======================================================================================================= 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: 4.4980170387780003 4.4980170387780003 -8.9960340775560006 -8.9960340775550005 -4.4980170387770002 -4.4980170387780003 -8.9960340775550005 8.9960340775550005 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.018 11.018 12.722 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7790023675404594E-002 -5.5580047350809188E-002 -4.1685035513105352E-002 2.7790023675404594E-002 -5.5580047350809188E-002 6.9475059188513030E-002 -8.3370071026201434E-002 -5.5580047350809188E-002 1.3895011837703843E-002 In SUPER-cell, number of atoms: 16 48 64 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/b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d/Ta4Nb12C16/Dir_lammps ['Ta', 'Nb', 'C'] elements: ['Ta', 'Nb', 'C'] counts: [16, 48, 64] 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 = -11233.73089 Pressure trial 2: scale=0.995 Pressure = 23150.7025 Pressure trial 3: scale=0.9974999999999999 Pressure = 5617.540317 Pressure trial 4: scale=0.9999999999999999 Pressure = -11233.71379 Pressure trial 5: scale=0.9987499999999999 Pressure = -2898.358158 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=0.9987499999999999 Pressure = 21081.91049 Pressure trial 2: scale=1.0087499999999998 Pressure = -48390.3338 Pressure trial 3: scale=1.00375 Pressure = -14445.00665 Pressure trial 4: scale=0.9987499999999999 Pressure = 21082.26262 Pressure trial 5: scale=1.00125 Pressure = 2931.68634 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=1.00125 Pressure = 40588.2377 Pressure trial 2: scale=1.01125 Pressure = -29538.51777 Pressure trial 3: scale=1.00625 Pressure = 14795.95566 Pressure trial 4: scale=1.00875 Pressure = -13702.50553 Pressure trial 5: scale=1.0075 Pressure = -992.40523 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=1.0075 Pressure = 108145.5099 Pressure trial 2: scale=1.0175 Pressure = 44797.4092 Pressure trial 3: scale=1.0275 Pressure = 5601.827877 Pressure trial 4: scale=1.0375 Pressure = -49038.289081 Pressure trial 5: scale=1.0325000000000002 Pressure = -13526.60807 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 6621.9436120083310 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=1.0325000000000002 Pressure = 32617.5076 Pressure trial 2: scale=1.0425000000000002 Pressure = -3271.5637 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 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': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9734.4236480793752 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0425000000000002 Pressure = 27573.9259 Pressure trial 2: scale=1.0525000000000002 Pressure = -11680.04404 Pressure trial 3: scale=1.0475000000000003 Pressure = 8003.12376 Pressure trial 4: scale=1.0500000000000003 Pressure = 3628.870455 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 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': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12734.131966272415 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0500000000000003 Pressure = 20731.46997 Pressure trial 2: scale=1.0600000000000003 Pressure = -1842.777625 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17722.525589415767 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 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0600000000000003 Pressure = -14980.004893 Pressure trial 2: scale=1.0550000000000004 Pressure = -5464.55727 Pressure trial 3: scale=1.0500000000000005 Pressure = 16773.1606 Pressure trial 4: scale=1.0525000000000004 Pressure = 13451.50333 Pressure trial 5: scale=1.0550000000000004 Pressure = -2169.44251 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17756.289013826143 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 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0500000000000003 Pressure = 2745.74233 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0500000000000003 Pressure = -1036.777814 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = 2810.81653 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0550000000000004 Pressure = -7456.8206 Pressure trial 2: scale=1.0500000000000005 Pressure = 12660.22161 Pressure trial 3: scale=1.0525000000000004 Pressure = 9036.56489 Pressure trial 4: scale=1.0550000000000004 Pressure = 1281.072213 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0550000000000004 Pressure = -2181.388016 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0550000000000004 Pressure = 10701.98832 Pressure trial 2: scale=1.0650000000000004 Pressure = -26423.437642 Pressure trial 3: scale=1.0600000000000005 Pressure = -15576.918688 Pressure trial 4: scale=1.0550000000000006 Pressure = 4668.98732 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3461.5395139917891 431.67217441468904 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 2 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0425000000000002 Pressure = 11624.07324 Pressure trial 2: scale=1.0525000000000002 Pressure = -24793.77539 Pressure trial 3: scale=1.0475000000000003 Pressure = -228.91927 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 3200, 3200, 1 Adaptive temp step = 100 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3532.3098672133578 261.56745692933924 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 2 2 4 4000 0 4 4 4400 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 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = -13066.50788 Pressure trial 2: scale=1.0425000000000004 Pressure = 453.28733 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0425000000000004 Pressure = 11156.9901 Pressure trial 2: scale=1.0525000000000004 Pressure = -23770.13615 Pressure trial 3: scale=1.0475000000000005 Pressure = -10222.21662 Pressure trial 4: scale=1.0425000000000006 Pressure = 7714.899064 Pressure trial 5: scale=1.0450000000000006 Pressure = 7613.91664 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0450000000000006 Pressure = -835.49609 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3599.7789556588696 113.33744891706651 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 2 2 4 4000 0 4 4 4400 0 1 1 current fit 1 3599.7789556588696 113.33744891706651 possibilities: current fit 0 3599.7789556588696 113.33744891706651 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 -10.246018 0.128839 1000.651225 11.665974 191.540378 0.00000009 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.174714 0.192085 1491.857965 11.835360 -4496.480566 0.00000151 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -10.049184 0.258082 2004.436905 11.969587 24916.963565 -0.00001986 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -9.899068 0.366618 2847.402425 12.340368 15348.513176 -0.00003075 down 1.43273211e-07 P1 (1) solid solid solid 0.00000000e+00 2.90128834e-07 Both original halves agree 11100 RESOLVED 3200/1 -9.720755 0.415430 3226.507690 12.983664 -25097.232000 -0.00003924 down 5.75029998e-08 P1 (1) solid solid solid 0.00000000e+00 4.49978501e-07 Both original halves agree 11100 RESOLVED 3200/2 -9.765919 0.421297 3272.076760 12.990278 -47835.611950 -0.00004471 down 3.80874466e-08 P1 (1) solid solid solid 7.69448142e-09 5.74249978e-08 Both original halves agree 11200 RESOLVED 3200/3 -9.816194 0.419883 3261.092595 12.704214 -17323.581075 -0.00004266 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 3200/4 -9.735554 0.426069 3309.135970 12.998013 -38242.283100 -0.00003971 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 3600/1 -9.759869 0.469730 3648.240165 12.611209 21788.840370 -0.00002610 down 0.00000000e+00 P1 (1) solid solid solid 1.23346092e-08 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -9.075487 0.462841 3594.736245 14.484574 -10214.747602 0.00001655 up 6.16584551e-05 P1 (1) liquid liquid liquid 6.40593400e-05 5.92575701e-05 Both original halves agree 31200 RESOLVED 3600/3 -9.691913 0.473698 3679.056660 12.978062 -10725.145512 -0.00001930 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 3600/4 -9.056576 0.461051 3580.830585 14.596689 -4665.107020 0.00000730 up 6.48884327e-05 P1 (1) liquid liquid liquid 6.61333700e-05 4.21184519e-05 Both original halves agree 51400 RESOLVED 4000/1 -9.012316 0.514294 3994.357005 14.453877 9372.658686 0.00003182 up 8.48672493e-05 P1 (1) liquid liquid liquid 1.08038067e-04 6.16964315e-05 Both original halves agree 11100 RESOLVED 4000/2 -9.004907 0.509563 3957.612075 14.443181 10744.834915 0.00002694 up 5.81803067e-05 P1 (1) liquid liquid liquid 4.53863414e-05 6.45517014e-05 Both original halves agree 11200 RESOLVED 4000/3 -9.006480 0.512556 3980.852840 14.431600 11911.249130 0.00003217 up 8.23934387e-05 P1 (1) liquid liquid liquid 5.99351230e-05 7.64456849e-05 Both original halves agree 11300 RESOLVED 4000/4 -9.005505 0.513751 3990.138355 14.485441 8360.396875 0.00002738 up 8.52640509e-05 P1 (1) liquid liquid liquid 7.00070247e-05 8.75692134e-05 Both original halves agree 11400 RESOLVED 4400/1 -8.912538 0.564876 4387.206095 14.814105 9952.078819 0.00001716 up 9.95701512e-05 P1 (1) liquid liquid liquid 9.35291479e-05 1.05611154e-04 Both original halves agree 11100 RESOLVED 500/1 -10.311766 0.064345 499.748798 11.526482 933.453102 -0.00000027 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/b84b3fd2-6f0b-49e0-a9ac-2b5c95c8872d/Ta4Nb12C16/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 74 Total wall time = 3:02:15 Total seconds = 10935 Total GPU hours = 3.04 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 3599.7789556588696 STD_LMP = 113.33744891706651 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.77401120 PBE_energy_eV_per_atom = -9.93856367 N_solid_PBE = 6 SEM_lammps_solid_PBE = 2.31031032e-02 eV/atom SEM_PBE_solid = 2.07247076e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.02038047 PBE_energy_eV_per_atom = -9.21798903 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 1.73162120e-02 eV/atom SEM_PBE_liquid = 1.27877154e-02 eV/atom DH_LMP_raw_PBE = 0.75363073 eV/atom DH_LMP_PBE = 0.75363073 eV/atom DH_PBE = 0.72057464 eV/atom STD_DH_LMP_PBE = 2.88722111e-02 eV/atom STD_DH_PBE = 2.43523956e-02 eV/atom COV_DH_PBE_LMP = 6.90981279e-04 (eV/atom)^2 Cp_solid_PBE = 1.17633057e-04 eV/atom/K Cp_liquid_PBE = 1.97406738e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 533.33 K DH_raw_PBE = 0.72057464 eV/atom MT_PBE = 3441.88381805 K STD_PBE = 111.86507580 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 3599.7789556588696 STD_LMP = 113.33744891706651 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.77401120 R2SCAN_energy_eV_per_atom = -20.45318523 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 2.31031032e-02 eV/atom SEM_R2SCAN_solid = 2.18164814e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.02038047 R2SCAN_energy_eV_per_atom = -19.68161368 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 1.73162120e-02 eV/atom SEM_R2SCAN_liquid = 1.42817772e-02 eV/atom DH_LMP_raw_R2SCAN = 0.75363073 eV/atom DH_LMP_R2SCAN = 0.75363073 eV/atom DH_R2SCAN = 0.77157155 eV/atom STD_DH_LMP_R2SCAN = 2.88722111e-02 eV/atom STD_DH_R2SCAN = 2.60754294e-02 eV/atom COV_DH_R2SCAN_LMP = 7.43359894e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.17633057e-04 eV/atom/K Cp_liquid_R2SCAN = 1.97406738e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 533.33 K DH_raw_R2SCAN = 0.77157155 eV/atom MT_R2SCAN = 3685.47476646 K STD_R2SCAN = 119.10000978 K === DFT corrections end ===