======================================================================================================= 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: 5.5057107200000006 5.5197254900000008 7.7859888100000001 11.011456600000001 -5.5197862100000004 0.0000000000000000 5.5057107200000006 5.5197254900000008 -7.7859888100000001 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.018 12.317 11.018 77.161 89.925 77.161 In UNIT-cell, number of atoms: 4 4 12 total: 20 Inverse Matrix is: 3.0271756479335363E-002 6.0542846954233787E-002 3.0271756479335363E-002 6.0389319440321255E-002 -6.0389126614925966E-002 6.0389319440321255E-002 6.4217919162408862E-002 0.0000000000000000 -6.4217919162408862E-002 In SUPER-cell, number of atoms: 24 24 72 total: 120 POSCAR_STRCT atoms = 120 Accepted radius = 11 with 120 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/0d47a470-0de6-414a-adbb-bbcf5276156a/La4Cr4O12/Dir_lammps ['La', 'Cr', 'O'] elements: ['La', 'Cr', 'O'] counts: [24, 24, 72] solid atom IDs: 1:120 liquid atom IDs: 121:240 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 = 17301.5526 Pressure trial 2: scale=1.01 Pressure = -22826.3128 Pressure trial 3: scale=1.0050000000000001 Pressure = -2470.70723 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=1.0050000000000001 Pressure = 18604.3942 Pressure trial 2: scale=1.0150000000000001 Pressure = -20969.0787 Pressure trial 3: scale=1.0100000000000002 Pressure = -1410.87149 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=1.0100000000000002 Pressure = 29618.5626 Pressure trial 2: scale=1.0200000000000002 Pressure = -8477.08643 Pressure trial 3: scale=1.0150000000000003 Pressure = 9040.02345 Pressure trial 4: scale=1.0175000000000003 Pressure = 2624.907566 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=1.0175000000000003 Pressure = 58058.1391 Pressure trial 2: scale=1.0275000000000003 Pressure = 45539.9507 Pressure trial 3: scale=1.0375000000000003 Pressure = 23583.38862 Pressure trial 4: scale=1.0475000000000003 Pressure = 7338.05283 Pressure trial 5: scale=1.0575000000000003 Pressure = -9089.89072 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 6635.0976252131122 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=1.0575000000000003 Pressure = 37658.4862 Pressure trial 2: scale=1.0675000000000003 Pressure = 14292.84104 Pressure trial 3: scale=1.0775000000000003 Pressure = 6056.98365 Pressure trial 4: scale=1.0875000000000004 Pressure = 1971.09446 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10800.464769377542 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 2400.0000000000000 K 2400, 2400, 1 Adaptive temp step = 100 2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/1, step_param=1000 Pressure trial 1: scale=1.0575000000000003 Pressure = 15682.57943 Pressure trial 2: scale=1.0675000000000003 Pressure = -11677.285514 Pressure trial 3: scale=1.0625000000000004 Pressure = 6417.288119 Pressure trial 4: scale=1.0650000000000004 Pressure = 5184.97954 Pressure trial 5: scale=1.0675000000000003 Pressure = -870.082779 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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': 5, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10442.792602050940 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2400.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 2400, 2400, 4 Adaptive temp step = 100 2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/2, step_param=1100 Pressure trial 1: scale=1.0675000000000003 Pressure = 3461.374214 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0675000000000003 Pressure = 11352.64386 Pressure trial 2: scale=1.0775000000000003 Pressure = -14276.36694 Pressure trial 3: scale=1.0725000000000005 Pressure = -2145.824 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0725000000000005 Pressure = -4574.403233 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0875000000000004 Pressure = 6301.31102 Pressure trial 2: scale=1.0975000000000004 Pressure = -5950.471024 Pressure trial 3: scale=1.0925000000000005 Pressure = -6915.50348 Pressure trial 4: scale=1.0875000000000006 Pressure = -637.5036 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0875000000000006 Pressure = 1451.20875 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0875000000000006 Pressure = 739.23942 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2415.3869889735997 8653.7281517072024 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.0575000000000003 Pressure = -1513.7184 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0575000000000003 Pressure = -10498.10062 Pressure trial 2: scale=1.0525000000000004 Pressure = -135.358823 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0525000000000004 Pressure = -4838.06036 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2501.1494731464436 176.52735101482094 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.1494731464436 176.52735101482094 possibilities: current fit 0 2501.1494731464436 176.52735101482094 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2600, 2600, 4 Adaptive temp step = 100 2600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/1, step_param=1000 Pressure trial 1: scale=1.0725000000000005 Pressure = 12300.31105 Pressure trial 2: scale=1.0825000000000005 Pressure = -602.18103 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/2, step_param=1100 Pressure trial 1: scale=1.0825000000000005 Pressure = -4286.3514 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/3, step_param=1200 Pressure trial 1: scale=1.0825000000000005 Pressure = 248.29026 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/4, step_param=1300 Pressure trial 1: scale=1.0825000000000005 Pressure = 1291.08123 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 8 Adaptive temp step = 100 2400 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/5, step_param=1400 Pressure trial 1: scale=1.0725000000000005 Pressure = -7874.780264 Pressure trial 2: scale=1.0675000000000006 Pressure = 3648.09098 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/6, step_param=1500 Pressure trial 1: scale=1.0675000000000006 Pressure = 7210.4343 Pressure trial 2: scale=1.0775000000000006 Pressure = 3297.04223 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/7, step_param=1600 Pressure trial 1: scale=1.0775000000000006 Pressure = -6356.595733 Pressure trial 2: scale=1.0725000000000007 Pressure = -3600.113736 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/8, step_param=1700 Pressure trial 1: scale=1.0725000000000007 Pressure = 2355.71787 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 13} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2346.5806250787673 75.665053199577883 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 5 8 2600 0 4 4 2800 0 4 4 current fit 1 2346.5806250787673 75.665053199577883 possibilities: current fit 0 2346.5806250787673 75.665053199577883 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 maise_half maise_quarter maise_eighth 1000/1 -8.116395 0.128381 997.352665 12.683854 -2172.036063 0.00000055 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 5.97868949e-08 Both original halves agree 11100 RESOLVED 0.998040 0.996862 0.991347 1500/1 -8.041889 0.194358 1509.913285 12.854065 3956.066299 -0.00000214 down 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 6.29424000e-08 Both original halves agree 11100 RESOLVED 0.862368 0.939739 0.947478 2000/1 -7.861633 0.262170 2036.723155 13.739085 -6424.826590 -0.00001566 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.838269 0.893419 0.912573 2000/2 -7.843710 0.261554 2031.940020 13.839542 11241.800522 -0.00000949 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.834417 0.876036 0.917605 2000/3 -7.864732 0.262955 2042.822260 13.753611 -1655.469935 -0.00001180 down 1.39161460e-06 P1 (1) solid solid solid 6.19613309e-08 2.62313014e-06 Both original halves agree 11300 RESOLVED 0.840952 0.900616 0.912412 2000/4 -7.909070 0.256617 1993.578995 13.123730 27345.099150 -0.00000914 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.877354 0.916718 0.896692 2400/1 -7.706475 0.306348 2379.923815 14.744803 916.683016 -0.00000237 down 4.67324855e-07 P1 (1) solid solid solid 0.00000000e+00 3.62840238e-07 Both original halves agree 21100 RESOLVED 0.830258 0.836935 0.854099 2400/2 -7.752024 0.308375 2395.674955 14.324176 789.090004 -0.00000519 down 0.00000000e+00 P1 (1) solid solid solid 1.35422037e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED 0.816530 0.837317 0.847183 2400/3 -7.494644 0.305818 2375.808270 18.168240 5265.589149 0.00000431 up 4.69738638e-05 P1 (1) liquid liquid liquid 4.21352049e-05 5.03680912e-05 Both original halves agree 51300 RESOLVED 0.682954 0.669547 0.676572 2400/4 -7.665513 0.312191 2425.323070 15.147221 2313.561442 -0.00000030 down 8.69336358e-07 P1 (1) solid solid solid 0.00000000e+00 1.75112633e-06 Both original halves agree 21400 RESOLVED 0.837615 0.840878 0.857635 2400/5 -7.491192 0.306769 2383.200740 18.491345 -2045.027741 0.00000293 up 3.68346265e-05 P1 (1) liquid liquid liquid 4.46122732e-05 2.90569799e-05 Both original halves agree 71500 RESOLVED 0.686197 0.681420 0.683055 2400/6 -7.509545 0.305924 2376.633775 18.086982 -2053.872216 0.00000585 up 3.22323699e-05 P1 (1) liquid liquid liquid 3.19208198e-05 3.25439201e-05 Both original halves agree 31600 RESOLVED 0.682770 0.696181 0.705865 2400/7 -7.492267 0.304347 2364.382245 18.169772 -4356.395865 0.00000412 up 3.06382936e-05 P1 (1) liquid liquid liquid 3.07236787e-05 3.05529085e-05 Both original halves agree 51700 RESOLVED 0.667409 0.683739 0.685842 2400/8 -7.511178 0.304483 2365.440295 17.843854 3533.914859 0.00000637 up 3.81424228e-05 P1 (1) liquid liquid liquid 4.18166589e-05 3.44681867e-05 Both original halves agree 31800 RESOLVED 0.691001 0.702390 0.691409 2600/1 -7.519126 0.331662 2576.587475 16.780758 14919.437816 0.00000705 up 3.34519773e-05 P1 (1) liquid liquid liquid 2.97154555e-05 3.71884992e-05 Both original halves agree 11100 RESOLVED 0.706398 0.716414 0.730237 2600/2 -7.524085 0.330829 2570.112750 16.536826 25075.293225 0.00000897 up 3.46587437e-05 P1 (1) liquid liquid liquid 4.04865667e-05 2.88309207e-05 Both original halves agree 11200 RESOLVED 0.704214 0.723565 0.727844 2600/3 -7.464452 0.332464 2582.815195 18.578532 2377.274330 0.00000615 up 5.61941174e-05 P1 (1) liquid liquid liquid 5.75126054e-05 5.48756295e-05 Both original halves agree 21300 RESOLVED 0.682112 0.685372 0.691248 2600/4 -7.504844 0.332960 2586.665580 16.637806 23396.779900 0.00001315 up 5.56977522e-05 P1 (1) liquid liquid liquid 4.52930490e-05 6.02974824e-05 Both original halves agree 11400 RESOLVED 0.697863 0.718871 0.724627 2800/1 -7.459815 0.361906 2811.540935 17.368131 13935.340855 0.00000755 up 4.80103523e-05 P1 (1) liquid liquid liquid 5.04574767e-05 4.55632279e-05 Both original halves agree 11100 RESOLVED 0.698528 0.699033 0.710750 2800/2 -7.462927 0.361205 2806.094665 17.228821 11797.772371 0.00000833 up 4.72783472e-05 P1 (1) liquid liquid liquid 4.01431003e-05 5.44135941e-05 Both original halves agree 11200 RESOLVED 0.692180 0.708742 0.722051 2800/3 -7.460515 0.360119 2797.655320 17.399505 11946.119965 0.00000501 up 4.36584805e-05 P1 (1) liquid liquid liquid 3.23863231e-05 5.49306378e-05 Both original halves agree 11300 RESOLVED 0.687813 0.698055 0.720964 2800/4 -7.455097 0.358959 2788.647390 17.460598 16893.559055 0.00000839 up 6.10891827e-05 P1 (1) liquid liquid liquid 7.93139594e-05 3.37672619e-05 Both original halves agree 11400 RESOLVED 0.689380 0.716941 0.727670 500/1 -8.188949 0.063915 496.537306 12.473556 738.708142 0.00000016 up 0.00000000e+00 Pm-3m (221) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.996749 0.996691 0.996577 ====================================================================================================================================================== Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 13} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/0d47a470-0de6-414a-adbb-bbcf5276156a/La4Cr4O12/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 74 Total wall time = 3:54:47 Total seconds = 14087 Total GPU hours = 3.91 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = Unknown N rows with PBE energy = 0 MT_LMP = 2346.5806250787673 STD_LMP = 75.66505319957788 SOLID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_solid_PBE = 0 SEM_lammps_solid_PBE = N/A SEM_PBE_solid = N/A LIQUID (PBE present only): lammps_poteng_eV_per_atom = N/A PBE_energy_eV_per_atom = N/A N_liquid_PBE = 0 SEM_lammps_liquid_PBE = N/A SEM_PBE_liquid = N/A DH_LMP_raw_PBE = N/A DH_LMP_PBE = N/A DH_PBE = N/A STD_DH_LMP_PBE = N/A STD_DH_PBE = N/A COV_DH_PBE_LMP = N/A MT_PBE = N/A STD_PBE = N/A === R2SCAN correction === N rows with R2SCAN energy = 0 MT_LMP = 2346.5806250787673 STD_LMP = 75.66505319957788 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_solid_R2SCAN = 0 SEM_lammps_solid_R2SCAN = N/A SEM_R2SCAN_solid = N/A LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = N/A R2SCAN_energy_eV_per_atom = N/A N_liquid_R2SCAN = 0 SEM_lammps_liquid_R2SCAN = N/A SEM_R2SCAN_liquid = N/A DH_LMP_raw_R2SCAN = N/A DH_LMP_R2SCAN = N/A DH_R2SCAN = N/A STD_DH_LMP_R2SCAN = N/A STD_DH_R2SCAN = N/A COV_DH_R2SCAN_LMP = N/A MT_R2SCAN = N/A STD_R2SCAN = N/A === DFT corrections end ===