======================================================================================================= 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 -11.464000000000000 0.0000000000000000 11.464000000000000 0.0000000000000000 11.464000000000000 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.464 11.464 11.464 90.000 90.000 90.000 In UNIT-cell, number of atoms: 2 total: 2 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 8.7229588276343334E-002 0.0000000000000000 8.7229588276343334E-002 -0.0000000000000000 -8.7229588276343334E-002 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 128 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] solid atom IDs: 1:128 liquid atom IDs: 129:256 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 = -81509.365 Pressure trial 2: scale=0.995 Pressure = -50458.8866 Pressure trial 3: scale=0.99 Pressure = -17060.352086 Pressure trial 4: scale=0.985 Pressure = 18807.7808 Pressure trial 5: scale=0.9874999999999999 Pressure = 762.23828 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=0.9874999999999999 Pressure = 50075.3378 Pressure trial 2: scale=0.9974999999999999 Pressure = -23669.482728 Pressure trial 3: scale=0.9924999999999999 Pressure = 12116.05649 Pressure trial 4: scale=0.9949999999999999 Pressure = -4292.55968 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=0.9949999999999999 Pressure = 42824.2257 Pressure trial 2: scale=1.005 Pressure = -22950.867949 Pressure trial 3: scale=0.9999999999999999 Pressure = 12683.00161 Pressure trial 4: scale=1.0025 Pressure = -6588.34292 Pressure trial 5: scale=1.00125 Pressure = 3642.01145 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 = 48384.3235 Pressure trial 2: scale=1.01125 Pressure = -19302.31924 Pressure trial 3: scale=1.00625 Pressure = 18033.20324 Pressure trial 4: scale=1.00875 Pressure = -1699.702665 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 1514.7393730000001 7258.0960299849276 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K 1750, 1750, 1 Adaptive temp step = 100 1750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/1, step_param=1000 Pressure trial 1: scale=1.00875 Pressure = -25592.24976 Pressure trial 2: scale=1.0037500000000001 Pressure = 7887.56961 Pressure trial 3: scale=1.00625 Pressure = -12037.77577 Pressure trial 4: scale=1.0050000000000001 Pressure = 217.711558 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 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': 4, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1771.8571099999999 6968.1015321223795 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K 1875, 1875, 1 Adaptive temp step = 100 1875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/1, step_param=1000 Pressure trial 1: scale=1.00875 Pressure = -12023.40138 Pressure trial 2: scale=1.0037500000000001 Pressure = 16889.93136 Pressure trial 3: scale=1.00625 Pressure = 190.92318 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 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': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1793.5516874999998 6993.4824958295221 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 0 1 1 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1750.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K 1750, 1750, 4 Adaptive temp step = 100 1750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/2, step_param=1100 Pressure trial 1: scale=1.0050000000000001 Pressure = 1589.377139 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/3, step_param=1200 Pressure trial 1: scale=1.0050000000000001 Pressure = -1811.715196 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1750/4, step_param=1300 Pressure trial 1: scale=1.0050000000000001 Pressure = -609.066815 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/2, step_param=1100 Pressure trial 1: scale=1.00625 Pressure = 2159.16778 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/3, step_param=1200 Pressure trial 1: scale=1.00625 Pressure = -542.878955 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.00625 Pressure = -3213.25283 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] solid atom IDs: 1:128 liquid atom IDs: 129:256 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 4, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 1812.8908589999999 6734.2772544411264 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 3 1 4 1875 1 2 3 2000 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 1 Adaptive temp step = 100 1625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 15605.13458 Pressure trial 2: scale=1.01125 Pressure = -51983.2178 Pressure trial 3: scale=1.00625 Pressure = -25470.0074 Pressure trial 4: scale=1.0012500000000002 Pressure = 3615.58054 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 1875 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps ['Fe'] elements: ['Fe'] counts: [128] solid atom IDs: 1:128 liquid atom IDs: 129:256 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2000 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} 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: 1828.6629199999998 6613.7603917093829 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 1 0 1 1750 3 1 4 1875 1 2 3 2000 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 1625.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 1625.0000000000000 K 1625, 1625, 4 Adaptive temp step = 100 1625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/2, step_param=1100 Pressure trial 1: scale=1.0012500000000002 Pressure = 15811.19146 Pressure trial 2: scale=1.0112500000000002 Pressure = -44901.9945 Pressure trial 3: scale=1.0062500000000003 Pressure = -19630.73398 Pressure trial 4: scale=1.0012500000000004 Pressure = 13140.84963 Pressure trial 5: scale=1.0037500000000004 Pressure = -10909.58497 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/3, step_param=1200 Pressure trial 1: scale=1.0037500000000004 Pressure = -13007.15115 Pressure trial 2: scale=0.9987500000000004 Pressure = 32612.6671 Pressure trial 3: scale=1.0012500000000004 Pressure = 9955.76927 Pressure trial 4: scale=1.0037500000000004 Pressure = -6968.809484 Pressure trial 5: scale=1.0025000000000004 Pressure = 1063.11507 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1625/4, step_param=1300 Pressure trial 1: scale=1.0025000000000004 Pressure = 1091.25704 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.00625 Pressure = -3919.30116 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1875, 1875, 4 Adaptive temp step = 100 1875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 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=1.00875 Pressure = -7555.81946 Pressure trial 2: scale=1.0037500000000001 Pressure = 26322.94917 Pressure trial 3: scale=1.00625 Pressure = 18792.58296 Pressure trial 4: scale=1.00875 Pressure = -7977.42489 Pressure trial 5: scale=1.0075 Pressure = 5992.703755 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0075 Pressure = -6417.553611 Pressure trial 2: scale=1.0025000000000002 Pressure = 37838.8569 Pressure trial 3: scale=1.0050000000000001 Pressure = 22008.12009 Pressure trial 4: scale=1.0075 Pressure = 4181.302902 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0075 Pressure = 9087.261806 Pressure trial 2: scale=1.0175 Pressure = -55881.6443 Pressure trial 3: scale=1.0125000000000002 Pressure = -22972.57567 Pressure trial 4: scale=1.0075000000000003 Pressure = -1816.928827 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 1625, 1625, 4 Adaptive temp step = 100 1625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 1812.4066278548244 51.820527509363586 500 1 0 1 1000 1 0 1 1500 1 0 1 1625 4 0 4 1750 3 1 4 1875 1 3 4 2000 0 4 4 current fit 1 1812.4066278548244 51.820527509363586 possibilities: current fit 1 1812.3745906288775 51.751316338903301 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 -7.687626 0.128830 1000.578920 10.390266 -25932.944750 0.00000249 up 1.63776674e-08 solid solid solid 3.77429619e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -7.620232 0.193035 1499.237510 10.390919 16105.167750 -0.00000378 down 4.29837566e-08 solid solid solid 0.00000000e+00 9.16766652e-08 Both original halves agree 11100 RESOLVED 1625/1 -7.583222 0.210201 1632.565700 10.447984 18630.148010 -0.00001004 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1625/2 -7.574170 0.208586 1620.020655 10.524507 1711.755773 -0.00001097 down 4.61269953e-07 solid solid solid 5.93468346e-07 3.29071561e-07 Both original halves agree 11200 RESOLVED 1625/3 -7.553456 0.212557 1650.860465 10.590741 -4743.521524 -0.00000896 down 7.20332945e-07 solid solid solid 4.68270955e-07 9.72394935e-07 Both original halves agree 11300 RESOLVED 1625/4 -7.595402 0.207986 1615.362525 10.431839 18792.523075 -0.00001010 down 3.48656469e-08 solid solid solid 0.00000000e+00 9.35621759e-08 Both original halves agree 11400 RESOLVED 1750/1 -7.570307 0.225098 1748.264435 10.515927 9648.943135 -0.00000720 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED 1750/2 -7.512062 0.221842 1722.973155 10.642931 6929.784596 -0.00000201 down 2.33077961e-07 solid solid solid 4.82328297e-07 0.00000000e+00 Both original halves agree 21200 RESOLVED 1750/3 -7.412161 0.223087 1732.643450 10.874958 -1850.829313 -0.00000129 down 1.84101879e-05 liquid liquid liquid 1.36161924e-05 2.32041833e-05 Both original halves agree 11300 RESOLVED 1750/4 -7.564336 0.224861 1746.418875 10.573914 6551.812906 -0.00002086 down 0.00000000e+00 solid solid solid 0.00000000e+00 5.11306511e-07 Both original halves agree 11400 RESOLVED 1875/1 -7.385138 0.242453 1883.056635 10.948924 -3870.518628 -0.00000317 down 1.70055139e-05 liquid liquid liquid 1.22938959e-05 2.17171320e-05 Both original halves agree 11100 RESOLVED 1875/2 -7.542149 0.243616 1892.086385 10.597609 4270.842798 -0.00000309 down 0.00000000e+00 solid solid solid 0.00000000e+00 4.36789733e-08 Both original halves agree 31200 RESOLVED 1875/3 -7.385043 0.243257 1889.301215 10.854669 17569.767250 0.00000555 up 1.78535622e-05 liquid liquid liquid 1.77954579e-05 1.79116666e-05 Both original halves agree 11300 RESOLVED 1875/4 -7.385552 0.243006 1887.350030 10.949262 -5578.642718 0.00000007 up 2.75424495e-05 liquid liquid liquid 2.61166439e-05 2.89682552e-05 Both original halves agree 11400 RESOLVED 2000/1 -7.366236 0.256482 1992.010095 10.943821 8198.888720 0.00000475 up 1.98753880e-05 liquid liquid liquid 2.57131178e-05 1.40376582e-05 Both original halves agree 11100 RESOLVED 2000/2 -7.352451 0.260534 2023.481470 11.020187 -3676.376512 0.00000027 up 2.55156968e-05 liquid liquid liquid 2.79459130e-05 2.30854806e-05 Both original halves agree 11200 RESOLVED 2000/3 -7.350095 0.259527 2015.658975 11.007104 600.906347 0.00000172 up 4.55714161e-05 liquid liquid liquid 4.23471873e-05 4.87956450e-05 Both original halves agree 11300 RESOLVED 2000/4 -7.337361 0.257915 2003.141780 11.056831 -5444.197255 0.00000375 up 3.63731324e-05 liquid liquid liquid 3.60645913e-05 3.66816735e-05 Both original halves agree 11400 RESOLVED 500/1 -7.717511 0.064801 503.289811 10.185147 10574.257720 -0.00000031 down 0.00000000e+00 solid solid solid 0.00000000e+00 1.24736858e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 19 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/3d65b75c-494a-4d5e-87ec-397734a451e1/Fe2/Dir_lammps/cost_table.out Collected 78 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 19 Total log files (incl. subruns) = 78 Total wall time = 13:18:08 Total seconds = 47888 Total GPU hours = 13.30 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 1812.4066278548244 STD_LMP = 51.820527509363586 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.56396255 PBE_energy_eV_per_atom = -7.94498524 N_solid_PBE = 8 SEM_lammps_solid_PBE = 1.07011515e-02 eV/atom SEM_PBE_solid = 8.67588226e-03 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.39471074 PBE_energy_eV_per_atom = -7.80607705 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 7.79284019e-03 eV/atom SEM_PBE_liquid = 5.40195540e-03 eV/atom DH_LMP_raw_PBE = 0.16925181 eV/atom DH_LMP_PBE = 0.16925181 eV/atom DH_PBE = 0.13890819 eV/atom STD_DH_LMP_PBE = 1.32379380e-02 eV/atom STD_DH_PBE = 1.02201788e-02 eV/atom COV_DH_PBE_LMP = 1.31101291e-04 (eV/atom)^2 Cp_solid_PBE = 2.03869531e-04 eV/atom/K Cp_liquid_PBE = 2.35102083e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 140.62 K DH_raw_PBE = 0.13890819 eV/atom MT_PBE = 1487.47671094 K STD_PBE = 51.43547602 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 1812.4066278548244 STD_LMP = 51.820527509363586 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.56396255 R2SCAN_energy_eV_per_atom = -13.45431662 N_solid_R2SCAN = 8 SEM_lammps_solid_R2SCAN = 1.07011515e-02 eV/atom SEM_R2SCAN_solid = 8.92927709e-03 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.39471074 R2SCAN_energy_eV_per_atom = -13.30599479 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 7.79284019e-03 eV/atom SEM_R2SCAN_liquid = 5.13798469e-03 eV/atom DH_LMP_raw_R2SCAN = 0.16925181 eV/atom DH_LMP_R2SCAN = 0.16925181 eV/atom DH_R2SCAN = 0.14832182 eV/atom STD_DH_LMP_R2SCAN = 1.32379380e-02 eV/atom STD_DH_R2SCAN = 1.03019841e-02 eV/atom COV_DH_R2SCAN_LMP = 1.33379324e-04 (eV/atom)^2 Cp_solid_R2SCAN = 2.03869531e-04 eV/atom/K Cp_liquid_R2SCAN = 2.35102083e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 140.62 K DH_raw_R2SCAN = 0.14832182 eV/atom MT_R2SCAN = 1588.28116915 K STD_R2SCAN = 53.46229706 K === DFT corrections end ===