======================================================================================================= 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: -7.5364513200000003 0.0000000000000000 -6.8623964900000001 -7.5364513200000003 0.0000000000000000 6.8623964900000001 0.0000000000000000 10.446894300000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.193 10.193 10.447 90.000 90.000 84.640 In UNIT-cell, number of atoms: 4 4 total: 8 Inverse Matrix is: -6.6344222070819400E-002 -6.6344222070819400E-002 0.0000000000000000 0.0000000000000000 0.0000000000000000 9.5722228184121669E-002 -7.2860843981925036E-002 7.2860843981925036E-002 0.0000000000000000 In SUPER-cell, number of atoms: 32 32 total: 64 POSCAR_STRCT atoms = 64 Accepted radius = 11 with 64 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src === /projects/bhin/hqj/sluschi_auto/4d0018f2-f5fc-44a6-ad46-2e33286ac9f6/Hf4Si4/Dir_lammps ['Hf', 'Si'] elements: ['Hf', 'Si'] counts: [32, 32] solid atom IDs: 1:64 liquid atom IDs: 65:128 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 = 862.457298 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=1.0 Pressure = 20293.508 Pressure trial 2: scale=1.01 Pressure = -17087.617 Pressure trial 3: scale=1.0050000000000001 Pressure = 1477.629459 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=1.0050000000000001 Pressure = 66652.941 Pressure trial 2: scale=1.0150000000000001 Pressure = 29086.9939 Pressure trial 3: scale=1.0250000000000001 Pressure = -377.542824 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=1.0250000000000001 Pressure = 19900.62986 Pressure trial 2: scale=1.0350000000000001 Pressure = -7986.732082 Pressure trial 3: scale=1.0300000000000002 Pressure = 10608.57311 Pressure trial 4: scale=1.0325000000000002 Pressure = 3233.87296 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 6632.4554137326595 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 = 23437.1952 Pressure trial 2: scale=1.0425000000000002 Pressure = 6775.01152 Pressure trial 3: scale=1.0525000000000002 Pressure = -14839.95368 Pressure trial 4: scale=1.0475000000000003 Pressure = 2472.83808 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD. 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 FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 2050.4090095999995 10798.939525631673 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 0 1 1 === 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=1.0325000000000002 Pressure = 23002.70069 Pressure trial 2: scale=1.0425000000000002 Pressure = -3266.070788 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 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, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2452.1437833000000 10429.313594218178 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 1 0 1 2800 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 2800.0000000000000 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=1.0425000000000002 Pressure = -3757.58273 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/3, step_param=1200 Pressure trial 1: scale=1.0425000000000002 Pressure = -7000.42933 Pressure trial 2: scale=1.0375000000000003 Pressure = 7709.092162 Pressure trial 3: scale=1.0400000000000003 Pressure = 6430.36917 Pressure trial 4: scale=1.0425000000000002 Pressure = -49.151091 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/4, step_param=1300 Pressure trial 1: scale=1.0425000000000002 Pressure = -5791.496176 Pressure trial 2: scale=1.0375000000000003 Pressure = 6974.63149 Pressure trial 3: scale=1.0400000000000003 Pressure = 3103.81656 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 2800, 2800, 4 Adaptive temp step = 100 2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/2, step_param=1100 Pressure trial 1: scale=1.0475000000000003 Pressure = -1461.730892 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/3, step_param=1200 Pressure trial 1: scale=1.0475000000000003 Pressure = 1522.317569 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/4, step_param=1300 Pressure trial 1: scale=1.0475000000000003 Pressure = 1526.232291 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2415.3869889735997 8674.0822817557255 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 3 1 4 2800 0 4 4 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K 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=1.0325000000000002 Pressure = -2861.603065 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0325000000000002 Pressure = 1461.857633 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0325000000000002 Pressure = 5988.255276 Pressure trial 2: scale=1.0425000000000002 Pressure = -19726.23567 Pressure trial 3: scale=1.0375000000000003 Pressure = -9341.439629 Pressure trial 4: scale=1.0325000000000004 Pressure = 9882.57005 Pressure trial 5: scale=1.0350000000000004 Pressure = -2368.84176 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2000, 2000, 4 Adaptive temp step = 100 2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2501.9460209382273 176.88702750741095 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 3 1 4 2800 0 4 4 current fit 1 2501.9460209382273 176.88702750741095 possibilities: current fit 0 2501.9460209382273 176.88702750741095 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2600.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2600, 2600, 4 Adaptive temp step = 100 2600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/1, step_param=1000 Pressure trial 1: scale=1.0400000000000003 Pressure = 3494.20477 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/2, step_param=1100 Pressure trial 1: scale=1.0400000000000003 Pressure = 10341.09678 Pressure trial 2: scale=1.0500000000000003 Pressure = -22180.59715 Pressure trial 3: scale=1.0450000000000004 Pressure = -10697.08314 Pressure trial 4: scale=1.0400000000000005 Pressure = 19413.7556 Pressure trial 5: scale=1.0425000000000004 Pressure = 4927.32956 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/3, step_param=1200 Pressure trial 1: scale=1.0425000000000004 Pressure = 5440.10618 Pressure trial 2: scale=1.0525000000000004 Pressure = -18833.48251 Pressure trial 3: scale=1.0475000000000005 Pressure = -5880.716825 Pressure trial 4: scale=1.0425000000000006 Pressure = 2453.528897 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 2600/4, step_param=1300 Pressure trial 1: scale=1.0425000000000006 Pressure = 1619.74705 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 2400, 2400, 8 Adaptive temp step = 100 2400 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/5, step_param=1400 Pressure trial 1: scale=1.0400000000000003 Pressure = 4876.251029 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/6, step_param=1500 Pressure trial 1: scale=1.0400000000000003 Pressure = -7795.668445 Pressure trial 2: scale=1.0350000000000004 Pressure = 7038.95581 Pressure trial 3: scale=1.0375000000000003 Pressure = 10721.6494 Pressure trial 4: scale=1.0400000000000003 Pressure = -4390.20522 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/7, step_param=1600 Pressure trial 1: scale=1.0400000000000003 Pressure = -1671.861268 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/8, step_param=1700 Pressure trial 1: scale=1.0400000000000003 Pressure = -390.84937 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 11} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2413.5618279997543 50.669348997213888 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 5 3 8 2600 0 4 4 2800 0 4 4 current fit 1 2413.5618279997543 50.669348997213888 possibilities: current fit 0 2413.5618279997543 50.669348997213888 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 -8.364607 0.127913 997.368685 17.673858 157.365300 0.00000005 up 0.00000000e+00 Pnma (62) solid solid solid 4.71200609e-10 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -8.210663 0.192356 1499.849440 18.109311 7270.251320 -0.00001002 down 0.00000000e+00 P1 (1) solid solid solid 5.58574202e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/1 -8.009524 0.255968 1995.845665 18.797762 7682.510508 -0.00000927 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -8.088034 0.253259 1974.727920 18.587182 4031.843031 -0.00000676 down 8.73570046e-07 P1 (1) solid solid solid 0.00000000e+00 1.77269492e-06 Both original halves agree 21200 RESOLVED 2000/3 -8.025189 0.256582 2000.634900 18.843139 -460.616050 -0.00001059 down 1.04098605e-06 P1 (1) solid solid solid 9.33424732e-08 1.98862962e-06 Both original halves agree 11300 RESOLVED 2000/4 -8.031885 0.256355 1998.863545 18.842799 -3592.140357 -0.00000437 down 1.40009932e-07 P1 (1) solid solid solid 1.53369176e-07 6.70814036e-08 Both original halves agree 21400 RESOLVED 2400/1 -8.050646 0.310032 2417.396935 18.762037 4974.558362 -0.00000205 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 81100 RESOLVED 2400/2 -7.916426 0.309546 2413.610830 19.368305 -3902.650186 -0.00001623 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2400/3 -8.054315 0.305168 2379.471820 18.675565 8560.453530 -0.00001606 down 1.00962609e-06 P1 (1) solid solid solid 0.00000000e+00 2.02989452e-06 Both original halves agree 21300 RESOLVED 2400/4 -7.714489 0.302042 2355.096035 20.283521 -6511.399135 0.00000574 up 1.82874238e-05 P1 (1) liquid liquid liquid 2.04161596e-05 1.61586880e-05 Both original halves agree 31400 RESOLVED 2400/5 -7.718207 0.306898 2392.958715 20.028546 4734.885885 0.00000664 up 2.23035645e-05 P1 (1) liquid liquid liquid 2.01508981e-05 2.28418557e-05 Both original halves agree 31500 RESOLVED 2400/6 -7.985353 0.307113 2394.637220 19.059559 426.488690 -0.00000330 down 4.93132906e-07 P1 (1) solid solid solid 0.00000000e+00 1.11274808e-06 Both original halves agree 31600 RESOLVED 2400/7 -7.953422 0.310445 2420.621670 19.089264 6281.520845 -0.00000489 down 1.41763633e-06 P1 (1) solid solid solid 0.00000000e+00 2.94253742e-06 Both original halves agree 31700 RESOLVED 2400/8 -7.724957 0.312596 2437.390790 19.986473 4782.161589 0.00001716 up 3.37044595e-05 P1 (1) liquid liquid liquid 3.16210820e-05 3.57878369e-05 Both original halves agree 11800 RESOLVED 2600/1 -7.638383 0.327431 2553.059605 20.517844 -641.101342 0.00000869 up 3.07357593e-05 P1 (1) liquid liquid liquid 3.36796982e-05 2.77918204e-05 Both original halves agree 21100 RESOLVED 2600/2 -7.669901 0.327566 2554.113595 20.188039 8236.792697 0.00002290 up 4.73920387e-05 P1 (1) liquid liquid liquid 2.93807572e-05 6.54033202e-05 Both original halves agree 11200 RESOLVED 2600/3 -7.645999 0.331973 2588.478665 20.618019 -3013.678445 0.00000896 up 4.12763760e-05 P1 (1) liquid liquid liquid 3.37848215e-05 4.87679304e-05 Both original halves agree 21300 RESOLVED 2600/4 -7.661543 0.334690 2609.658975 20.707914 -8608.150218 0.00001130 up 4.65757394e-05 P1 (1) liquid liquid liquid 4.06110156e-05 5.25404632e-05 Both original halves agree 21400 RESOLVED 2800/1 -7.610904 0.359630 2804.123095 20.516103 7062.774387 0.00001865 up 3.93375732e-05 P1 (1) liquid liquid liquid 4.22993972e-05 3.63757492e-05 Both original halves agree 11100 RESOLVED 2800/2 -7.615862 0.355168 2769.331845 20.716484 1476.310074 0.00001003 up 5.45392918e-05 P1 (1) liquid liquid liquid 2.84013855e-05 7.78295507e-05 Both original halves agree 11200 RESOLVED 2800/3 -7.614489 0.362191 2824.095025 20.444263 9663.390384 0.00002316 up 3.50299231e-05 P1 (1) liquid liquid liquid 3.41859970e-05 3.58738492e-05 Both original halves agree 11300 RESOLVED 2800/4 -7.598870 0.358946 2798.794655 20.620826 4850.844166 0.00002194 up 3.43748808e-05 P1 (1) liquid liquid liquid 4.67084252e-05 2.20413364e-05 Both original halves agree 11400 RESOLVED 500/1 -8.432358 0.063585 495.787044 17.405840 -85.565240 0.00000024 up 0.00000000e+00 Pnma (62) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 12, 'liquid': 11} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /projects/bhin/hqj/sluschi_auto/4d0018f2-f5fc-44a6-ad46-2e33286ac9f6/Hf4Si4/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 76 Total wall time = 5:21:02 Total seconds = 19262 Total GPU hours = 5.35 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 2413.5618279997543 STD_LMP = 50.66934899721389 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.99443437 PBE_energy_eV_per_atom = -9.39146556 N_solid_PBE = 5 SEM_lammps_solid_PBE = 2.45196877e-02 eV/atom SEM_PBE_solid = 2.44387377e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -7.72596568 PBE_energy_eV_per_atom = -9.13638798 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 3.73029618e-03 eV/atom SEM_PBE_liquid = 2.50825314e-03 eV/atom DH_LMP_raw_PBE = 0.26846870 eV/atom DH_LMP_PBE = 0.26846870 eV/atom DH_PBE = 0.25507758 eV/atom STD_DH_LMP_PBE = 2.48018184e-02 eV/atom STD_DH_PBE = 2.45671170e-02 eV/atom COV_DH_PBE_LMP = 6.08421103e-04 (eV/atom)^2 DH_raw_PBE = 0.25507758 eV/atom MT_PBE = 2293.17423612 K STD_PBE = 50.35128947 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 2413.5618279997543 STD_LMP = 50.66934899721389 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.99443437 R2SCAN_energy_eV_per_atom = -28.64567728 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 2.45196877e-02 eV/atom SEM_R2SCAN_solid = 2.75547652e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.72596568 R2SCAN_energy_eV_per_atom = -28.36725901 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 3.73029618e-03 eV/atom SEM_R2SCAN_liquid = 4.53819052e-03 eV/atom DH_LMP_raw_R2SCAN = 0.26846870 eV/atom DH_LMP_R2SCAN = 0.26846870 eV/atom DH_R2SCAN = 0.27841828 eV/atom STD_DH_LMP_R2SCAN = 2.48018184e-02 eV/atom STD_DH_R2SCAN = 2.79259782e-02 eV/atom COV_DH_R2SCAN_LMP = 6.92038050e-04 (eV/atom)^2 DH_raw_R2SCAN = 0.27841828 eV/atom MT_R2SCAN = 2503.00960352 K STD_R2SCAN = 57.01653845 K === DFT corrections end ===