======================================================================================================= 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: 10.663720000000000 0.53574800000000000 5.0035259999999999 -2.6659299999999999 20.477386999999997 -5.0035259999999999 -5.3318599999999998 1.0714960000000000 10.007052000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.791 21.248 11.389 93.296 92.652 99.765 In UNIT-cell, number of atoms: 12 4 34 total: 50 Inverse Matrix is: 7.5020724475136261E-002 0.0000000000000000 -3.7510362237568130E-002 1.9035712662579862E-002 4.7589281656449649E-002 1.4276784496934897E-002 3.7933580241703180E-002 -5.0955790914006625E-003 7.8414950029106700E-002 In SUPER-cell, number of atoms: 60 20 170 total: 250 POSCAR_STRCT atoms = 250 Accepted radius = 11 with 250 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/6cf53a45-f9a8-45f1-836c-c9c5707de7a5/Hf12Ta4O34/Dir_lammps ['Hf', 'Ta', 'O'] elements: ['Hf', 'Ta', 'O'] counts: [60, 20, 170] solid atom IDs: 1:250 liquid atom IDs: 251:500 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 = -9796.35985 Pressure trial 2: scale=0.995 Pressure = 16629.17121 Pressure trial 3: scale=0.9974999999999999 Pressure = 3055.30403 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=0.9974999999999999 Pressure = 29728.3376 Pressure trial 2: scale=1.0074999999999998 Pressure = -14590.34819 Pressure trial 3: scale=1.0025 Pressure = 7432.237578 Pressure trial 4: scale=1.005 Pressure = -4287.17416 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=1.005 Pressure = 38867.9406 Pressure trial 2: scale=1.015 Pressure = 1676.090525 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=1.015 Pressure = 65056.3351 Pressure trial 2: scale=1.025 Pressure = 38685.2303 Pressure trial 3: scale=1.035 Pressure = 20823.6488 Pressure trial 4: scale=1.045 Pressure = -2150.87097 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/1 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 3, '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: 2009.6456680000001 7060.7140799239551 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 0.5 0.5 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=1.045 Pressure = -23071.050845 Pressure trial 2: scale=1.04 Pressure = -6904.85657 Pressure trial 3: scale=1.0350000000000001 Pressure = -17434.754283 Pressure trial 4: scale=1.0300000000000002 Pressure = 325.38522 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, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 1994.1655440000000 6805.7694252215751 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 0.5 0.5 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=1.045 Pressure = -26557.236768 Pressure trial 2: scale=1.04 Pressure = -9272.84623 Pressure trial 3: scale=1.0350000000000001 Pressure = -3937.610524 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 5, 'unresolved': 1} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2004.8488800000002 6560.0444695472506 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 0.5 0.5 1 === Find next job to run === next job: 4 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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=1.0350000000000001 Pressure = -8715.205595 Pressure trial 2: scale=1.0300000000000002 Pressure = -3852.43389 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=1.0300000000000002 Pressure = 10474.21225 Pressure trial 2: scale=1.0400000000000003 Pressure = -15291.770927 Pressure trial 3: scale=1.0350000000000004 Pressure = -8915.40315 Pressure trial 4: scale=1.0300000000000005 Pressure = 12831.0228 Pressure trial 5: scale=1.0325000000000004 Pressure = 16311.5898 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 1875/4, step_param=1300 Pressure trial 1: scale=1.0325000000000004 Pressure = -7923.869941 Pressure trial 2: scale=1.0275000000000005 Pressure = 20050.67202 Pressure trial 3: scale=1.0300000000000005 Pressure = -9650.142386 Pressure trial 4: scale=1.0287500000000005 Pressure = 32024.1262 Pressure trial 5: scale=1.0293750000000006 Pressure = 18695.8295 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/2, step_param=1100 Pressure trial 1: scale=1.045 Pressure = 3580.8282 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.045 Pressure = -8811.45678 Pressure trial 2: scale=1.04 Pressure = 3192.31659 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/3 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 11 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 2} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2009.3429444575002 5275.0085417794216 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2 1 3 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 K 2000, 2000, 4 Adaptive temp step = 100 2000 K: 3/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.04 Pressure = 3907.6464 Production: at most 8 blocks of 10000 steps, including the first Unresolved at the 8-block limit; excluded from solid/liquid counts Completed! Phase: unresolved FIT NOW: 2000/4 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 9, 'unresolved': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2015.3135874000002 5326.7158394140606 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 === Find next job to run === next job: 1 MD duplicate(s) at 2200.0000000000000 K 2200, 2200, 1 Adaptive temp step = 100 2200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.04 Pressure = 6757.7933 Pressure trial 2: scale=1.0575 Pressure = -15369.215362 Pressure trial 3: scale=1.0525000000000002 Pressure = 4450.0234 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/3, step_param=1200 Pressure trial 1: scale=1.0525000000000002 Pressure = -8703.75418 Pressure trial 2: scale=1.0475000000000003 Pressure = 10409.79424 Pressure trial 3: scale=1.0500000000000003 Pressure = 2490.70212 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/4, step_param=1300 Pressure trial 1: scale=1.0500000000000003 Pressure = 9795.2947 Pressure trial 2: scale=1.0600000000000003 Pressure = -6135.7347 Pressure trial 3: scale=1.0550000000000004 Pressure = -373.84213 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2200, 2200, 4 Adaptive temp step = 100 2200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 16 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 3} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 2081.8046674330003 6724.3632354443507 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 2200 1 3 4 === 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=1.0550000000000004 Pressure = -1379.6105 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 4} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 2080.6448283572422 6349.8571256367268 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 2200 1 3 4 2400 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 2400.0000000000000 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=1.0550000000000004 Pressure = 2566.9313 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=1.0550000000000004 Pressure = 10776.42921 Pressure trial 2: scale=1.0650000000000004 Pressure = -3105.2629 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=1.0650000000000004 Pressure = 132.6156 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 4 Adaptive temp step = 100 2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 20 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 7} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories === running MPFit === Melting temperature and std error: 2084.6982110976569 82.819471226268774 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 2.5 1.5 4 2200 1 3 4 2400 0 4 4 current fit 1 2084.6982110976569 82.819471226268774 possibilities: current fit 1 2084.9345905577416 82.334372342269859 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 -9.878818 0.128358 995.011055 11.190887 -3732.838905 0.00000097 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.802236 0.193657 1501.200505 11.483237 -328.774170 -0.00000485 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1750/1 -9.709300 0.227162 1760.923515 12.072298 427.983419 -0.00000500 down 2.85073677e-07 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1875/1 -9.684258 0.243004 1883.724710 12.539514 6403.301355 -0.00000218 down 0.00000000e+00 P1 (1) solid solid solid 1.34049874e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 1875/2 -9.692349 0.242886 1882.810835 12.313598 2021.994039 -0.00000388 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 1875/3 -9.654800 0.240622 1865.264795 12.881828 5546.540532 0.00000061 up 8.75692095e-07 P1 (1) solid solid solid 8.12107237e-07 9.39276952e-07 Both original halves agree 11300 RESOLVED 1875/4 -9.669145 0.242870 1882.690835 12.739358 -2026.802985 -0.00000039 down 6.54545997e-07 P1 (1) solid solid solid 7.81396499e-07 5.27695495e-07 Both original halves agree 11400 RESOLVED 2000/1 -9.582161 0.259135 2008.769900 15.833379 -3331.647581 0.00000036 up 7.25742255e-06 P1 (1) unresolved unresolved unresolved 3.90529183e-06 6.63070094e-06 Motion lies between the solid and liquid cutoffs 81100 CONTINUE +10000 2000/2 -9.602040 0.255008 1976.779700 13.739899 10153.362371 0.00000242 up 2.25387611e-06 P1 (1) solid solid solid 2.57295271e-06 1.93479950e-06 Both original halves agree 11200 RESOLVED 2000/3 -9.585267 0.261775 2029.235070 16.084242 -502.299392 0.00000066 up 3.97895443e-06 P1 (1) unresolved solid unresolved 2.66388141e-06 4.82888786e-06 Motion lies between the solid and liquid cutoffs 81300 CONTINUE +10000 2000/4 -9.574777 0.257548 1996.470330 15.917681 4626.826885 0.00000032 up 7.48670731e-06 P1 (1) unresolved unresolved unresolved 7.02667764e-06 7.94673697e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 2200/1 -9.557535 0.285191 2210.758400 13.945085 20702.267615 0.00000049 up 1.43956401e-05 P1 (1) liquid liquid liquid 1.48150961e-05 1.30278670e-05 Both original halves agree 11100 RESOLVED 2200/2 -9.540505 0.283730 2199.426410 16.031914 -450.944226 0.00000070 up 4.57814089e-06 P1 (1) solid solid solid 2.07993263e-06 2.58289313e-06 Both original halves agree 41200 RESOLVED 2200/3 -9.531310 0.285300 2211.596405 15.864819 1320.209036 0.00000105 up 1.34146615e-05 P1 (1) liquid liquid liquid 1.23553084e-05 1.43904234e-05 Both original halves agree 31300 RESOLVED 2200/4 -9.541146 0.283973 2201.310515 16.150214 55.152122 0.00000096 up 1.55709815e-05 P1 (1) liquid liquid liquid 1.16215826e-05 1.34294448e-05 Both original halves agree 31400 RESOLVED 2400/1 -9.503478 0.304627 2361.417070 14.352146 19570.546350 0.00000415 up 1.42440064e-05 P1 (1) liquid liquid liquid 1.48427381e-05 1.19561143e-05 Both original halves agree 11100 RESOLVED 2400/2 -9.515891 0.311287 2413.043915 14.368642 12471.910201 0.00000095 up 1.04173966e-05 P1 (1) liquid liquid liquid 9.67348434e-06 1.11613089e-05 Both original halves agree 11200 RESOLVED 2400/3 -9.495519 0.309747 2401.112980 15.750439 3901.906563 0.00000179 up 1.02113277e-05 P1 (1) liquid liquid liquid 9.22669332e-06 1.07119633e-05 Both original halves agree 21300 RESOLVED 2400/4 -9.515968 0.309450 2398.808030 14.692715 16810.180950 0.00000101 up 1.23892549e-05 P1 (1) liquid liquid liquid 1.27205849e-05 9.95572571e-06 Both original halves agree 11400 RESOLVED 500/1 -9.951553 0.064598 500.754291 10.990765 -1910.136379 -0.00000011 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 20 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 3, 'liquid': 7} Wrote jobs_results.out (weighted counts); 3 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/6cf53a45-f9a8-45f1-836c-c9c5707de7a5/Hf12Ta4O34/Dir_lammps/cost_table.out Collected 74 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 20 Total log files (incl. subruns) = 74 Total wall time = 11:45:16 Total seconds = 42316 Total GPU hours = 11.75 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2084.698211097657 STD_LMP = 82.81947122626877 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.65652008 PBE_energy_eV_per_atom = -10.32142562 N_solid_PBE = 5 SEM_lammps_solid_PBE = 1.67442127e-02 eV/atom SEM_PBE_solid = 1.72021593e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.57272587 PBE_energy_eV_per_atom = -10.23494830 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 5.41434045e-03 eV/atom SEM_PBE_liquid = 4.60598835e-03 eV/atom DH_LMP_raw_PBE = 0.08379421 eV/atom DH_LMP_PBE = 0.08379421 eV/atom DH_PBE = 0.08647732 eV/atom STD_DH_LMP_PBE = 1.75978334e-02 eV/atom STD_DH_PBE = 1.78081277e-02 eV/atom COV_DH_PBE_LMP = 3.12901016e-04 (eV/atom)^2 Cp_solid_PBE = 6.08960800e-04 eV/atom/K Cp_liquid_PBE = 6.08960800e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 100.00 K DH_raw_PBE = 0.08647732 eV/atom MT_PBE = 2151.45066339 K STD_PBE = 89.44379641 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2084.698211097657 STD_LMP = 82.81947122626877 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.65652008 R2SCAN_energy_eV_per_atom = -22.67132469 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 1.67442127e-02 eV/atom SEM_R2SCAN_solid = 2.19565705e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.57272587 R2SCAN_energy_eV_per_atom = -22.54345690 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 5.41434045e-03 eV/atom SEM_R2SCAN_liquid = 4.93834321e-03 eV/atom DH_LMP_raw_R2SCAN = 0.08379421 eV/atom DH_LMP_R2SCAN = 0.08379421 eV/atom DH_R2SCAN = 0.12786779 eV/atom STD_DH_LMP_R2SCAN = 1.75978334e-02 eV/atom STD_DH_R2SCAN = 2.25050710e-02 eV/atom COV_DH_R2SCAN_LMP = 3.92510079e-04 (eV/atom)^2 Cp_solid_R2SCAN = 6.08960800e-04 eV/atom/K Cp_liquid_R2SCAN = 6.08960800e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 100.00 K DH_raw_R2SCAN = 0.12786779 eV/atom MT_R2SCAN = 3181.19535393 K STD_R2SCAN = 185.32810539 K === DFT corrections end ===