======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -10.797829260000000 -6.2341274700000007 8.8163902800000002 0.0000000000000000 8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.798 10.798 10.180 90.000 90.000 90.000 In UNIT-cell, number of atoms: 1 2 total: 3 Inverse Matrix is: -1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002 -1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002 -9.2611206930678952E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 36 72 total: 108 POSCAR_STRCT atoms = 108 Accepted radius = 11 with 108 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/3404d511-3f34-4c4e-a032-3e3b77cb8b2a/ZrO2/Dir_lammps ['Zr', 'O'] elements: ['Zr', 'O'] counts: [36, 72] solid atom IDs: 1:108 liquid atom IDs: 109:216 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 = 35124.3268 Pressure trial 2: scale=1.01 Pressure = -8595.621263 Pressure trial 3: scale=1.0050000000000001 Pressure = 11369.34776 Pressure trial 4: scale=1.0075 Pressure = -511.96763 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=1.0075 Pressure = 39540.229 Pressure trial 2: scale=1.0175 Pressure = -7405.248668 Pressure trial 3: scale=1.0125000000000002 Pressure = 13512.02227 Pressure trial 4: scale=1.0150000000000001 Pressure = 118.064507 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=1.0150000000000001 Pressure = 36181.8615 Pressure trial 2: scale=1.0250000000000001 Pressure = -7283.07347 Pressure trial 3: scale=1.0200000000000002 Pressure = 12924.69431 Pressure trial 4: scale=1.0225000000000002 Pressure = 3031.175872 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=1.0225000000000002 Pressure = 31672.65494 Pressure trial 2: scale=1.0325000000000002 Pressure = 11180.99419 Pressure trial 3: scale=1.0425000000000002 Pressure = -496.97779 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 6642.2502876920853 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=1.0425000000000002 Pressure = 42344.3179 Pressure trial 2: scale=1.0525000000000002 Pressure = 27636.5799 Pressure trial 3: scale=1.0625000000000002 Pressure = 12909.6204 Pressure trial 4: scale=1.0725000000000002 Pressure = -9839.28364 Pressure trial 5: scale=1.0675000000000003 Pressure = -756.892815 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 10821.733452704269 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=1.0425000000000002 Pressure = 32549.4172 Pressure trial 2: scale=1.0525000000000002 Pressure = 10485.31069 Pressure trial 3: scale=1.0625000000000002 Pressure = -22712.034642 Pressure trial 4: scale=1.0575000000000003 Pressure = -25455.681906 Pressure trial 5: scale=1.0525000000000004 Pressure = 18005.7949 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 10402.123136057700 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=1.0525000000000004 Pressure = -17069.14345 Pressure trial 2: scale=1.0475000000000005 Pressure = 10170.17645 Pressure trial 3: scale=1.0500000000000005 Pressure = 13769.6523 Pressure trial 4: scale=1.0525000000000004 Pressure = 1582.25672 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = 15125.86307 Pressure trial 2: scale=1.0625000000000004 Pressure = -27708.242238 Pressure trial 3: scale=1.0575000000000006 Pressure = -22201.59088 Pressure trial 4: scale=1.0525000000000007 Pressure = 14385.87581 Pressure trial 5: scale=1.0550000000000006 Pressure = -7280.36621 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=1.0550000000000006 Pressure = -19065.28031 Pressure trial 2: scale=1.0500000000000007 Pressure = 17180.6134 Pressure trial 3: scale=1.0525000000000007 Pressure = 16875.11921 Pressure trial 4: scale=1.0550000000000006 Pressure = 7779.846 Pressure trial 5: scale=1.0575000000000006 Pressure = -2919.731781 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=1.0675000000000003 Pressure = 2402.79554 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=1.0675000000000003 Pressure = -3711.66351 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=1.0675000000000003 Pressure = 5706.83793 Pressure trial 2: scale=1.0775000000000003 Pressure = -10283.203279 Pressure trial 3: scale=1.0725000000000005 Pressure = -10843.07566 Pressure trial 4: scale=1.0675000000000006 Pressure = 5177.51262 Pressure trial 5: scale=1.0700000000000005 Pressure = 3774.30344 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': 6, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2402.5363368000003 9541.5238304974573 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 2 2 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=1.0425000000000002 Pressure = -29069.61625 Pressure trial 2: scale=1.0375000000000003 Pressure = 3711.24126 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=1.0375000000000003 Pressure = -7814.725692 Pressure trial 2: scale=1.0325000000000004 Pressure = -2252.55721 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=1.0325000000000004 Pressure = 4019.23928 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': 9, 'liquid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2411.2992966407173 152.39487361685553 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 2 4 2800 0 4 4 current fit 1 2411.2992966407173 152.39487361685553 possibilities: current fit 0 2411.2992966407173 152.39487361685553 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=1.0575000000000006 Pressure = 13894.41839 Pressure trial 2: scale=1.0675000000000006 Pressure = -12578.799798 Pressure trial 3: scale=1.0625000000000007 Pressure = 11451.87137 Pressure trial 4: scale=1.0650000000000006 Pressure = -17980.74762 Pressure trial 5: scale=1.0637500000000006 Pressure = -21807.494198 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=1.0637500000000006 Pressure = -513.72237 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=1.0637500000000006 Pressure = -14228.772472 Pressure trial 2: scale=1.0587500000000007 Pressure = -6499.04905 Pressure trial 3: scale=1.0537500000000009 Pressure = 15831.7163 Pressure trial 4: scale=1.0562500000000008 Pressure = 2397.59653 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=1.0562500000000008 Pressure = 22990.1876 Pressure trial 2: scale=1.0662500000000008 Pressure = -1274.73881 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=1.0575000000000006 Pressure = 6513.86751 Pressure trial 2: scale=1.0675000000000006 Pressure = 322.61876 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 = -13839.57133 Pressure trial 2: scale=1.0625000000000007 Pressure = -7105.384284 Pressure trial 3: scale=1.0575000000000008 Pressure = -872.40481 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=1.0575000000000008 Pressure = 2726.69202 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=1.0575000000000008 Pressure = -224.30931 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': 9, 'liquid': 14} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2310.6687696828776 86.749079070654375 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 2 6 8 2600 0 4 4 2800 0 4 4 current fit 1 2310.6687696828776 86.749079070654375 possibilities: current fit 0 2310.6687696828776 86.749079070654375 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 -9.320379 0.130106 1011.224626 12.160841 3440.869997 -0.00000081 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.246833 0.196736 1529.091575 12.406813 -214.932783 -0.00000587 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -9.161764 0.257317 1999.947580 12.484303 17039.574280 -0.00000321 down 0.00000000e+00 solid solid solid 2.94810074e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -9.160963 0.255586 1986.496115 12.560155 13812.125280 -0.00000404 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -9.154292 0.255216 1983.622025 12.602707 10714.151580 0.00000045 up 0.00000000e+00 solid solid solid 0.00000000e+00 4.00702637e-08 Both original halves agree 11300 RESOLVED 2000/4 -9.157233 0.259400 2016.138915 12.630239 3934.305903 -0.00000336 down 0.00000000e+00 solid solid solid 1.45174596e-08 0.00000000e+00 Both original halves agree 11400 RESOLVED 2400/1 -9.037898 0.309654 2406.733460 13.282296 -20415.703160 -0.00000960 down 1.72227855e-07 solid solid solid 1.89160840e-07 1.55294869e-07 Both original halves agree 11100 RESOLVED 2400/2 -8.942706 0.309795 2407.827320 14.558837 22084.193253 0.00000659 up 3.44615283e-05 liquid liquid liquid 3.47884152e-05 3.41346415e-05 Both original halves agree 11200 RESOLVED 2400/3 -8.918233 0.306079 2378.942135 15.139654 12478.498384 0.00000420 up 2.57849598e-05 liquid liquid liquid 2.74018587e-05 2.41680610e-05 Both original halves agree 21300 RESOLVED 2400/4 -9.067406 0.308914 2400.974465 12.838824 14785.331865 -0.00001120 down 0.00000000e+00 solid solid solid 1.12369393e-07 0.00000000e+00 Both original halves agree 11400 RESOLVED 2400/5 -8.928558 0.307363 2388.925850 14.797643 13915.049848 0.00000551 up 2.81852827e-05 liquid liquid liquid 2.19131849e-05 3.44573805e-05 Both original halves agree 11500 RESOLVED 2400/6 -8.901732 0.307459 2389.667640 16.274909 -4780.240055 0.00000354 up 3.22913856e-05 liquid liquid liquid 3.61819061e-05 2.84008652e-05 Both original halves agree 31600 RESOLVED 2400/7 -8.905230 0.312415 2428.189760 15.801431 2123.100381 0.00000276 up 2.57649748e-05 liquid liquid liquid 2.32047235e-05 2.83252261e-05 Both original halves agree 31700 RESOLVED 2400/8 -8.936245 0.313754 2438.595105 15.031266 12854.052860 0.00000295 up 1.87886021e-05 liquid liquid liquid 2.06414570e-05 1.69357472e-05 Both original halves agree 11800 RESOLVED 2600/1 -8.858700 0.333065 2588.686160 15.883917 1185.759825 0.00000478 up 3.26686013e-05 liquid liquid liquid 3.71349076e-05 2.82022949e-05 Both original halves agree 21100 RESOLVED 2600/2 -8.871062 0.334913 2603.053640 16.130434 1133.581273 0.00000484 up 3.41084201e-05 liquid liquid liquid 3.30555216e-05 3.51613185e-05 Both original halves agree 21200 RESOLVED 2600/3 -8.894012 0.330599 2569.524235 14.681083 16227.559117 0.00000808 up 2.51517297e-05 liquid liquid liquid 1.97765611e-05 3.05268982e-05 Both original halves agree 11300 RESOLVED 2600/4 -8.885598 0.335298 2606.046565 15.124658 14594.047235 0.00000464 up 5.72395674e-05 liquid liquid liquid 6.19623538e-05 5.25167810e-05 Both original halves agree 11400 RESOLVED 2800/1 -8.841076 0.355999 2766.940595 15.337142 11267.505458 0.00000779 up 3.62180436e-05 liquid liquid liquid 2.96764400e-05 4.27596471e-05 Both original halves agree 11100 RESOLVED 2800/2 -8.838285 0.352841 2742.394600 15.293998 12417.388622 0.00000326 up 4.64682699e-05 liquid liquid liquid 4.29255291e-05 5.00110107e-05 Both original halves agree 11200 RESOLVED 2800/3 -8.843326 0.360032 2798.283940 15.273974 9686.427895 0.00000632 up 3.16720590e-05 liquid liquid liquid 3.18017435e-05 3.01668670e-05 Both original halves agree 11300 RESOLVED 2800/4 -8.851877 0.360158 2799.262955 15.196650 28043.308500 0.00000286 up 4.78701476e-05 liquid liquid liquid 6.49744474e-05 2.91848381e-05 Both original halves agree 11400 RESOLVED 500/1 -9.386623 0.063969 497.185466 11.950928 216.735021 -0.00000008 down 6.94524937e-09 solid solid solid 1.51544635e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 9, 'liquid': 14} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/3404d511-3f34-4c4e-a032-3e3b77cb8b2a/ZrO2/Dir_lammps/cost_table.out Collected 93 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 93 Total wall time = 25:49:06 Total seconds = 92946 Total GPU hours = 25.82 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 16 MT_LMP = 2310.6687696828776 STD_LMP = 86.74907907065437 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.12611597 PBE_energy_eV_per_atom = -9.22292318 N_solid_PBE = 6 SEM_lammps_solid_PBE = 2.53434934e-02 eV/atom SEM_PBE_solid = 2.56695891e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.90118477 PBE_energy_eV_per_atom = -8.99670873 N_liquid_PBE = 10 SEM_lammps_liquid_PBE = 1.12139819e-02 eV/atom SEM_PBE_liquid = 1.12255871e-02 eV/atom DH_LMP_raw_PBE = 0.22493120 eV/atom DH_LMP_PBE = 0.22493120 eV/atom DH_PBE = 0.22621445 eV/atom STD_DH_LMP_PBE = 2.77136437e-02 eV/atom STD_DH_PBE = 2.80168094e-02 eV/atom COV_DH_PBE_LMP = 7.76083137e-04 (eV/atom)^2 Cp_solid_PBE = 2.93842014e-04 eV/atom/K Cp_liquid_PBE = 2.68357832e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 346.67 K DH_raw_PBE = 0.22621445 eV/atom MT_PBE = 2323.85126395 K STD_PBE = 87.69922831 K === R2SCAN correction === N rows with R2SCAN energy = 16 MT_LMP = 2310.6687696828776 STD_LMP = 86.74907907065437 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.12611597 R2SCAN_energy_eV_per_atom = -14.93843426 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 2.53434934e-02 eV/atom SEM_R2SCAN_solid = 2.89219127e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.90118477 R2SCAN_energy_eV_per_atom = -14.65701788 N_liquid_R2SCAN = 10 SEM_lammps_liquid_R2SCAN = 1.12139819e-02 eV/atom SEM_R2SCAN_liquid = 1.29715174e-02 eV/atom DH_LMP_raw_R2SCAN = 0.22493120 eV/atom DH_LMP_R2SCAN = 0.22493120 eV/atom DH_R2SCAN = 0.28141638 eV/atom STD_DH_LMP_R2SCAN = 2.77136437e-02 eV/atom STD_DH_R2SCAN = 3.16975914e-02 eV/atom COV_DH_R2SCAN_LMP = 8.76999059e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.93842014e-04 eV/atom/K Cp_liquid_R2SCAN = 2.68357832e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 346.67 K DH_raw_R2SCAN = 0.28141638 eV/atom MT_R2SCAN = 2890.92859803 K STD_R2SCAN = 114.44900868 K === DFT corrections end ===