======================================================================================================= 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 = 14 *** Generate a supercell from the current unitcell *** The supercell is: 5.6758074699999996 8.0268046500000008 9.8307878399999993 11.351614970000000 -8.0268046500000008 8.8817841970012523E-016 5.6758074699999996 8.0268046500000008 -9.8307878400000011 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.903 13.903 13.903 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.9364397445465620E-002 5.8728794890931239E-002 2.9364397445465627E-002 4.1527525355556934E-002 -4.1527525245808161E-002 4.1527525355556927E-002 5.0860623597792955E-002 0.0000000000000000 -5.0860623597792955E-002 In SUPER-cell, number of atoms: 108 108 total: 216 POSCAR_STRCT atoms = 216 Accepted radius = 14 with 216 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/9def32a3-a719-4c50-876c-f92c265f72b0/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [108, 108] solid atom IDs: 1:216 liquid atom IDs: 217:432 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -4203.996992 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 resolved; 1/5 attempts 1000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = 15725.1002 Pressure trial 2: scale=1.01 Pressure = -42010.9986 Pressure trial 3: scale=1.0050000000000001 Pressure = -13616.0362 Pressure trial 4: scale=1.0000000000000002 Pressure = 15724.9951 Pressure trial 5: scale=1.0025000000000002 Pressure = 1031.879566 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 resolved; 1/5 attempts 1500 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.0025000000000002 Pressure = 43069.7541 Pressure trial 2: scale=1.0125000000000002 Pressure = -9617.40668 Pressure trial 3: scale=1.0075000000000003 Pressure = 13894.64363 Pressure trial 4: scale=1.0100000000000002 Pressure = -1835.361457 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 resolved; 1/5 attempts 2000 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.0100000000000002 Pressure = 80513.7621 Pressure trial 2: scale=1.0200000000000002 Pressure = 35656.5563 Pressure trial 3: scale=1.0300000000000002 Pressure = -11269.30136 Pressure trial 4: scale=1.0250000000000004 Pressure = 6304.85808 Pressure trial 5: scale=1.0275000000000003 Pressure = -7010.96929 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 resolved; 1/5 attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2044.93 K Uncertainty = 6607.09 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6632.0038342601665 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 resolved; 0/5 attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0275000000000003 Pressure = 52477.11388 Pressure trial 2: scale=1.0375000000000003 Pressure = 7644.683433 Pressure trial 3: scale=1.0475000000000003 Pressure = -20333.37605 Pressure trial 4: scale=1.0425000000000004 Pressure = 285.61602 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2859.99 K Uncertainty = 9727.90 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9720.3179448284100 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 resolved; 0/5 attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0425000000000004 Pressure = 29064.7394 Pressure trial 2: scale=1.0525000000000004 Pressure = -7180.979848 Pressure trial 3: scale=1.0475000000000005 Pressure = 14898.10513 Pressure trial 4: scale=1.0500000000000005 Pressure = 10622.74973 Pressure trial 5: scale=1.0525000000000004 Pressure = -1816.45541 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 1 | 0 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3687.32 K Uncertainty = 12759.31 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3687.3237335999997 12758.856231938957 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 resolved; 0/5 attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0525000000000004 Pressure = 23518.3786 Pressure trial 2: scale=1.0625000000000004 Pressure = -1737.05488 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3690.31 K Uncertainty = 17748.77 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3690.3093469999999 17719.778997267000 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 resolved; 0/5 attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0625000000000004 Pressure = -17057.673505 Pressure trial 2: scale=1.0575000000000006 Pressure = -2781.37882 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 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 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3712.05 K Uncertainty = 17763.88 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3712.0509952000002 17722.837033148571 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 resolved; 1/8 attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0525000000000004 Pressure = -7048.22401 Pressure trial 2: scale=1.0475000000000005 Pressure = 12887.33212 Pressure trial 3: scale=1.0500000000000005 Pressure = 603.89519 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0500000000000005 Pressure = 5390.522535 Pressure trial 2: scale=1.0600000000000005 Pressure = -23357.40085 Pressure trial 3: scale=1.0550000000000006 Pressure = -10544.425305 Pressure trial 4: scale=1.0500000000000007 Pressure = 3201.71137 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0500000000000007 Pressure = 2308.03897 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0575000000000006 Pressure = -6298.24985 Pressure trial 2: scale=1.0525000000000007 Pressure = 13851.48108 Pressure trial 3: scale=1.0550000000000006 Pressure = 3998.450742 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0550000000000006 Pressure = 4826.274389 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0550000000000006 Pressure = 3540.291126 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 4} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3988.55 K Uncertainty = 12438.76 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3988.5506708150733 12416.952419150351 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 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 4000.00000000000 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/8 attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0625000000000004 Pressure = -7092.78943 Pressure trial 2: scale=1.0575000000000006 Pressure = 386.743413 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.0575000000000006 Pressure = 12516.7607 Pressure trial 2: scale=1.0675000000000006 Pressure = -19304.995645 Pressure trial 3: scale=1.0625000000000007 Pressure = -7795.21694 Pressure trial 4: scale=1.0575000000000008 Pressure = 9446.3038 Pressure trial 5: scale=1.0600000000000007 Pressure = 813.81758 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0600000000000007 Pressure = 7324.42934 Pressure trial 2: scale=1.0700000000000007 Pressure = -24144.1894 Pressure trial 3: scale=1.0650000000000008 Pressure = -8926.82184 Pressure trial 4: scale=1.060000000000001 Pressure = 5952.93425 Pressure trial 5: scale=1.0625000000000009 Pressure = -1080.01798 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 4/4 resolved; 4/8 attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 4/4 resolved; 4/8 attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3916.63 K Uncertainty = 116.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3916.8033722406649 116.11357157827324 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 1 3 4 4400 0 4 4 current fit 1 3916.8033722406649 116.11357157827324 possibilities: current fit 0 3916.8033722406649 116.11357157827324 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 -10.401011 0.129644 1005.299395 12.854616 -401.446276 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 9.56491057e-10 Both original halves agree 11100 RESOLVED 1500/1 -10.298288 0.191807 1487.327310 13.102872 -2780.117785 0.00000013 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.227785 0.258482 2004.339955 13.139317 16470.198885 -0.00000959 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.057764 0.366766 2844.005790 13.673024 -2941.347724 -0.00004880 down 6.92243818e-08 P1 (1) solid solid solid 1.42364528e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 3600/1 -9.965467 0.456684 3541.256590 13.774353 11663.053635 -0.00002717 down 7.22864800e-08 P1 (1) solid solid solid 8.02498212e-08 6.43231388e-08 Both original halves agree 21100 RESOLVED 3600/2 -9.943768 0.460046 3567.331565 13.812467 13717.441555 -0.00002666 down 2.18741355e-08 P1 (1) solid solid solid 8.82130606e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED 3600/3 -9.767062 0.479889 3721.198870 14.650384 -36151.032850 -0.00004244 down 6.68744575e-07 P1 (1) solid solid solid 4.40167913e-07 8.97321238e-07 Both original halves agree 11300 RESOLVED 3600/4 -9.963397 0.464493 3601.812660 13.739216 16831.997455 -0.00003006 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.181857 0.516868 4007.939460 15.852883 -15.599116 0.00000646 up 3.83756849e-05 P1 (1) liquid liquid liquid 1.33500854e-05 6.34012843e-05 Both original halves agree 41100 RESOLVED 4000/2 -9.849392 0.517128 4009.959800 14.093640 9463.222021 -0.00000388 down 2.14018833e-07 P1 (1) solid solid solid 4.89813621e-08 3.79056305e-07 Both original halves agree 81200 RESOLVED 4000/3 -9.142820 0.510764 3960.606915 16.000026 -1636.410756 0.00001129 up 3.66034395e-05 P1 (1) liquid liquid liquid 1.97014655e-05 5.35054134e-05 Both original halves agree 31300 RESOLVED 4000/4 -9.017532 0.511769 3968.403925 16.429458 -681.175876 0.00001163 up 7.28851779e-05 P1 (1) liquid liquid liquid 7.21296599e-05 7.36406959e-05 Both original halves agree 41400 RESOLVED 4400/1 -9.035086 0.560879 4349.218090 15.963022 23592.465395 0.00004294 up 7.38851916e-05 P1 (1) liquid liquid liquid 5.37498095e-05 9.40205737e-05 Both original halves agree 11100 RESOLVED 4400/2 -8.898308 0.560979 4349.989515 17.169106 -8505.696514 0.00002282 up 1.30316419e-04 P1 (1) liquid liquid liquid 1.13342111e-04 1.47290727e-04 Both original halves agree 21200 RESOLVED 4400/3 -8.916327 0.566622 4393.750695 17.098077 -2550.746394 0.00002366 up 1.25139511e-04 P1 (1) liquid liquid liquid 1.11409940e-04 1.38869082e-04 Both original halves agree 21300 RESOLVED 4400/4 -8.925234 0.568483 4408.176330 17.065759 -6480.333693 0.00002178 up 1.04279530e-04 P1 (1) liquid liquid liquid 9.28347675e-05 1.15724292e-04 Both original halves agree 21400 RESOLVED 500/1 -10.466464 0.064605 500.964066 12.701393 1759.009338 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 7} Wrote jobs_results.out (resolved only); 0 unresolved trajectories --------------------------------------------- Temp | Solid | Liquid | Total --------------------------------------------- 500 | 1 | 0 | 1 1000 | 1 | 0 | 1 1500 | 1 | 0 | 1 2000 | 1 | 0 | 1 2800 | 1 | 0 | 1 3600 | 4 | 0 | 4 4000 | 1 | 3 | 4 4400 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3917.27 K Uncertainty = 116.89 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/9def32a3-a719-4c50-876c-f92c265f72b0/HfC/Dir_lammps/cost_table.out Collected 70 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 70 Total wall time = 4:44:44 Total seconds = 17084 Total GPU hours = 4.75 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3917.2740347998933 STD_LMP = 116.88642341724308 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.91803727 PBE_energy_eV_per_atom = -11.34492216 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.07449617e-02 eV/atom SEM_PBE_solid = 2.86732886e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.08117523 PBE_energy_eV_per_atom = -10.56150541 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 4.57327539e-02 eV/atom SEM_PBE_liquid = 4.44700895e-02 eV/atom DH_LMP_raw_PBE = 0.83686204 eV/atom DH_LMP_PBE = 0.83686204 eV/atom DH_PBE = 0.78341674 eV/atom STD_DH_LMP_PBE = 5.51066008e-02 eV/atom STD_DH_PBE = 5.29126294e-02 eV/atom COV_DH_PBE_LMP = 2.91365730e-03 (eV/atom)^2 Cp_solid_PBE = 1.17699653e-04 eV/atom/K Cp_liquid_PBE = 1.17699653e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.78341674 eV/atom MT_PBE = 3667.10153217 K STD_PBE = 110.00416298 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3917.2740347998933 STD_LMP = 116.88642341724308 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.91803727 R2SCAN_energy_eV_per_atom = -29.42588657 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.07449617e-02 eV/atom SEM_R2SCAN_solid = 3.28999923e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.08117523 R2SCAN_energy_eV_per_atom = -28.55931649 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 4.57327539e-02 eV/atom SEM_R2SCAN_liquid = 4.84469842e-02 eV/atom DH_LMP_raw_R2SCAN = 0.83686204 eV/atom DH_LMP_R2SCAN = 0.83686204 eV/atom DH_R2SCAN = 0.86657008 eV/atom STD_DH_LMP_R2SCAN = 5.51066008e-02 eV/atom STD_DH_R2SCAN = 5.85621019e-02 eV/atom COV_DH_R2SCAN_LMP = 3.22564519e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.17699653e-04 eV/atom/K Cp_liquid_R2SCAN = 1.17699653e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.86657008 eV/atom MT_R2SCAN = 4056.33462707 K STD_R2SCAN = 121.52194206 K === DFT corrections end ===