======================================================================================================= 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: 0.0000000000000000 0.0000000000000000 -9.8066708800000004 0.0000000000000000 9.8066708800000004 0.0000000000000000 9.8066708800000004 0.0000000000000000 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 9.807 9.807 9.807 90.000 90.000 90.000 In UNIT-cell, number of atoms: 16 24 total: 40 Inverse Matrix is: 0.0000000000000000 -0.0000000000000000 0.10197140418359793 0.0000000000000000 0.10197140418359793 -0.0000000000000000 -0.10197140418359793 0.0000000000000000 0.0000000000000000 In SUPER-cell, number of atoms: 32 48 total: 80 POSCAR_STRCT atoms = 80 Accepted radius = 11 with 80 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/bfe85fc8-71c5-42ef-9681-03b24dd91fcd/Sc16O24/Dir_lammps ['Sc', 'O'] elements: ['Sc', 'O'] counts: [32, 48] solid atom IDs: 1:80 liquid atom IDs: 81:160 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 = 16172.32578 Pressure trial 2: scale=1.01 Pressure = -24144.7038 Pressure trial 3: scale=1.0050000000000001 Pressure = -4328.13061 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=1.0050000000000001 Pressure = 27349.4032 Pressure trial 2: scale=1.0150000000000001 Pressure = -13579.78998 Pressure trial 3: scale=1.0100000000000002 Pressure = 8248.244618 Pressure trial 4: scale=1.0125000000000002 Pressure = -6564.37832 Pressure trial 5: scale=1.0112500000000002 Pressure = -1757.729219 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=1.0112500000000002 Pressure = 47914.3324 Pressure trial 2: scale=1.0212500000000002 Pressure = 14163.87637 Pressure trial 3: scale=1.0312500000000002 Pressure = -3537.349545 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=1.0312500000000002 Pressure = 11381.10142 Pressure trial 2: scale=1.0412500000000002 Pressure = -481.65296 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 6606.2164446190873 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=1.0412500000000002 Pressure = 29897.1902 Pressure trial 2: scale=1.0512500000000002 Pressure = 26007.49849 Pressure trial 3: scale=1.0612500000000002 Pressure = 9799.92514 Pressure trial 4: scale=1.0712500000000003 Pressure = -5378.033264 Pressure trial 5: scale=1.0662500000000004 Pressure = -3120.08605 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 10798.952971183136 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=1.0412500000000002 Pressure = 17098.44675 Pressure trial 2: scale=1.0512500000000002 Pressure = -6124.828681 Pressure trial 3: scale=1.0462500000000003 Pressure = 6851.11792 Pressure trial 4: scale=1.0487500000000003 Pressure = 11785.03317 Pressure trial 5: scale=1.0512500000000002 Pressure = -2595.534024 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 6 trajectories Wrote phase_pred.csv: {'solid': 4, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2049.8939384000000 10881.551454991844 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2400.0000000000000 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=1.0412500000000002 Pressure = 1440.42684 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=1.0412500000000002 Pressure = 7726.95049 Pressure trial 2: scale=1.0512500000000002 Pressure = -16095.43306 Pressure trial 3: scale=1.0462500000000003 Pressure = -16914.90624 Pressure trial 4: scale=1.0412500000000005 Pressure = 4692.58525 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=1.0412500000000005 Pressure = 982.380188 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 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=1.0512500000000002 Pressure = 6544.01595 Pressure trial 2: scale=1.0612500000000002 Pressure = -15047.922924 Pressure trial 3: scale=1.0562500000000004 Pressure = -10028.925064 Pressure trial 4: scale=1.0512500000000005 Pressure = 12951.3291 Pressure trial 5: scale=1.0537500000000004 Pressure = 889.53844 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=1.0537500000000004 Pressure = 504.0671 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=1.0537500000000004 Pressure = -3713.66914 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 Wrote summary.csv and summary.out for 12 trajectories Wrote phase_pred.csv: {'solid': 8, 'liquid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2373.1287594102000 9583.7724937802905 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2800.0000000000000 K next job: 4 MD duplicate(s) at 2800.0000000000000 K 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=1.0662500000000004 Pressure = -2062.34634 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=1.0662500000000004 Pressure = 1058.076939 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=1.0662500000000004 Pressure = -1068.130236 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 2800, 2800, 4 Adaptive temp step = 100 2800 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': 8, 'liquid': 7} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2318.7589186269297 112.93659896958232 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2400 1 3 4 2800 0 4 4 current fit 1 2318.7589186269297 112.93659896958232 possibilities: current fit 0 2318.7589186269297 112.93659896958232 possibilities: === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 8 MD duplicate(s) at 2400.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/1, step_param=1000 Pressure trial 1: scale=1.0412500000000005 Pressure = 11851.85681 Pressure trial 2: scale=1.0512500000000005 Pressure = 4289.86826 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0512500000000005 Pressure = -7357.06553 Pressure trial 2: scale=1.0462500000000006 Pressure = 9196.09729 Pressure trial 3: scale=1.0487500000000005 Pressure = -11482.87447 Pressure trial 4: scale=1.0475000000000005 Pressure = 10125.96331 Pressure trial 5: scale=1.0481250000000006 Pressure = -10336.301968 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=1.0481250000000006 Pressure = -6750.30196 Pressure trial 2: scale=1.0431250000000007 Pressure = 8125.02708 Pressure trial 3: scale=1.0456250000000007 Pressure = 2093.23248 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=1.0456250000000007 Pressure = 11294.280837 Pressure trial 2: scale=1.0556250000000007 Pressure = -12139.362052 Pressure trial 3: scale=1.0506250000000008 Pressure = -11567.388861 Pressure trial 4: scale=1.045625000000001 Pressure = 6018.28703 Pressure trial 5: scale=1.0481250000000009 Pressure = -4041.33061 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2200 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=1.0537500000000004 Pressure = 3840.25318 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=1.0537500000000004 Pressure = 9521.9978 Pressure trial 2: scale=1.0637500000000004 Pressure = -18589.574634 Pressure trial 3: scale=1.0587500000000005 Pressure = 151.992407 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts Starting NEW trajectory 2400/7, step_param=1600 Pressure trial 1: scale=1.0587500000000005 Pressure = -9222.607648 Pressure trial 2: scale=1.0537500000000006 Pressure = 1468.80719 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=1.0537500000000006 Pressure = -3073.71829 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': 11, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2242.4372939398031 103.24626974757028 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 4 0 4 2200 2 2 4 2400 2 6 8 2800 0 4 4 current fit 1 2242.4372939398031 103.24626974757028 possibilities: current fit 1 2241.6530688329012 102.22311920092216 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 -8.918659 0.128547 1000.735720 12.624393 -1833.411647 0.00000042 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.37359921e-08 Both original halves agree 11100 RESOLVED 1500/1 -8.833627 0.194061 1510.760800 12.766668 11945.417256 -0.00001160 down 3.81078801e-08 P1 (1) solid solid solid 0.00000000e+00 1.38702334e-07 Both original halves agree 11100 RESOLVED 2000/1 -8.761374 0.258659 2013.657190 13.085595 6809.985833 -0.00001755 down 0.00000000e+00 P1 (1) solid solid solid 1.88252505e-07 0.00000000e+00 Both original halves agree 11100 RESOLVED 2000/2 -8.723852 0.262206 2041.270060 13.329020 -4427.176479 -0.00001869 down 0.00000000e+00 P1 (1) solid solid solid 7.94647166e-08 0.00000000e+00 Both original halves agree 11200 RESOLVED 2000/3 -8.625770 0.257833 2007.230170 14.120118 -28516.760850 -0.00000840 down 1.84597548e-06 P1 (1) solid solid solid 2.04258009e-06 1.64937087e-06 Both original halves agree 11300 RESOLVED 2000/4 -8.743267 0.256239 1994.817655 13.116148 6559.615209 -0.00000899 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.81321663e-09 Both original halves agree 21400 RESOLVED 2200/1 -8.470803 0.277506 2160.382170 14.933800 1628.289010 0.00000110 up 2.47060243e-05 P1 (1) liquid liquid liquid 2.78301479e-05 2.15819006e-05 Both original halves agree 31100 RESOLVED 2200/2 -8.589803 0.284308 2213.338275 14.320193 -32324.498300 -0.00001053 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 2200/3 -8.477709 0.286470 2230.168230 15.004127 -4252.835587 0.00000151 up 3.48661624e-05 P1 (1) liquid liquid liquid 3.12518660e-05 3.84804588e-05 Both original halves agree 41300 RESOLVED 2200/4 -8.629666 0.284799 2217.159845 13.648576 4329.468171 -0.00000685 down 4.12117193e-07 P1 (1) solid solid solid 0.00000000e+00 8.78881024e-07 Both original halves agree 11400 RESOLVED 2400/1 -8.432244 0.301875 2350.095495 14.955772 7988.620170 0.00000218 up 3.40227790e-05 P1 (1) liquid liquid liquid 2.67415513e-05 4.13040068e-05 Both original halves agree 11100 RESOLVED 2400/2 -8.438576 0.302636 2356.019120 14.802967 3293.473650 0.00000523 up 2.79459554e-05 P1 (1) liquid liquid liquid 2.53857347e-05 3.05061761e-05 Both original halves agree 11200 RESOLVED 2400/3 -8.671222 0.309077 2406.164595 13.502806 -3918.786840 -0.00000926 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21300 RESOLVED 2400/4 -8.443018 0.306237 2384.055615 14.900697 5157.016860 0.00000167 up 3.69823646e-05 P1 (1) liquid liquid liquid 2.31782956e-05 4.46723149e-05 Both original halves agree 11400 RESOLVED 2400/5 -8.432541 0.313103 2437.506470 15.020135 -1572.395260 0.00000547 up 3.77202557e-05 P1 (1) liquid liquid liquid 3.54168953e-05 4.00236160e-05 Both original halves agree 11500 RESOLVED 2400/6 -8.436405 0.308836 2404.285320 15.032189 1081.886077 0.00000363 up 3.48827862e-05 P1 (1) liquid liquid liquid 3.19492423e-05 3.78163302e-05 Both original halves agree 11600 RESOLVED 2400/7 -8.542690 0.304962 2374.130520 14.255761 -12238.658570 -0.00000418 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 6.71449620e-07 Both original halves agree 11700 RESOLVED 2400/8 -8.431818 0.309711 2411.097700 15.322346 1360.438726 0.00000183 up 3.13826721e-05 P1 (1) liquid liquid liquid 3.47487972e-05 2.80165469e-05 Both original halves agree 21800 RESOLVED 2800/1 -8.354292 0.361250 2812.330555 15.378682 10154.788440 0.00000228 up 5.01347367e-05 P1 (1) liquid liquid liquid 4.26041271e-05 5.76653463e-05 Both original halves agree 11100 RESOLVED 2800/2 -8.348593 0.359123 2795.770620 15.311813 8050.929170 0.00000228 up 4.24053488e-05 P1 (1) liquid liquid liquid 3.70425792e-05 4.77681183e-05 Both original halves agree 11200 RESOLVED 2800/3 -8.337171 0.354769 2761.874890 15.776381 -1616.394166 0.00000162 up 5.16041316e-05 P1 (1) liquid liquid liquid 5.44469193e-05 4.32812954e-05 Both original halves agree 21300 RESOLVED 2800/4 -8.340050 0.363689 2831.316610 15.447194 3124.275670 0.00000510 up 6.09186679e-05 P1 (1) liquid liquid liquid 6.54721085e-05 5.63652272e-05 Both original halves agree 11400 RESOLVED 500/1 -8.988888 0.063703 495.926052 12.385831 1609.600162 0.00000036 up 0.00000000e+00 Ia-3 (206) solid solid solid 0.00000000e+00 1.23587398e-08 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 23 trajectories Wrote phase_pred.csv: {'solid': 11, 'liquid': 12} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/bfe85fc8-71c5-42ef-9681-03b24dd91fcd/Sc16O24/Dir_lammps/cost_table.out Collected 84 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 23 Total log files (incl. subruns) = 84 Total wall time = 3:21:28 Total seconds = 12088 Total GPU hours = 3.36 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 2242.437293939803 STD_LMP = 103.24626974757028 SOLID (PBE present only): lammps_poteng_eV_per_atom = -8.61819969 PBE_energy_eV_per_atom = -8.59801061 N_solid_PBE = 4 SEM_lammps_solid_PBE = 2.39136848e-02 eV/atom SEM_PBE_solid = 2.36452042e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.44214734 PBE_energy_eV_per_atom = -8.41956582 N_liquid_PBE = 8 SEM_lammps_liquid_PBE = 7.56973449e-03 eV/atom SEM_PBE_liquid = 7.37521150e-03 eV/atom DH_LMP_raw_PBE = 0.17605234 eV/atom DH_LMP_PBE = 0.17605234 eV/atom DH_PBE = 0.17844479 eV/atom STD_DH_LMP_PBE = 2.50831657e-02 eV/atom STD_DH_PBE = 2.47687187e-02 eV/atom COV_DH_PBE_LMP = 6.21104087e-04 (eV/atom)^2 Cp_solid_PBE = 1.44562500e-05 eV/atom/K Cp_liquid_PBE = 1.99542708e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 50.00 K DH_raw_PBE = 0.17844479 eV/atom MT_PBE = 2272.91065327 K STD_PBE = 105.25354459 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2242.437293939803 STD_LMP = 103.24626974757028 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.61819969 R2SCAN_energy_eV_per_atom = -11.51213101 N_solid_R2SCAN = 4 SEM_lammps_solid_R2SCAN = 2.39136848e-02 eV/atom SEM_R2SCAN_solid = 2.78100837e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.44214734 R2SCAN_energy_eV_per_atom = -11.30757830 N_liquid_R2SCAN = 8 SEM_lammps_liquid_R2SCAN = 7.56973449e-03 eV/atom SEM_R2SCAN_liquid = 8.40801354e-03 eV/atom DH_LMP_raw_R2SCAN = 0.17605234 eV/atom DH_LMP_R2SCAN = 0.17605234 eV/atom DH_R2SCAN = 0.20455272 eV/atom STD_DH_LMP_R2SCAN = 2.50831657e-02 eV/atom STD_DH_R2SCAN = 2.90533207e-02 eV/atom COV_DH_R2SCAN_LMP = 7.27684753e-04 (eV/atom)^2 Cp_solid_R2SCAN = 1.44562500e-05 eV/atom/K Cp_liquid_R2SCAN = 1.99542708e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 50.00 K DH_raw_R2SCAN = 0.20455272 eV/atom MT_R2SCAN = 2605.45603397 K STD_R2SCAN = 121.62707466 K === DFT corrections end ===