======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/19cd3daa-639b-4cc7-b52b-2ea1129978e5/W/Dir_lammps ['W'] elements: ['W'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -22280.2719 Pressure trial 2: scale=0.995 Pressure = 8549.26826 Pressure trial 3: scale=0.9974999999999999 Pressure = -7107.05173 Pressure trial 4: scale=0.99625 Pressure = 660.163589 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.99625 Pressure = 15656.22794 Pressure trial 2: scale=1.0062499999999999 Pressure = -55011.9195 Pressure trial 3: scale=1.00125 Pressure = -21125.61979 Pressure trial 4: scale=0.99625 Pressure = 15656.22124 Pressure trial 5: scale=0.9987499999999999 Pressure = -2989.0011 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 15646.13816 Pressure trial 2: scale=1.0087499999999998 Pressure = -53129.8585 Pressure trial 3: scale=1.00375 Pressure = -20675.56797 Pressure trial 4: scale=0.9987499999999999 Pressure = 15646.12974 Pressure trial 5: scale=1.00125 Pressure = -2971.4599 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 41883.2617 Pressure trial 2: scale=1.01125 Pressure = -24093.98831 Pressure trial 3: scale=1.00625 Pressure = 7373.10455 Pressure trial 4: scale=1.00875 Pressure = -8914.878177 Pressure trial 5: scale=1.0075 Pressure = -903.88405 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6622.8923193275023 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0075 Pressure = 80723.0923 Pressure trial 2: scale=1.0175 Pressure = 16613.9032 Pressure trial 3: scale=1.0275 Pressure = -33301.5717 Pressure trial 4: scale=1.0225000000000002 Pressure = -9782.38888 Pressure trial 5: scale=1.0175000000000003 Pressure = 16648.75385 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9724.8011085156850 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0175000000000003 Pressure = 61687.1624 Pressure trial 2: scale=1.0275000000000003 Pressure = 6672.77804 Pressure trial 3: scale=1.0375000000000003 Pressure = -39377.4957 Pressure trial 4: scale=1.0325000000000004 Pressure = -19726.66101 Pressure trial 5: scale=1.0275000000000005 Pressure = 6749.72766 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12747.601639567885 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0275000000000005 Pressure = 29959.0388 Pressure trial 2: scale=1.0375000000000005 Pressure = -10294.30426 Pressure trial 3: scale=1.0325000000000006 Pressure = 7240.36077 Pressure trial 4: scale=1.0350000000000006 Pressure = 1867.944343 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17734.933781060892 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0350000000000006 Pressure = -22141.35943 Pressure trial 2: scale=1.0300000000000007 Pressure = 1592.818009 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17694.846390161598 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0275000000000005 Pressure = -7700.486644 Pressure trial 2: scale=1.0225000000000006 Pressure = 17962.6184 Pressure trial 3: scale=1.0250000000000006 Pressure = 4000.6265 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0250000000000006 Pressure = 3192.164022 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0250000000000006 Pressure = 22219.3806 Pressure trial 2: scale=1.0350000000000006 Pressure = -33385.89978 Pressure trial 3: scale=1.0300000000000007 Pressure = -2611.680022 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0300000000000007 Pressure = 9780.7052 Pressure trial 2: scale=1.0400000000000007 Pressure = -38280.03884 Pressure trial 3: scale=1.0350000000000008 Pressure = -15315.52728 Pressure trial 4: scale=1.030000000000001 Pressure = 12833.44615 Pressure trial 5: scale=1.0325000000000009 Pressure = 104.90241 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0325000000000009 Pressure = -4310.27468 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0325000000000009 Pressure = -4035.95427 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3658.3843272264403 296.62798924385805 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0175000000000003 Pressure = 26478.6531 Pressure trial 2: scale=1.0275000000000003 Pressure = -23877.26881 Pressure trial 3: scale=1.0225000000000004 Pressure = 2935.665466 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 3200, 3200, 1 Adaptive temp step = 100 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3669.5870212614427 181.91442844811445 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 3 1 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0225000000000004 Pressure = 9200.59534 Pressure trial 2: scale=1.0325000000000004 Pressure = -42026.4175 Pressure trial 3: scale=1.0275000000000005 Pressure = -15805.9096 Pressure trial 4: scale=1.0225000000000006 Pressure = 8310.61423 Pressure trial 5: scale=1.0250000000000006 Pressure = -2569.997141 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0250000000000006 Pressure = 1950.7674 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0250000000000006 Pressure = 420.15476 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3679.9527637709866 113.86038981740312 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 3 1 4 4000 0 4 4 4400 0 1 1 current fit 1 3679.9527637709866 113.86038981740312 possibilities: current fit 0 3679.9527637709866 113.86038981740312 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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -12.833484 0.126512 984.148631 16.473090 2393.713295 -0.00000027 down 0.00000000e+00 Im-3m (229) solid solid solid 1.77053568e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -12.767698 0.189866 1476.981780 16.622471 -1746.098887 0.00000010 up 2.36476498e-08 Im-3m (229) solid solid solid 6.27806343e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -12.692253 0.255256 1985.654585 16.858418 -15687.447990 0.00000342 up 8.29585585e-08 P1 (1) solid solid solid 6.66006661e-08 9.93164509e-08 Both original halves agree 11100 RESOLVED 2800/1 -12.574584 0.357227 2778.894475 16.856346 24377.199305 -0.00000673 down 3.84956075e-08 P1 (1) solid solid solid 9.56342990e-09 6.74277852e-08 Both original halves agree 11100 RESOLVED 3200/1 -12.502942 0.404683 3148.063060 16.928445 37449.323800 -0.00001432 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.07180534e-08 Both original halves agree 11100 RESOLVED 3200/2 -12.511527 0.414891 3227.466570 16.917878 35275.496000 -0.00001233 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3200/3 -12.517014 0.413847 3219.351760 16.871251 42731.761950 -0.00002227 down 1.35560847e-07 P1 (1) solid solid solid 2.26137666e-07 4.49840278e-08 Both original halves agree 11300 RESOLVED 3200/4 -12.488316 0.415086 3228.983250 17.127058 9008.715230 -0.00000768 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 3600/1 -12.404029 0.471182 3665.364875 17.235308 21623.913303 -0.00003546 down 2.98494343e-10 P1 (1) solid solid solid 0.00000000e+00 5.95538977e-08 Both original halves agree 11100 RESOLVED 3600/2 -12.409513 0.465079 3617.884105 17.182310 28093.636850 -0.00002057 down 1.03684815e-07 P1 (1) solid solid solid 1.46073521e-07 6.12961093e-08 Both original halves agree 11200 RESOLVED 3600/3 -12.352152 0.460106 3579.204555 17.513667 -7376.398116 -0.00001890 down 0.00000000e+00 P1 (1) solid solid solid 8.18010813e-08 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -11.916925 0.463921 3608.876150 18.535675 -3833.611029 0.00002089 up 3.17506859e-05 P1 (1) liquid liquid liquid 2.90491879e-05 3.44521838e-05 Both original halves agree 11400 RESOLVED 4000/1 -11.795252 0.505292 3930.706905 19.036319 -19924.596865 0.00001752 up 5.81027777e-05 P1 (1) liquid liquid liquid 7.25630183e-05 4.36425372e-05 Both original halves agree 11100 RESOLVED 4000/2 -11.786886 0.512644 3987.897655 19.114809 -23020.144585 0.00000861 up 5.03425034e-05 P1 (1) liquid liquid liquid 4.11217255e-05 5.95632812e-05 Both original halves agree 11200 RESOLVED 4000/3 -11.799616 0.513226 3992.421780 19.031959 -14421.821805 0.00001500 up 5.46352915e-05 P1 (1) liquid liquid liquid 6.15403729e-05 4.77302100e-05 Both original halves agree 11300 RESOLVED 4000/4 -11.818383 0.514761 4004.366735 18.943701 -11403.459690 0.00002015 up 6.62392980e-05 P1 (1) liquid liquid liquid 6.98196781e-05 6.26589179e-05 Both original halves agree 11400 RESOLVED 4400/1 -11.708079 0.564834 4393.885550 19.401375 -24891.475595 0.00001716 up 8.24145684e-05 P1 (1) liquid liquid liquid 7.41186407e-05 9.07104960e-05 Both original halves agree 11100 RESOLVED 500/1 -12.895398 0.064850 504.474405 16.369681 -184.923649 -0.00000015 down 2.98965442e-09 Im-3m (229) solid solid solid 6.03391950e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/19cd3daa-639b-4cc7-b52b-2ea1129978e5/W/Dir_lammps/cost_table.out Collected 77 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 77 Total wall time = 2:20:28 Total seconds = 8428 Total GPU hours = 2.34 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 3679.9527637709866 STD_LMP = 113.86038981740312 SOLID (PBE present only): lammps_poteng_eV_per_atom = -12.44714765 PBE_energy_eV_per_atom = -12.49055133 N_solid_PBE = 7 SEM_lammps_solid_PBE = 2.47508579e-02 eV/atom SEM_PBE_solid = 1.93390525e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.80676055 PBE_energy_eV_per_atom = -11.93155921 N_liquid_PBE = 5 SEM_lammps_liquid_PBE = 2.24462128e-02 eV/atom SEM_PBE_liquid = 1.43815670e-02 eV/atom DH_LMP_raw_PBE = 0.64038710 eV/atom DH_LMP_PBE = 0.64038710 eV/atom DH_PBE = 0.55899212 eV/atom STD_DH_LMP_PBE = 3.34131327e-02 eV/atom STD_DH_PBE = 2.41003822e-02 eV/atom COV_DH_PBE_LMP = 7.93715456e-04 (eV/atom)^2 Cp_solid_PBE = 2.87629922e-04 eV/atom/K Cp_liquid_PBE = 2.73603709e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 548.57 K DH_raw_PBE = 0.55899212 eV/atom MT_PBE = 3212.22054194 K STD_PBE = 106.73122400 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3679.9527637709866 STD_LMP = 113.86038981740312 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -12.44714765 R2SCAN_energy_eV_per_atom = -50.84093055 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 2.47508579e-02 eV/atom SEM_R2SCAN_solid = 2.24565570e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.80676055 R2SCAN_energy_eV_per_atom = -50.22889946 N_liquid_R2SCAN = 5 SEM_lammps_liquid_R2SCAN = 2.24462128e-02 eV/atom SEM_R2SCAN_liquid = 1.63260436e-02 eV/atom DH_LMP_raw_R2SCAN = 0.64038710 eV/atom DH_LMP_R2SCAN = 0.64038710 eV/atom DH_R2SCAN = 0.61203110 eV/atom STD_DH_LMP_R2SCAN = 3.34131327e-02 eV/atom STD_DH_R2SCAN = 2.77639452e-02 eV/atom COV_DH_R2SCAN_LMP = 9.12493771e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.87629922e-04 eV/atom/K Cp_liquid_R2SCAN = 2.73603709e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 548.57 K DH_raw_R2SCAN = 0.61203110 eV/atom MT_R2SCAN = 3517.00641122 K STD_R2SCAN = 115.64686276 K === DFT corrections end ===