======================================================================================================= 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: -6.4713784600000004 6.7252540800000000 6.4063393699999995 -9.0599298700000013 -2.2417513299999996 -6.4063373599999993 -2.5885514100000000 -8.9670054799999992 6.4063454000000002 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.320 11.320 11.320 88.877 91.124 88.877 In UNIT-cell, number of atoms: 1 total: 1 Inverse Matrix is: -4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002 5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002 5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002 In SUPER-cell, number of atoms: 91 total: 91 POSCAR_STRCT atoms = 91 Accepted radius = 11 with 91 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/4462684f-1a49-4b1a-87ae-30714f1569b9/W/Dir_lammps ['W'] elements: ['W'] counts: [91] solid atom IDs: 1:91 liquid atom IDs: 92:182 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 = -10107.6161 Pressure trial 2: scale=0.995 Pressure = 23450.83188 Pressure trial 3: scale=0.9974999999999999 Pressure = 6540.21281 Pressure trial 4: scale=0.9999999999999999 Pressure = -10107.62389 Pressure trial 5: scale=0.9987499999999999 Pressure = -1812.913052 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 = 13008.40102 Pressure trial 2: scale=1.0087499999999998 Pressure = -60614.2101 Pressure trial 3: scale=1.00375 Pressure = -24711.6936 Pressure trial 4: scale=0.9987499999999999 Pressure = 13008.42085 Pressure trial 5: scale=1.00125 Pressure = -6097.78203 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 = 14606.79191 Pressure trial 2: scale=1.01125 Pressure = -62419.9992 Pressure trial 3: scale=1.00625 Pressure = -24755.581 Pressure trial 4: scale=1.0012500000000002 Pressure = 14606.79673 Pressure trial 5: scale=1.0037500000000001 Pressure = -5252.531629 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=1.0037500000000001 Pressure = 17795.42201 Pressure trial 2: scale=1.0137500000000002 Pressure = -53867.84 Pressure trial 3: scale=1.0087500000000003 Pressure = -19243.907544 Pressure trial 4: scale=1.0037500000000004 Pressure = 17795.40012 Pressure trial 5: scale=1.0062500000000003 Pressure = -1088.495057 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 6626.0561037961288 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=1.0062500000000003 Pressure = 81961.6443 Pressure trial 2: scale=1.0162500000000003 Pressure = 12724.86017 Pressure trial 3: scale=1.0262500000000003 Pressure = -45316.0726 Pressure trial 4: scale=1.0212500000000004 Pressure = -18532.928414 Pressure trial 5: scale=1.0162500000000005 Pressure = 12745.459724 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 9754.8546711451982 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=1.0162500000000005 Pressure = 69614.2911 Pressure trial 2: scale=1.0262500000000006 Pressure = 8236.891435 Pressure trial 3: scale=1.0362500000000006 Pressure = -38915.914487 Pressure trial 4: scale=1.0312500000000007 Pressure = -11799.99854 Pressure trial 5: scale=1.0262500000000008 Pressure = 8291.581343 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 12750.695938972098 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=1.0262500000000008 Pressure = 37837.6129 Pressure trial 2: scale=1.0362500000000008 Pressure = -15782.71701 Pressure trial 3: scale=1.0312500000000009 Pressure = 10310.9809 Pressure trial 4: scale=1.0337500000000008 Pressure = -4520.77616 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 17697.607884892390 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=1.0337500000000008 Pressure = -6353.13185 Pressure trial 2: scale=1.028750000000001 Pressure = 17869.72705 Pressure trial 3: scale=1.0312500000000009 Pressure = 2829.67709 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 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': 7, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4146.5076458124995 16701.073092738032 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 1 0 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 4000.0000000000000 K next job: 4 MD duplicate(s) at 4400.0000000000000 K 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=1.0312500000000009 Pressure = 1470.86442 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0312500000000009 Pressure = -4539.47455 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=1.0312500000000009 Pressure = 1311.0654 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4400, 4400, 4 Adaptive temp step = 100 4400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/2, step_param=1100 Pressure trial 1: scale=1.0337500000000008 Pressure = 13586.47259 Pressure trial 2: scale=1.0437500000000008 Pressure = -35695.17135 Pressure trial 3: scale=1.038750000000001 Pressure = -9324.91716 Pressure trial 4: scale=1.033750000000001 Pressure = 7780.51388 Pressure trial 5: scale=1.036250000000001 Pressure = 1672.40362 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/3, step_param=1200 Pressure trial 1: scale=1.036250000000001 Pressure = 5314.19765 Pressure trial 2: scale=1.046250000000001 Pressure = -36844.6199 Pressure trial 3: scale=1.0412500000000011 Pressure = -15645.78708 Pressure trial 4: scale=1.0362500000000012 Pressure = 3947.94621 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/4, step_param=1300 Pressure trial 1: scale=1.0362500000000012 Pressure = 4674.97016 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 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': 9, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4007.1561966164236 1155.3177904790091 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 3 1 4 4400 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 3600.0000000000000 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=1.0262500000000008 Pressure = 11762.33443 Pressure trial 2: scale=1.0362500000000008 Pressure = -36028.5059 Pressure trial 3: scale=1.0312500000000009 Pressure = -13258.71587 Pressure trial 4: scale=1.026250000000001 Pressure = 11956.00354 Pressure trial 5: scale=1.028750000000001 Pressure = -2383.48618 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.028750000000001 Pressure = 7747.6113 Pressure trial 2: scale=1.038750000000001 Pressure = -43363.0607 Pressure trial 3: scale=1.033750000000001 Pressure = -18387.3014 Pressure trial 4: scale=1.0287500000000012 Pressure = 6179.640187 Pressure trial 5: scale=1.031250000000001 Pressure = -5104.855186 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=1.031250000000001 Pressure = -12978.11735 Pressure trial 2: scale=1.0262500000000012 Pressure = 7307.133134 Pressure trial 3: scale=1.0287500000000012 Pressure = -4088.51727 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3600, 3600, 4 Adaptive temp step = 100 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 4096.3243756187940 157.44729769423432 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 4 0 4 4000 3 1 4 4400 0 4 4 current fit 1 4096.3243756187940 157.44729769423432 possibilities: current fit 0 4096.3243756187940 157.44729769423432 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 maise_half maise_quarter maise_eighth 1000/1 -12.268962 0.130292 1013.552944 16.085961 2626.649032 -0.00000031 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1.000000 0.999999 0.999997 1500/1 -12.195781 0.192097 1494.340285 16.231089 -2068.660251 -0.00000081 down 2.02427088e-09 Im-3m (229) solid solid solid 1.21899172e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 0.999999 0.999998 0.999991 2000/1 -12.127308 0.260373 2025.462495 16.373693 -6428.866760 -0.00000014 down 5.32275832e-09 Im-3m (229) solid solid solid 1.35171232e-09 9.29380431e-09 Both original halves agree 11100 RESOLVED 0.999998 0.999995 0.999974 2800/1 -12.004167 0.361347 2810.947090 16.480724 10606.337555 -0.00000430 down 1.96086478e-08 Im-3m (229) solid solid solid 3.87138181e-08 5.03477411e-10 Both original halves agree 11100 RESOLVED 0.999995 0.999980 0.999888 3600/1 -11.869546 0.462269 3596.029055 16.526955 43130.051800 -0.00001594 down 1.24065831e-07 Im-3m (229) solid solid solid 2.30823962e-07 1.73077010e-08 Both original halves agree 11100 RESOLVED 0.999980 0.999939 0.999728 3600/2 -11.871418 0.469552 3652.684450 16.515760 43398.634200 -0.00002294 down 8.87221982e-09 Im-3m (229) solid solid solid 1.69685642e-08 7.75875405e-10 Both original halves agree 11200 RESOLVED 0.999977 0.999942 0.999776 3600/3 -11.873565 0.467068 3633.355440 16.473838 52696.440100 -0.00003367 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11300 RESOLVED 0.999972 0.999951 0.999696 3600/4 -11.864731 0.460297 3580.686570 16.530447 44295.032400 -0.00002358 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 2.59650277e-08 Both original halves agree 11400 RESOLVED 0.999981 0.999935 0.999761 4000/1 -11.508217 0.524055 4076.665770 17.829982 -54584.274200 -0.00005274 down 2.33553635e-06 P1 (1) solid solid solid 2.65169618e-06 2.01937653e-06 Both original halves agree 11100 RESOLVED 0.952158 0.990365 0.984799 4000/2 -11.653456 0.512403 3986.022035 17.319100 -25092.762415 -0.00005417 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 0.991254 0.999272 0.997681 4000/3 -11.150476 0.508129 3952.774030 18.260181 4264.283496 0.00003321 up 3.91535370e-05 P1 (1) liquid liquid liquid 3.74633113e-05 4.08437628e-05 Both original halves agree 11300 RESOLVED 0.734469 0.724917 0.741079 4000/4 -11.672443 0.516860 4020.696095 17.302806 -27712.029820 -0.00006030 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 0.988802 0.999321 0.998729 4400/1 -11.010778 0.555310 4319.802590 18.869511 -15954.241330 0.00002549 up 6.73392588e-05 P1 (1) liquid liquid liquid 5.58506327e-05 7.88278849e-05 Both original halves agree 11100 RESOLVED 0.703579 0.721379 0.699500 4400/2 -11.017165 0.561844 4370.626230 18.835506 -13607.364197 0.00002404 up 5.65312958e-05 P1 (1) liquid liquid liquid 4.77157696e-05 6.53468220e-05 Both original halves agree 11200 RESOLVED 0.711062 0.710890 0.723636 4400/3 -11.013590 0.564493 4391.238870 18.850298 -15559.144330 0.00002444 up 4.48369753e-05 P1 (1) liquid liquid liquid 4.61667880e-05 4.35071626e-05 Both original halves agree 11300 RESOLVED 0.701488 0.713459 0.724267 4400/4 -11.010758 0.566124 4403.920235 18.918567 -19756.156615 0.00001772 up 7.96824266e-05 P1 (1) liquid liquid liquid 6.70956251e-05 9.22692281e-05 Both original halves agree 11400 RESOLVED 0.706999 0.693770 0.715921 500/1 -12.334852 0.065694 511.039381 15.997468 -1055.080368 -0.00000054 down 0.00000000e+00 Im-3m (229) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1.000000 1.000000 0.999999 ====================================================================================================================================================== Wrote summary.csv and summary.out for 17 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/4462684f-1a49-4b1a-87ae-30714f1569b9/W/Dir_lammps/cost_table.out Collected 80 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 17 Total log files (incl. subruns) = 80 Total wall time = 5:40:22 Total seconds = 20422 Total GPU hours = 5.67 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 10 MT_LMP = 4096.324375618794 STD_LMP = 157.44729769423432 SOLID (PBE present only): lammps_poteng_eV_per_atom = -11.77847111 PBE_energy_eV_per_atom = -12.50576082 N_solid_PBE = 7 SEM_lammps_solid_PBE = 5.13223791e-02 eV/atom SEM_PBE_solid = 3.50396406e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -11.00280201 PBE_energy_eV_per_atom = -11.89288713 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.01648758e-02 eV/atom SEM_PBE_liquid = 1.29644327e-02 eV/atom DH_LMP_raw_PBE = 0.77566910 eV/atom DH_LMP_PBE = 0.77566910 eV/atom DH_PBE = 0.61287370 eV/atom STD_DH_LMP_PBE = 5.23193205e-02 eV/atom STD_DH_PBE = 3.73611151e-02 eV/atom COV_DH_PBE_LMP = 1.91344922e-03 (eV/atom)^2 Cp_solid_PBE = 5.38150069e-04 eV/atom/K Cp_liquid_PBE = 5.38150069e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 628.57 K DH_raw_PBE = 0.61287370 eV/atom MT_PBE = 3236.59852905 K STD_PBE = 133.17511943 K === R2SCAN correction === N rows with R2SCAN energy = 10 MT_LMP = 4096.324375618794 STD_LMP = 157.44729769423432 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.77847111 R2SCAN_energy_eV_per_atom = -50.86349543 N_solid_R2SCAN = 7 SEM_lammps_solid_R2SCAN = 5.13223791e-02 eV/atom SEM_R2SCAN_solid = 4.08615522e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -11.00280201 R2SCAN_energy_eV_per_atom = -50.19474296 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.01648758e-02 eV/atom SEM_R2SCAN_liquid = 1.18750570e-02 eV/atom DH_LMP_raw_R2SCAN = 0.77566910 eV/atom DH_LMP_R2SCAN = 0.77566910 eV/atom DH_R2SCAN = 0.66875246 eV/atom STD_DH_LMP_R2SCAN = 5.23193205e-02 eV/atom STD_DH_R2SCAN = 4.25521260e-02 eV/atom COV_DH_R2SCAN_LMP = 2.20890215e-03 (eV/atom)^2 Cp_solid_R2SCAN = 5.38150069e-04 eV/atom/K Cp_liquid_R2SCAN = 5.38150069e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 628.57 K DH_raw_R2SCAN = 0.66875246 eV/atom MT_R2SCAN = 3531.69543836 K STD_R2SCAN = 139.44696921 K === DFT corrections end ===