======================================================================================================= 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: 5.5257063799999999 0.0000000000000000 -12.761071910000002 11.972363829999999 -5.2096852599999997 4.7854038599999997 -4.6047552999999999 -13.024213150000000 -1.5951366399999998 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 13.906 13.906 13.906 88.492 91.508 88.492 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 2.6295138205680607E-002 6.1870879722993107E-002 -2.4748351889197238E-002 -1.0937245035658046E-003 -2.5155866840379799E-002 -6.6717723467167811E-002 -6.6977193850315739E-002 2.6790877540126292E-002 -1.0716351016050518E-002 In SUPER-cell, number of atoms: 117 117 total: 234 POSCAR_STRCT atoms = 234 Accepted radius = 14 with 234 atoms ==================================================================================================== /data/qhong7/qhong7/sluschi_auto/b40ed2f5-75d0-4958-9eca-8cfc86f6ae43/HfN/Dir_lammps ['Hf', 'N'] elements: ['Hf', 'N'] counts: [117, 117] solid atom IDs: 1:234 liquid atom IDs: 235:468 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 = -6504.47732 Pressure trial 2: scale=0.995 Pressure = 25962.6544 Pressure trial 3: scale=0.9974999999999999 Pressure = 9772.10656 Pressure trial 4: scale=0.9999999999999999 Pressure = -6504.46928 Pressure trial 5: scale=0.9987499999999999 Pressure = 1626.617647 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=0.9987499999999999 Pressure = 28590.1274 Pressure trial 2: scale=1.0087499999999998 Pressure = -35747.035 Pressure trial 3: scale=1.00375 Pressure = -4224.902615 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=1.00375 Pressure = 27050.3553 Pressure trial 2: scale=1.01375 Pressure = -36489.1706 Pressure trial 3: scale=1.00875 Pressure = -5443.626534 Pressure trial 4: scale=1.0037500000000001 Pressure = 26368.181 Pressure trial 5: scale=1.00625 Pressure = 11658.68149 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=1.00625 Pressure = 57446.8098 Pressure trial 2: scale=1.01625 Pressure = -7812.62112 Pressure trial 3: scale=1.0112500000000002 Pressure = 17201.57599 Pressure trial 4: scale=1.0137500000000002 Pressure = -3341.90501 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 = 6626.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2044.9288524999999 6616.4462552740133 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=1.0137500000000002 Pressure = 179282.892 Pressure trial 2: scale=1.0237500000000002 Pressure = 113807.3172 Pressure trial 3: scale=1.0337500000000002 Pressure = 63587.87393 Pressure trial 4: scale=1.0437500000000002 Pressure = 35788.7256 Pressure trial 5: scale=1.0537500000000002 Pressure = 9616.91291 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 = 9761.60 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2859.9890240000004 9750.6125937526158 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=1.0537500000000002 Pressure = 43659.6323 Pressure trial 2: scale=1.0637500000000002 Pressure = 23909.4429 Pressure trial 3: scale=1.0737500000000002 Pressure = -4905.24033 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 1/1 resolved; 1/5 attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 5, '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 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 2891.45 K Uncertainty = 14259.58 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 2891.4451080000003 14317.539677338509 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 resolved; 0/5 attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0537500000000002 Pressure = 30909.80158 Pressure trial 2: scale=1.0637500000000002 Pressure = -2531.19255 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 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 3200 | 1 | 0 | 1 3600 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3278.76 K Uncertainty = 13769.41 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3278.7642790000000 13783.032058888028 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 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 3600.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 resolved; 1/8 attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0637500000000002 Pressure = -1762.997908 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0637500000000002 Pressure = -12323.94366 Pressure trial 2: scale=1.0587500000000003 Pressure = 7184.92157 Pressure trial 3: scale=1.0612500000000002 Pressure = 9718.6899 Pressure trial 4: scale=1.0637500000000002 Pressure = -5170.22854 Pressure trial 5: scale=1.0625000000000002 Pressure = -2220.76085 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 resolved; 3/8 attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0625000000000002 Pressure = 9344.80442 Pressure trial 2: scale=1.0725000000000002 Pressure = -21122.9264 Pressure trial 3: scale=1.0675000000000003 Pressure = -15843.52396 Pressure trial 4: scale=1.0625000000000004 Pressure = 1276.10082 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 resolved; 4/8 attempts 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=1.0737500000000002 Pressure = 2150.57122 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0737500000000002 Pressure = -7037.932854 Pressure trial 2: scale=1.0687500000000003 Pressure = 2382.732382 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=1.0687500000000003 Pressure = 5728.298345 Pressure trial 2: scale=1.0787500000000003 Pressure = -11691.98352 Pressure trial 3: scale=1.0737500000000004 Pressure = -4754.632209 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 resolved; 4/8 attempts Wrote summary.csv and summary.out for 13 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 3} 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 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3580.90 K Uncertainty = 10252.48 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3580.9031413758421 10241.461807761765 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 1 3 4 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 1 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 resolved; 4/8 attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 resolved; 4/8 attempts 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=1.0737500000000004 Pressure = 16548.4272 Pressure trial 2: scale=1.0837500000000004 Pressure = -7738.937597 Pressure trial 3: scale=1.0787500000000005 Pressure = 10768.8569 Pressure trial 4: scale=1.0812500000000005 Pressure = -5875.53602 Pressure trial 5: scale=1.0800000000000005 Pressure = -5368.01141 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 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 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 1 | 1 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3579.78 K Uncertainty = 10809.40 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3579.7819168637184 10817.682831843153 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 1 3 4 4000 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 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 resolved; 4/8 attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 resolved; 4/8 attempts 3600, 3600, 4 Adaptive temp step = 100 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=1.0800000000000005 Pressure = 2301.36089 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 resolved; 2/8 attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0800000000000005 Pressure = -3051.36223 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=1.0800000000000005 Pressure = -69.21614 Production: at most 10 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 resolved; 4/8 attempts 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 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 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.05 K Uncertainty = 110.46 K ==================================== jobs_to_run.out Jobs completed === running MPFit === Melting temperature and std error: 3519.0350732120228 110.97503578389818 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 1 3 4 4000 0 4 4 current fit 1 3519.0350732120228 110.97503578389818 possibilities: current fit 0 3519.0350732120228 110.97503578389818 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 -10.767811 0.129332 1002.695731 12.034355 -1302.053034 0.00000029 up 0.00000000e+00 P-1 (2) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.702723 0.192073 1489.126820 12.158999 3474.999598 -0.00000003 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 1.35666490e-08 Both original halves agree 11100 RESOLVED 2000/1 -10.619521 0.256957 1992.159300 12.359667 2667.714764 0.00000011 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.425154 0.364974 2829.608085 12.985518 -15327.209770 -0.00003293 down 2.92109105e-07 P1 (1) solid solid solid 1.20188154e-07 4.64030057e-07 Both original halves agree 11100 RESOLVED 3200/1 -10.386246 0.411418 3189.687320 12.864867 20693.217000 -0.00002113 down 5.71769970e-07 P1 (1) solid solid solid 1.42435314e-08 1.12929641e-06 Both original halves agree 21100 RESOLVED 3200/2 -10.341306 0.419151 3249.633900 13.282163 16902.089635 -0.00001780 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21200 RESOLVED 3200/3 -10.257250 0.417473 3236.628150 13.746367 -47935.144400 -0.00002682 down 2.73770791e-07 P1 (1) solid solid solid 1.37560905e-08 3.06049240e-07 Both original halves agree 11300 RESOLVED 3200/4 -10.434110 0.409707 3176.417715 12.745433 18941.642400 -0.00002361 down 4.03884675e-08 P1 (1) solid solid solid 7.15451354e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED 3600/1 -9.758092 0.465591 3609.684595 16.471850 12060.621560 0.00000951 up 3.63489625e-05 P1 (1) liquid liquid liquid 4.06085433e-05 3.20893817e-05 Both original halves agree 31100 RESOLVED 3600/2 -9.794714 0.462067 3582.361490 16.071472 14235.719080 0.00001211 up 2.31698703e-05 P1 (1) liquid liquid liquid 1.82335409e-05 2.81061996e-05 Both original halves agree 21200 RESOLVED 3600/3 -10.186481 0.461079 3574.698820 13.926247 -199.010945 -0.00000786 down 8.97923154e-07 P1 (1) solid solid solid 7.79722691e-08 1.71787404e-06 Both original halves agree 41300 RESOLVED 3600/4 -9.814999 0.460860 3572.999810 15.671205 32325.776850 0.00000660 up 1.44438994e-05 P1 (1) liquid liquid liquid 1.24560223e-05 1.64317766e-05 Both original halves agree 31400 RESOLVED 4000/1 -9.694058 0.508419 3941.723545 16.398681 24882.502350 0.00001641 up 5.88396897e-05 P1 (1) liquid liquid liquid 5.33030235e-05 6.43763558e-05 Both original halves agree 11100 RESOLVED 4000/2 -9.699810 0.507472 3934.380665 16.212279 29352.878000 0.00002407 up 5.44120272e-05 P1 (1) liquid liquid liquid 3.58019552e-05 7.30220992e-05 Both original halves agree 11200 RESOLVED 4000/3 -9.724464 0.511945 3969.059475 15.995934 31485.382650 0.00002611 up 4.34557872e-05 P1 (1) liquid liquid liquid 4.93077424e-05 3.76038320e-05 Both original halves agree 11300 RESOLVED 4000/4 -9.729433 0.512207 3971.093960 15.983161 35088.830450 0.00002146 up 5.09958291e-05 P1 (1) liquid liquid liquid 4.89992146e-05 5.29924436e-05 Both original halves agree 11400 RESOLVED 500/1 -10.830611 0.064945 503.513039 11.865913 628.152933 -0.00000012 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 3200 | 4 | 0 | 4 3600 | 1 | 3 | 4 4000 | 0 | 4 | 4 --------------------------------------------- ==================================== Melting Point Fit (MPFit) ==================================== Tm = 3519.92 K Uncertainty = 110.52 K ==================================== Wrote /data/qhong7/qhong7/sluschi_auto/b40ed2f5-75d0-4958-9eca-8cfc86f6ae43/HfN/Dir_lammps/cost_table.out Collected 68 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 68 Total wall time = 4:13:39 Total seconds = 15219 Total GPU hours = 4.23 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3519.920320461994 STD_LMP = 110.52168404030772 SOLID (PBE present only): lammps_poteng_eV_per_atom = -10.32965974 PBE_energy_eV_per_atom = -11.75541740 N_solid_PBE = 5 SEM_lammps_solid_PBE = 4.21116058e-02 eV/atom SEM_PBE_solid = 3.94516297e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.78010513 PBE_energy_eV_per_atom = -11.21190141 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 2.22369185e-02 eV/atom SEM_PBE_liquid = 2.15294366e-02 eV/atom DH_LMP_raw_PBE = 0.54955462 eV/atom DH_LMP_PBE = 0.54955462 eV/atom DH_PBE = 0.54351599 eV/atom STD_DH_LMP_PBE = 4.76221366e-02 eV/atom STD_DH_PBE = 4.49438285e-02 eV/atom COV_DH_PBE_LMP = 2.13899147e-03 (eV/atom)^2 Cp_solid_PBE = 4.40342949e-04 eV/atom/K Cp_liquid_PBE = 4.40342949e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.54351599 eV/atom MT_PBE = 3481.24267057 K STD_PBE = 110.66389208 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3519.920320461994 STD_LMP = 110.52168404030772 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -10.32965974 R2SCAN_energy_eV_per_atom = -29.93155978 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 4.21116058e-02 eV/atom SEM_R2SCAN_solid = 4.30887482e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.78010513 R2SCAN_energy_eV_per_atom = -29.35349356 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 2.22369185e-02 eV/atom SEM_R2SCAN_liquid = 2.40910428e-02 eV/atom DH_LMP_raw_R2SCAN = 0.54955462 eV/atom DH_LMP_R2SCAN = 0.54955462 eV/atom DH_R2SCAN = 0.57806621 eV/atom STD_DH_LMP_R2SCAN = 4.76221366e-02 eV/atom STD_DH_R2SCAN = 4.93661682e-02 eV/atom COV_DH_R2SCAN_LMP = 2.34853290e-03 (eV/atom)^2 Cp_solid_R2SCAN = 4.40342949e-04 eV/atom/K Cp_liquid_R2SCAN = 4.40342949e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.57806621 eV/atom MT_R2SCAN = 3702.53830789 K STD_R2SCAN = 117.23172014 K === DFT corrections end ===