======================================================================================================= 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: -7.3447990000000001 -7.9330369999999997 1.5117130000000003 5.4240290000000000 -7.9330309999999997 -5.1779539999999997 6.9695330000000002 -3.9656660000000001 8.1260240000000010 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 10.916 10.916 11.416 77.400 93.425 82.639 In UNIT-cell, number of atoms: 4 6 total: 10 Inverse Matrix is: -6.4819658021797136E-002 4.4588642746897521E-002 4.0470796142489114E-002 -6.1132992691870447E-002 -5.3549859686206215E-002 -2.2749523060776666E-002 2.5760410630737821E-002 -6.4376240448228012E-002 7.7248164739645298E-002 In SUPER-cell, number of atoms: 60 90 total: 150 POSCAR_STRCT atoms = 150 Accepted radius = 11 with 150 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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 = 2668.291254 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 = 30525.9588 Pressure trial 2: scale=1.01 Pressure = -25954.6063 Pressure trial 3: scale=1.0050000000000001 Pressure = 1604.675356 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 = 59439.8194 Pressure trial 2: scale=1.0150000000000001 Pressure = -6210.82958 Pressure trial 3: scale=1.0100000000000002 Pressure = 26349.5546 Pressure trial 4: scale=1.0125000000000002 Pressure = 15133.542192 Pressure trial 5: scale=1.0150000000000001 Pressure = -1638.14548 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=1.0150000000000001 Pressure = 86372.7411 Pressure trial 2: scale=1.0250000000000001 Pressure = 74562.8882 Pressure trial 3: scale=1.0350000000000001 Pressure = 29640.6803 Pressure trial 4: scale=1.0450000000000002 Pressure = 31431.6699 Pressure trial 5: scale=1.0550000000000002 Pressure = -598.873464 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 6626.7406924964462 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=1.0550000000000002 Pressure = 56984.2682 Pressure trial 2: scale=1.0650000000000002 Pressure = 40662.6274 Pressure trial 3: scale=1.0750000000000002 Pressure = 21398.2163 Pressure trial 4: scale=1.0850000000000002 Pressure = 16412.8041 Pressure trial 5: scale=1.0950000000000002 Pressure = 1883.0151 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 10796.330326010220 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=1.0550000000000002 Pressure = 25878.85651 Pressure trial 2: scale=1.0650000000000002 Pressure = 7522.71715 Pressure trial 3: scale=1.0750000000000002 Pressure = -121.6728 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 10880.105027379610 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=1.0550000000000002 Pressure = 981.5354 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: 2000/2 is unresolved at its block limit. No further MD in this batch before fitting. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 4, 'unresolved': 1, 'liquid': 2} 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: 2009.2417015000001 10644.535997545823 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1.5 0.5 2 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1750.0000000000000 K next job: 1 MD duplicate(s) at 2200.0000000000000 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=1.0550000000000002 Pressure = -26037.84763 Pressure trial 2: scale=1.0500000000000003 Pressure = -31600.94349 Pressure trial 3: scale=1.0450000000000004 Pressure = -34173.34239 Pressure trial 4: scale=1.0400000000000005 Pressure = 5663.56686 Pressure trial 5: scale=1.0425000000000004 Pressure = -28742.361798 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 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=1.0550000000000002 Pressure = 20205.4799 Pressure trial 2: scale=1.0650000000000002 Pressure = -9444.18619 Pressure trial 3: scale=1.0600000000000003 Pressure = -2781.33371 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 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': 5, 'unresolved': 1, 'liquid': 3} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2020.9401234240004 10903.989813742752 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 2000 1.5 0.5 2 2200 0 1 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 1875.0000000000000 K next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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=1.0550000000000002 Pressure = -26865.19478 Pressure trial 2: scale=1.0500000000000003 Pressure = 8982.070062 Pressure trial 3: scale=1.0525000000000002 Pressure = -2711.12084 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 2000, 2000, 4 Adaptive temp step = 100 2000 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = 2559.43169 Production: at most 8 blocks of 10000 steps, including the first === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps ['Al', 'O'] elements: ['Al', 'O'] counts: [60, 90] solid atom IDs: 1:150 liquid atom IDs: 151:300 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: 2/1 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: 2/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 10 trajectories Wrote phase_pred.csv: {'solid': 6, 'unresolved': 1, 'liquid': 3} Wrote jobs_results.out (weighted counts); 1 unresolved trajectories === running MPFit === Melting temperature and std error: 2003.8062216454000 10101.939391828018 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 1 0 1 2000 1.5 0.5 2 2200 0 1 1 2400 0 1 1 2800 0 1 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 next job: 4 MD duplicate(s) at 2000.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 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=1.0525000000000002 Pressure = -5149.89943 Pressure trial 2: scale=1.0475000000000003 Pressure = -5105.599601 Pressure trial 3: scale=1.0425000000000004 Pressure = 33298.2533 Pressure trial 4: scale=1.0450000000000004 Pressure = 14679.71171 Pressure trial 5: scale=1.0475000000000003 Pressure = 17783.8867 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=1.0475000000000003 Pressure = 12372.1993 Pressure trial 2: scale=1.0575000000000003 Pressure = -16496.16653 Pressure trial 3: scale=1.0525000000000004 Pressure = -13968.67178 Pressure trial 4: scale=1.0475000000000005 Pressure = -912.15397 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=1.0475000000000005 Pressure = 17141.1029 Pressure trial 2: scale=1.0575000000000006 Pressure = -20108.74088 Pressure trial 3: scale=1.0525000000000007 Pressure = -395.05802 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: 2/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/3, step_param=1200 Pressure trial 1: scale=1.0550000000000002 Pressure = -12150.54835 Pressure trial 2: scale=1.0500000000000003 Pressure = 5258.05037 Pressure trial 3: scale=1.0525000000000002 Pressure = -9148.14256 Pressure trial 4: scale=1.0512500000000002 Pressure = 7587.77274 Pressure trial 5: scale=1.0518750000000003 Pressure = 6908.74213 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/4, step_param=1300 Pressure trial 1: scale=1.0518750000000003 Pressure = 3138.03446 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 15 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 3} 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: 2011.2803810931280 711.82335848673404 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 1 1 2400 0 1 1 2800 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 2200.0000000000000 K next job: 4 MD duplicate(s) at 2200.0000000000000 K 2200, 2200, 4 Adaptive temp step = 100 2200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/2, step_param=1100 Pressure trial 1: scale=1.0600000000000003 Pressure = 3241.83785 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 2200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 2200/3, step_param=1200 Pressure trial 1: scale=1.0600000000000003 Pressure = -1397.06076 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=1.0600000000000003 Pressure = 11406.13717 Pressure trial 2: scale=1.0700000000000003 Pressure = 8665.38821 Pressure trial 3: scale=1.0800000000000003 Pressure = -22158.41486 Pressure trial 4: scale=1.0750000000000004 Pressure = -1647.98066 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 Initial scan stopped at 2200 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 6} 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: 2041.1644597220063 49.997569735984172 500 1 0 1 1000 1 0 1 1500 1 0 1 1750 1 0 1 1875 4 0 4 2000 3 1 4 2200 0 4 4 2400 0 1 1 2800 0 1 1 current fit 1 2041.1644597220063 49.997569735984172 possibilities: current fit 0 2041.1644597220063 49.997569735984172 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 -7.343489 0.128991 1001.253080 9.009576 2698.977290 -0.00000001 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 5.60194695e-09 Both original halves agree 11100 RESOLVED 1500/1 -7.254758 0.195531 1517.752705 9.208650 2338.251337 -0.00000135 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1750/1 -7.123005 0.227971 1769.556420 10.055885 -17786.568015 -0.00000266 down 4.96942289e-07 P1 (1) solid solid solid 2.44853527e-09 9.91436042e-07 Both original halves agree 11100 RESOLVED 1875/1 -7.113050 0.241858 1877.350140 9.976593 -30581.144850 -0.00000480 down 8.77670179e-07 P1 (1) solid solid solid 2.10060565e-07 1.54527979e-06 Both original halves agree 11100 RESOLVED 1875/2 -7.117176 0.239906 1862.203745 9.893240 -3535.804072 -0.00000411 down 4.88788952e-07 P1 (1) solid solid solid 5.73347206e-08 8.95248091e-07 Both original halves agree 11200 RESOLVED 1875/3 -7.088279 0.242913 1885.541995 10.409165 -1637.359075 -0.00000033 down 1.28880871e-06 P1 (1) solid solid solid 7.99842993e-07 1.77777442e-06 Both original halves agree 11300 RESOLVED 1875/4 -7.096030 0.244739 1899.714915 10.284673 -7280.419065 -0.00000398 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 2000/1 -7.054349 0.257005 1994.925895 10.694753 2988.259260 0.00000226 up 1.33289100e-06 P1 (1) solid solid solid 7.83898429e-07 1.88188358e-06 Both original halves agree 11100 RESOLVED 2000/2 -7.013168 0.256751 1992.957070 12.718936 -3963.382812 0.00000007 up 4.76026520e-06 P1 (1) unresolved unresolved unresolved 3.33523513e-06 6.18529527e-06 Motion lies between the solid and liquid cutoffs 81200 CONTINUE +10000 2000/3 -7.066891 0.260350 2020.892290 10.422817 -6983.587435 -0.00000021 down 6.76530494e-07 P1 (1) solid solid solid 0.00000000e+00 1.46030574e-06 Both original halves agree 11300 RESOLVED 2000/4 -7.007980 0.255046 1979.717790 12.794796 -763.316801 0.00000038 up 4.35631454e-06 P1 (1) unresolved unresolved unresolved 4.77875617e-06 3.93387292e-06 Motion lies between the solid and liquid cutoffs 81400 CONTINUE +10000 2200/1 -6.977848 0.285135 2213.276560 12.867653 -8321.819155 0.00000112 up 1.44296650e-05 P1 (1) liquid liquid liquid 1.24244353e-05 1.42491254e-05 Both original halves agree 31100 RESOLVED 2200/2 -6.983694 0.284291 2206.727735 11.747713 15114.450960 0.00000357 up 1.25826337e-05 P1 (1) liquid liquid liquid 1.05383770e-05 1.39786452e-05 Both original halves agree 11200 RESOLVED 2200/3 -6.956880 0.284574 2208.922445 12.731708 7672.504432 0.00000187 up 1.32639778e-05 P1 (1) liquid liquid liquid 1.34042392e-05 1.31237163e-05 Both original halves agree 31300 RESOLVED 2200/4 -6.965232 0.287725 2233.382965 12.995282 -2167.496887 0.00000083 up 1.33936746e-05 P1 (1) liquid liquid liquid 1.49911691e-05 1.17342063e-05 Both original halves agree 31400 RESOLVED 2400/1 -6.928887 0.309654 2403.597340 12.130194 13071.672970 0.00000310 up 1.80565992e-05 P1 (1) liquid liquid liquid 1.77860331e-05 1.72250724e-05 Both original halves agree 11100 RESOLVED 2800/1 -6.848185 0.362801 2816.136075 12.452725 22024.781210 -0.00000154 down 3.10270201e-05 P1 (1) liquid liquid liquid 2.32833915e-05 2.52406644e-05 Both original halves agree 11100 RESOLVED 500/1 -7.412247 0.064064 497.274837 8.878636 -991.515483 0.00000016 up 3.36569352e-09 P-1 (2) solid solid solid 0.00000000e+00 6.33266599e-09 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'unresolved': 2, 'liquid': 6} Wrote jobs_results.out (weighted counts); 2 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/b2fe850c-da6f-4401-9f8c-f72615eaba9e/Al4O6/Dir_lammps/cost_table.out Collected 76 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 76 Total wall time = 9:38:31 Total seconds = 34711 Total GPU hours = 9.64 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 12 MT_LMP = 2041.1644597220063 STD_LMP = 49.99756973598417 SOLID (PBE present only): lammps_poteng_eV_per_atom = -7.08659650 PBE_energy_eV_per_atom = -7.10124813 N_solid_PBE = 6 SEM_lammps_solid_PBE = 1.16437758e-02 eV/atom SEM_PBE_solid = 1.17995797e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -6.98622794 PBE_energy_eV_per_atom = -7.00072542 N_liquid_PBE = 6 SEM_lammps_liquid_PBE = 8.92830531e-03 eV/atom SEM_PBE_liquid = 8.73621830e-03 eV/atom DH_LMP_raw_PBE = 0.10036856 eV/atom DH_LMP_PBE = 0.10036856 eV/atom DH_PBE = 0.10052272 eV/atom STD_DH_LMP_PBE = 1.46728371e-02 eV/atom STD_DH_PBE = 1.46816754e-02 eV/atom COV_DH_PBE_LMP = 2.15328217e-04 (eV/atom)^2 Cp_solid_PBE = 3.60252000e-04 eV/atom/K Cp_liquid_PBE = 1.87879167e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 216.67 K DH_raw_PBE = 0.10052272 eV/atom MT_PBE = 2044.29960798 K STD_PBE = 50.84361274 K === R2SCAN correction === N rows with R2SCAN energy = 12 MT_LMP = 2041.1644597220063 STD_LMP = 49.99756973598417 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -7.08659650 R2SCAN_energy_eV_per_atom = -9.18626127 N_solid_R2SCAN = 6 SEM_lammps_solid_R2SCAN = 1.16437758e-02 eV/atom SEM_R2SCAN_solid = 1.36055250e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -6.98622794 R2SCAN_energy_eV_per_atom = -9.05321902 N_liquid_R2SCAN = 6 SEM_lammps_liquid_R2SCAN = 8.92830531e-03 eV/atom SEM_R2SCAN_liquid = 9.37308801e-03 eV/atom DH_LMP_raw_R2SCAN = 0.10036856 eV/atom DH_LMP_R2SCAN = 0.10036856 eV/atom DH_R2SCAN = 0.13304225 eV/atom STD_DH_LMP_R2SCAN = 1.46728371e-02 eV/atom STD_DH_R2SCAN = 1.65216552e-02 eV/atom COV_DH_R2SCAN_LMP = 2.40434366e-04 (eV/atom)^2 Cp_solid_R2SCAN = 3.60252000e-04 eV/atom/K Cp_liquid_R2SCAN = 1.87879167e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 216.67 K DH_raw_R2SCAN = 0.13304225 eV/atom MT_R2SCAN = 2705.63926136 K STD_R2SCAN = 100.56783834 K === DFT corrections end ===