Collected 17 folders Wrote phase_pred.csv Label counts: solid = 8 liquid = 9 Wrote jobs_results.out --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 750 | 1 | 0 | 1 875 | 4 | 0 | 4 1000 | 2 | 2 | 4 1125 | 0 | 4 | 4 1250 | 0 | 1 | 1 1500 | 0 | 1 | 1 2000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 999.17 K Uncertainty = 34.20 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/858f10aa-64b7-478e-baaa-a0749cd8419e/Au/Dir_lammps/cost_table.out Collected 50 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 50 Total wall time = 1:45:35 Total seconds = 6335 Total GPU hours = 1.76 ==================================== === DFT corrections begin === === PBE correction === N rows with PBE energy = 12 MT_LMP = 999.1749523948332 STD_LMP = 34.20488118028403 SOLID (PBE present only): lammps_poteng_eV_per_atom = -3.14376031 PBE_energy_eV_per_atom = -3.08562750 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.87602181e-03 eV/atom SEM_PBE_solid = 2.35434348e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -2.99368731 PBE_energy_eV_per_atom = -2.94614532 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 3.54556689e-03 eV/atom SEM_PBE_liquid = 3.38264378e-03 eV/atom DH_LMP_raw_PBE = 0.15007299 eV/atom DH_LMP_PBE = 0.11850648 eV/atom DH_PBE = 0.10791567 eV/atom STD_DH_LMP_PBE = 4.01129684e-03 eV/atom STD_DH_PBE = 4.12131195e-03 eV/atom COV_DH_PBE_LMP = 1.59793707e-05 (eV/atom)^2 Cp_solid_PBE = 1.62501447e-04 eV/atom/K Cp_liquid_PBE = 2.16296711e-04 eV/atom/K Cp_avg_PBE = 1.89399079e-04 eV/atom/K DeltaT_PBE = 166.67 K DH_raw_PBE = 0.13948218 eV/atom MT_PBE = 909.87962375 K STD_PBE = 32.51656277 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 999.1749523948332 STD_LMP = 34.20488118028403 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -3.14376031 R2SCAN_energy_eV_per_atom = -50.44648383 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.87602181e-03 eV/atom SEM_R2SCAN_solid = 3.00261661e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -2.99368731 R2SCAN_energy_eV_per_atom = -50.29428001 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 3.54556689e-03 eV/atom SEM_R2SCAN_liquid = 3.83050933e-03 eV/atom DH_LMP_raw_R2SCAN = 0.15007299 eV/atom DH_LMP_R2SCAN = 0.11850648 eV/atom DH_R2SCAN = 0.12063731 eV/atom STD_DH_LMP_R2SCAN = 4.01129684e-03 eV/atom STD_DH_R2SCAN = 4.86708416e-03 eV/atom COV_DH_R2SCAN_LMP = 1.82680739e-05 (eV/atom)^2 Cp_solid_R2SCAN = 1.62501447e-04 eV/atom/K Cp_liquid_R2SCAN = 2.16296711e-04 eV/atom/K Cp_avg_R2SCAN = 1.89399079e-04 eV/atom/K DeltaT_R2SCAN = 166.67 K DH_raw_R2SCAN = 0.15220383 eV/atom MT_R2SCAN = 1017.14084699 K STD_R2SCAN = 37.91779395 K === DFT corrections end ===