======================================================================================================= 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: 5.6758074700000005 8.0268046500000008 6.5538585600000001 2.8379037500000006 -8.0268046500000008 8.1923232000000006 10.405647050000001 -2.6756015500000001 -4.9153939199999996 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.815 11.815 11.815 85.588 87.796 87.796 In UNIT-cell, number of atoms: 1 1 total: 2 Inverse Matrix is: 3.7372869476047149E-002 1.3347453384302554E-002 7.2076248275233790E-002 6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002 4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002 In SUPER-cell, number of atoms: 66 66 total: 132 POSCAR_STRCT atoms = 132 Accepted radius = 11 with 132 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 = -9605.21953 Pressure trial 2: scale=0.995 Pressure = 22056.5439 Pressure trial 3: scale=0.9974999999999999 Pressure = 6053.97801 Pressure trial 4: scale=0.9999999999999999 Pressure = -9605.21953 Pressure trial 5: scale=0.9987499999999999 Pressure = -1825.569381 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 = 21477.7565 Pressure trial 2: scale=1.0087499999999998 Pressure = -39281.3659 Pressure trial 3: scale=1.00375 Pressure = -10765.76446 Pressure trial 4: scale=0.9987499999999999 Pressure = 21477.7565 Pressure trial 5: scale=1.00125 Pressure = 4694.505863 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 = 50638.386 Pressure trial 2: scale=1.01125 Pressure = -4777.492481 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=1.01125 Pressure = 75056.974 Pressure trial 2: scale=1.02125 Pressure = 18343.31746 Pressure trial 3: scale=1.03125 Pressure = -12500.02726 Pressure trial 4: scale=1.02625 Pressure = 8319.03083 Pressure trial 5: scale=1.02875 Pressure = -4047.68081 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 6613.9354414704485 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=1.02875 Pressure = 40437.6503 Pressure trial 2: scale=1.03875 Pressure = 6613.000982 Pressure trial 3: scale=1.04875 Pressure = -31623.521952 Pressure trial 4: scale=1.0437500000000002 Pressure = -15673.20693 Pressure trial 5: scale=1.0387500000000003 Pressure = 2396.149029 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 9749.6363031910714 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=1.0387500000000003 Pressure = 39602.4374 Pressure trial 2: scale=1.0487500000000003 Pressure = 14780.59785 Pressure trial 3: scale=1.0587500000000003 Pressure = -8882.127534 Pressure trial 4: scale=1.0537500000000004 Pressure = 2801.76053 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 12751.684921850143 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=1.0537500000000004 Pressure = 17879.7823 Pressure trial 2: scale=1.0637500000000004 Pressure = -8954.139527 Pressure trial 3: scale=1.0587500000000005 Pressure = 6046.24515 Pressure trial 4: scale=1.0612500000000005 Pressure = 5968.74985 Pressure trial 5: scale=1.0637500000000004 Pressure = -9118.171837 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 17756.827911225286 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=1.0637500000000004 Pressure = -18651.991342 Pressure trial 2: scale=1.0587500000000005 Pressure = -10891.564702 Pressure trial 3: scale=1.0537500000000006 Pressure = 4211.33903 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 17689.784237606626 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=1.0537500000000004 Pressure = 175.73396 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=1.0537500000000004 Pressure = -5273.83621 Pressure trial 2: scale=1.0487500000000005 Pressure = 11563.67851 Pressure trial 3: scale=1.0512500000000005 Pressure = 14194.69192 Pressure trial 4: scale=1.0537500000000004 Pressure = -5367.20067 Pressure trial 5: scale=1.0525000000000004 Pressure = 3412.9455 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 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 10 trajectories Wrote phase_pred.csv: {'solid': 7, 'unresolved': 1, 'liquid': 2} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 3702.0312686899997 16782.790300148332 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 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 ERROR: trajectory scheduler failed; stopping Stopped: MD scheduler failed at 3600 K (exit 2). === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps ['Hf', 'C'] elements: ['Hf', 'C'] counts: [66, 66] solid atom IDs: 1:132 liquid atom IDs: 133:264 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 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 9 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3702.0312686899997 16735.942297304362 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 2 0 2 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: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0525000000000004 Pressure = -9067.36923 Pressure trial 2: scale=1.0475000000000005 Pressure = 10094.50333 Pressure trial 3: scale=1.0500000000000005 Pressure = 2544.01015 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=1.0500000000000005 Pressure = 3160.651427 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 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=1.0537500000000006 Pressure = 494.59676 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=1.0537500000000006 Pressure = 9829.09844 Pressure trial 2: scale=1.0637500000000006 Pressure = -12019.157096 Pressure trial 3: scale=1.0587500000000007 Pressure = -11334.37821 Pressure trial 4: scale=1.0537500000000009 Pressure = 2760.37977 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=1.0537500000000009 Pressure = 13282.238 Pressure trial 2: scale=1.0637500000000009 Pressure = -20411.233607 Pressure trial 3: scale=1.058750000000001 Pressure = -4108.64847 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 Initial scan stopped at 4000 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3797.2784021903376 105.73444680369262 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 0 4 4 4400 0 1 1 current fit 1 3797.2784021903376 105.73444680369262 possibilities: current fit 0 3797.2784021903376 105.73444680369262 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 -10.414784 0.130884 1016.414721 12.870645 53.074254 -0.00000064 down 2.56602092e-10 solid solid solid 6.33476596e-11 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -10.314936 0.193998 1506.542030 13.126385 -6604.111614 -0.00000117 down 7.99101525e-08 solid solid solid 3.20466708e-08 1.27773634e-07 Both original halves agree 11100 RESOLVED 2000/1 -10.208315 0.255734 1985.968625 13.191753 26701.682550 -0.00001834 down 0.00000000e+00 solid solid solid 3.05306895e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED 2800/1 -10.062757 0.365569 2838.921020 13.749501 -4679.274455 -0.00003878 down 9.99500338e-08 solid solid solid 3.72386748e-09 1.96176200e-07 Both original halves agree 11100 RESOLVED 3600/1 -9.618705 0.463471 3599.199375 14.848010 -6231.490886 -0.00001619 down 1.54904029e-06 solid solid solid 1.92019365e-07 2.90606122e-06 Both original halves agree 11100 RESOLVED 3600/2 -9.738152 0.467413 3629.810550 14.729962 -25678.612335 -0.00003436 down 0.00000000e+00 solid solid solid 4.33584862e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 3600/3 -9.894299 0.459204 3566.061280 14.041649 9981.265063 -0.00001879 down 0.00000000e+00 solid solid solid 7.08844070e-08 0.00000000e+00 Both original halves agree 31300 RESOLVED 3600/4 -9.839009 0.473110 3674.054300 14.443512 -18611.656675 -0.00002169 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21400 RESOLVED 4000/1 -9.079713 0.511934 3975.552730 16.418765 -3077.683530 0.00002389 up 8.64421696e-05 liquid liquid liquid 9.14345973e-05 8.14497419e-05 Both original halves agree 21100 RESOLVED 4000/2 -9.095489 0.515802 4005.592705 16.374011 -4332.074800 0.00001586 up 7.44630704e-05 liquid liquid liquid 6.34971018e-05 8.54290389e-05 Both original halves agree 31200 RESOLVED 4000/3 -9.094621 0.516453 4010.645415 16.301652 670.660716 0.00002368 up 5.55012158e-05 liquid liquid liquid 5.21945423e-05 5.88078894e-05 Both original halves agree 21300 RESOLVED 4000/4 -9.073418 0.511866 3975.026920 16.524180 -11119.916620 0.00002052 up 1.06830802e-04 liquid liquid liquid 1.04352185e-04 1.09309419e-04 Both original halves agree 21400 RESOLVED 4400/1 -9.048768 0.565133 4388.685450 16.167604 18643.882360 0.00003480 up 7.11827815e-05 liquid liquid liquid 5.71577956e-05 8.52077673e-05 Both original halves agree 11100 RESOLVED 500/1 -10.481915 0.065369 507.641724 12.715573 -129.783063 -0.00000022 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== 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 Wrote /projects/bhin/hqj/sluschi_auto/553d111f-170a-4aba-be59-a068ad8edd6d/HfC/Dir_lammps/cost_table.out Collected 61 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 14 Total log files (incl. subruns) = 61 Total wall time = 58:40:53 Total seconds = 211253 Total GPU hours = 58.68 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3797.2784021903376 STD_LMP = 105.73444680369262 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.78845852 PBE_energy_eV_per_atom = -11.18627544 N_solid_PBE = 4 SEM_lammps_solid_PBE = 5.51118709e-02 eV/atom SEM_PBE_solid = 5.77839173e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -9.09610597 PBE_energy_eV_per_atom = -10.50284847 N_liquid_PBE = 4 SEM_lammps_liquid_PBE = 5.19986081e-03 eV/atom SEM_PBE_liquid = 1.93881232e-03 eV/atom DH_LMP_raw_PBE = 0.69235256 eV/atom DH_LMP_PBE = 0.69235256 eV/atom DH_PBE = 0.68342698 eV/atom STD_DH_LMP_PBE = 5.53566335e-02 eV/atom STD_DH_PBE = 5.78164345e-02 eV/atom COV_DH_PBE_LMP = 3.19351854e-03 (eV/atom)^2 DH_raw_PBE = 0.68342698 eV/atom MT_PBE = 3748.32513681 K STD_PBE = 107.76035120 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3797.2784021903376 STD_LMP = 105.73444680369262 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.78845852 R2SCAN_energy_eV_per_atom = -29.25171284 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 5.51118709e-02 eV/atom SEM_R2SCAN_solid = 6.53435275e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.09610597 R2SCAN_energy_eV_per_atom = -28.49369838 N_liquid_R2SCAN = 4 SEM_lammps_liquid_R2SCAN = 5.19986081e-03 eV/atom SEM_R2SCAN_liquid = 1.88480483e-03 eV/atom DH_LMP_raw_R2SCAN = 0.69235256 eV/atom DH_LMP_R2SCAN = 0.69235256 eV/atom DH_R2SCAN = 0.75801445 eV/atom STD_DH_LMP_R2SCAN = 5.53566335e-02 eV/atom STD_DH_R2SCAN = 6.53707051e-02 eV/atom COV_DH_R2SCAN_LMP = 3.60923723e-03 (eV/atom)^2 DH_raw_R2SCAN = 0.75801445 eV/atom MT_R2SCAN = 4157.40779403 K STD_R2SCAN = 121.27262953 K === DFT corrections end ===